SIMILAR PATTERNS OF AMINO ACIDS FOR 4QGI_A_ROCA101_1

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1azz COLLAGENASE

(Leptuca
pugilator) 		PF00089
(Trypsin) 		5 GLY A  61
ALA A  61
ASP A  60
THR A  89
THR A  54
 None
 0.84A 4qgiA-1azzA:
undetectable		 4qgiA-1azzA:
18.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1cp2 NITROGENASE IRON
PROTEIN

(Clostridium
pasteurianum) 		PF00142
(Fer4_NifH) 		5 ASP A  38
ALA A  41
GLY A  13
ILE A  12
THR A  18
 None
 0.98A 4qgiA-1cp2A:
undetectable		 4qgiA-1cp2A:
17.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1hvc HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		6 ALA A  28
ASP A  29
ASP A  30
GLY A  48
THR A  80
VAL A  82
 A79  A 800 (-3.1A)
A79  A 800 (-2.8A)
A79  A 800 ( 4.9A)
A79  A 800 (-3.6A)
None
A79  A 800 (-4.5A)
 0.97A 4qgiA-1hvcA:
14.1		 4qgiA-1hvcA:
97.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1hvc HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		6 ALA A  28
ASP A  29
ASP A  30
GLY A  48
THR A  80
VAL A  82
 A79  A 800 (-3.2A)
A79  A 800 (-2.7A)
A79  A 800 ( 4.7A)
A79  A 800 (-4.1A)
None
A79  A 800 (-4.5A)
 0.92A 4qgiA-1hvcA:
14.1		 4qgiA-1hvcA:
97.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1hvc HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		10 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
GLY A  49
ILE A  50
THR A  80
VAL A  82
 A79  A 800 (-2.7A)
A79  A 800 (-3.0A)
A79  A 800 (-3.1A)
A79  A 800 (-2.8A)
A79  A 800 ( 4.9A)
A79  A 800 ( 3.2A)
A79  A 800 ( 3.7A)
A79  A 800 (-3.8A)
None
A79  A 800 (-4.5A)
 0.50A 4qgiA-1hvcA:
14.1		 4qgiA-1hvcA:
97.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1hvc HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		10 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
GLY A  49
ILE A  50
THR A  80
VAL A  82
 A79  A 800 (-2.8A)
A79  A 800 (-3.0A)
A79  A 800 (-3.2A)
A79  A 800 (-2.7A)
A79  A 800 ( 4.7A)
A79  A 800 ( 3.4A)
A79  A 800 (-3.4A)
A79  A 800 ( 4.0A)
None
A79  A 800 (-4.5A)
 0.40A 4qgiA-1hvcA:
14.1		 4qgiA-1hvcA:
97.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1kpl PUTATIVE CLC FAMILY,
CHLORINE TRANSPORT
PROTEIN

(Salmonella
enterica) 		PF00654
(Voltage_CLC) 		6 GLY A 105
ALA A 104
ILE A 154
THR A 151
ILE A 109
VAL A 122
 None
 1.29A 4qgiA-1kplA:
undetectable		 4qgiA-1kplA:
12.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1p2f RESPONSE REGULATOR

(Thermotoga
maritima) 		PF00072
(Response_reg)
PF00486
(Trans_reg_C) 		5 GLY A  93
ALA A  94
ASP A  95
ILE A  61
THR A  78
 None
 0.83A 4qgiA-1p2fA:
undetectable		 4qgiA-1p2fA:
19.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1poi GLUTACONATE COENZYME
A-TRANSFERASE

(Acidaminococcus
fermentans) 		PF01144
(CoA_trans) 		5 GLY B 134
GLY B 107
ILE B 106
THR B  31
VAL B  69
 None
 0.90A 4qgiA-1poiB:
undetectable		 4qgiA-1poiB:
18.91
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1q9p HIV-1 PROTEASE

(Homo sapiens) 		PF00077
(RVP) 		6 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
THR A  80
 None
 0.67A 4qgiA-1q9pA:
10.2		 4qgiA-1q9pA:
92.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1r76 PECTATE LYASE

(Niveispirillum
irakense) 		PF09492
(Pec_lyase) 		5 GLY A 252
ALA A 251
THR A 265
ILE A 263
THR A 271
 None
 0.97A 4qgiA-1r76A:
undetectable		 4qgiA-1r76A:
14.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1s1d APYRASE

(Homo sapiens) 		PF06079
(Apyrase) 		5 GLY A 157
ALA A 144
ASP A 112
ILE A 101
VAL A 129
 None
None
GP2  A4001 (-4.2A)
TRS  A5001 ( 4.9A)
None
 0.94A 4qgiA-1s1dA:
undetectable		 4qgiA-1s1dA:
17.38
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1siv SIV PROTEASE

(Simian
immunodeficiency
virus) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
GLY A  49
ILE A  50
THR A  80
 None
 0.45A 4qgiA-1sivA:
18.1		 4qgiA-1sivA:
48.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1vrg PROPIONYL-COA
CARBOXYLASE, BETA
SUBUNIT

(Thermotoga
maritima) 		PF01039
(Carboxyl_trans) 		5 GLY A 416
ALA A 417
ASP A 418
ILE A 346
VAL A 360
 None
 0.92A 4qgiA-1vrgA:
undetectable		 4qgiA-1vrgA:
11.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1x0u HYPOTHETICAL
METHYLMALONYL-COA
DECARBOXYLASE ALPHA
SUBUNIT

(Sulfurisphaera
tokodaii) 		PF01039
(Carboxyl_trans) 		5 GLY A 424
ALA A 425
ASP A 426
ILE A 354
VAL A 368
 None
 0.91A 4qgiA-1x0uA:
undetectable		 4qgiA-1x0uA:
11.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1xa0 PUTATIVE NADPH
DEPENDENT
OXIDOREDUCTASES

(Geobacillus
stearothermophilus) 		PF00107
(ADH_zinc_N) 		5 GLY A 131
ALA A 130
ILE A  66
ILE A  87
VAL A 324
 None
SO4  A 329 ( 4.2A)
None
None
None
 0.94A 4qgiA-1xa0A:
undetectable		 4qgiA-1xa0A:
17.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1xfg GLUCOSAMINE--FRUCTOS
E-6-PHOSPHATE
AMINOTRANSFERASE
[ISOMERIZING]

(Escherichia
coli) 		PF13522
(GATase_6) 		5 ALA A  13
ASP A  11
THR A  67
GLY A  68
ILE A  69
 None
 0.99A 4qgiA-1xfgA:
undetectable		 4qgiA-1xfgA:
18.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ywf PHOSPHOTYROSINE
PROTEIN PHOSPHATASE
PTPB

(Mycobacterium
tuberculosis) 		PF13350
(Y_phosphatase3) 		6 GLY A 261
ALA A 260
ASP A 259
ILE A 246
GLY A 254
VAL A 174
 None
 1.20A 4qgiA-1ywfA:
undetectable		 4qgiA-1ywfA:
11.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2fav REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)

(Severe acute
respiratory
syndrome-related
coronavirus) 		PF01661
(Macro) 		5 GLY A 104
ALA A 103
ILE A 132
GLY A 134
VAL A  97
 None
 0.99A 4qgiA-2favA:
undetectable		 4qgiA-2favA:
21.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2fmb EQUINE INFECTIOUS
ANEMIA VIRUS
PROTEASE

(Equine
infectious
anemia virus) 		PF00077
(RVP) 		7 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ILE A  53
GLY A  55
VAL A  87
 LP1  A 201 (-2.3A)
LP1  A 201 (-3.8A)
LP1  A 201 (-3.5A)
LP1  A 201 (-3.6A)
LP1  A 201 (-4.6A)
LP1  A 201 (-3.4A)
LP1  A 201 ( 4.9A)
 0.53A 4qgiA-2fmbA:
14.7		 4qgiA-2fmbA:
31.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2g40 CONSERVED
HYPOTHETICAL PROTEIN

(Deinococcus
radiodurans) 		PF02589
(LUD_dom) 		5 GLY A  56
ALA A  57
ILE A 130
THR A 129
GLY A 128
 None
 0.74A 4qgiA-2g40A:
undetectable		 4qgiA-2g40A:
18.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2p4g HYPOTHETICAL PROTEIN

(Corynebacterium
diphtheriae) 		PF01872
(RibD_C) 		5 GLY A 251
ASP A  61
ILE A  40
THR A  41
ILE A  43
 None
EDO  A 278 (-3.2A)
EDO  A 278 ( 3.9A)
None
None
 0.95A 4qgiA-2p4gA:
undetectable		 4qgiA-2p4gA:
17.15
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2r9h H(+)/CL(-) EXCHANGE
TRANSPORTER CLCA

(Escherichia
coli) 		PF00654
(Voltage_CLC) 		6 GLY A 105
ALA A 104
ILE A 154
THR A 151
GLY A 149
ILE A 109
 None
None
None
None
CL  A   2 ( 4.2A)
CL  A   2 ( 4.9A)
 1.34A 4qgiA-2r9hA:
undetectable		 4qgiA-2r9hA:
13.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2rkf PROTEASE RETROPEPSIN

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
GLY A  49
ILE A  50
THR A  80
 AB1  A 501 (-2.4A)
AB1  A 501 (-3.9A)
AB1  A 501 (-3.5A)
AB1  A 501 ( 3.3A)
AB1  A 501 (-3.8A)
AB1  A 501 (-3.5A)
AB1  A 501 (-3.8A)
None
 0.53A 4qgiA-2rkfA:
20.7		 4qgiA-2rkfA:
85.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2uv8 FATTY ACID SYNTHASE
SUBUNIT BETA (FAS1)

(Saccharomyces
cerevisiae) 		PF00698
(Acyl_transf_1)
PF01575
(MaoC_dehydratas)
PF08354
(DUF1729)
PF13452
(MaoC_dehydrat_N)
PF16073
(SAT) 		5 GLY G 621
ALA G 620
ILE G 617
GLY G 648
ILE G 676
 None
FMN  G3051 ( 4.7A)
None
None
None
 0.93A 4qgiA-2uv8G:
undetectable		 4qgiA-2uv8G:
4.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2va8 SKI2-TYPE HELICASE

(Sulfolobus
solfataricus) 		PF00270
(DEAD)
PF00271
(Helicase_C) 		5 ALA A 233
ASP A 232
GLY A 355
ILE A 354
VAL A 404
 None
 0.86A 4qgiA-2va8A:
undetectable		 4qgiA-2va8A:
10.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2vr2 DIHYDROPYRIMIDINASE

(Homo sapiens) 		PF01979
(Amidohydro_1) 		5 ASP A 354
GLY A 351
ASP A  65
THR A  87
GLY A  86
 None
 0.99A 4qgiA-2vr2A:
undetectable		 4qgiA-2vr2A:
12.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2z51 NIFU-LIKE PROTEIN 2,
CHLOROPLAST

(Arabidopsis
thaliana) 		PF01106
(NifU) 		5 GLY A 103
ALA A 105
ILE A 123
THR A 124
GLY A 125
 None
 0.84A 4qgiA-2z51A:
undetectable		 4qgiA-2z51A:
23.93
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2z55 ARCHAERHODOPSIN-2

(Halobacterium
sp. AUS-2) 		PF01036
(Bac_rhodopsin) 		5 GLY A 223
ILE A  51
THR A  28
GLY A  27
ILE A  26
 None
 0.92A 4qgiA-2z55A:
undetectable		 4qgiA-2z55A:
17.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3aqp PROBABLE SECDF
PROTEIN-EXPORT
MEMBRANE PROTEIN

(Thermus
thermophilus) 		PF02355
(SecD_SecF)
PF07549
(Sec_GG) 		5 GLY A 327
ALA A 329
GLY A 274
ILE A 271
VAL A 693
 None
 0.86A 4qgiA-3aqpA:
undetectable		 4qgiA-3aqpA:
9.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3c8t FUMARATE LYASE

(Chelativorans
sp. BNC1) 		PF00206
(Lyase_1)
PF10397
(ADSL_C) 		5 GLY A 341
ALA A 343
ASP A  27
GLY A 132
ILE A 129
 None
 0.99A 4qgiA-3c8tA:
undetectable		 4qgiA-3c8tA:
14.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3fhx PYRIDOXAL KINASE

(Homo sapiens) 		PF08543
(Phos_pyr_kin) 		5 GLY A 234
ALA A 235
THR A  82
GLY A  83
VAL A  14
 SO4  A 314 (-3.5A)
SO4  A 314 (-3.6A)
None
None
None
 0.86A 4qgiA-3fhxA:
undetectable		 4qgiA-3fhxA:
16.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3fpc NADP-DEPENDENT
ALCOHOL
DEHYDROGENASE

(Entamoeba
histolytica;
Thermoanaerobacter
brockii) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 GLY A 211
ALA A 212
ASP A 214
GLY A 192
VAL A 240
 None
 0.82A 4qgiA-3fpcA:
undetectable		 4qgiA-3fpcA:
15.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3h8y MAJOR CARBOXYSOME
SHELL PROTEIN 1C

(Halothiobacillus
neapolitanus) 		PF00936
(BMC) 		5 GLY A  55
ALA A  56
THR A   5
GLY A   6
ILE A   7
 None
 0.91A 4qgiA-3h8yA:
undetectable		 4qgiA-3h8yA:
22.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3hea ARYLESTERASE

(Pseudomonas
fluorescens) 		PF00561
(Abhydrolase_1) 		5 GLY A 221
ALA A 249
ILE A 217
GLY A 119
VAL A 255
 None
 0.99A 4qgiA-3heaA:
undetectable		 4qgiA-3heaA:
15.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3iay DNA POLYMERASE DELTA
CATALYTIC SUBUNIT

(Saccharomyces
cerevisiae) 		PF00136
(DNA_pol_B)
PF03104
(DNA_pol_B_exo1) 		5 ASP A 976
GLY A 975
ALA A 971
ILE A 811
GLY A 598
 None
 0.81A 4qgiA-3iayA:
undetectable		 4qgiA-3iayA:
8.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3imf SHORT CHAIN
DEHYDROGENASE

(Bacillus
anthracis) 		PF13561
(adh_short_C2) 		5 GLY A  18
ALA A  20
THR A   9
GLY A  10
THR A  56
 None
 0.97A 4qgiA-3imfA:
undetectable		 4qgiA-3imfA:
17.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3jr2 HEXULOSE-6-PHOSPHATE
SYNTHASE SGBH

(Vibrio cholerae) 		PF00215
(OMPdecase) 		5 GLY A 147
ASP A 152
ILE A 168
THR A 169
GLY A 170
 None
None
None
None
SO4  A 502 (-3.5A)
 0.73A 4qgiA-3jr2A:
undetectable		 4qgiA-3jr2A:
21.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3kje CO
DEHYDROGENASE/ACETYL
-COA SYNTHASE
COMPLEX, ACCESSORY
PROTEIN COOC

(Carboxydothermus
hydrogenoformans) 		PF01656
(CbiA) 		6 ASP A 138
GLY A  36
ASP A  39
GLY A 142
ILE A 143
VAL A 160
 None
 1.36A 4qgiA-3kjeA:
undetectable		 4qgiA-3kjeA:
18.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3lmk METABOTROPIC
GLUTAMATE RECEPTOR 5

(Homo sapiens) 		PF01094
(ANF_receptor) 		5 GLY A 224
ASP A 195
ILE A 327
GLY A 306
VAL A 274
 None
None
None
GLU  A 506 ( 3.7A)
None
 0.97A 4qgiA-3lmkA:
undetectable		 4qgiA-3lmkA:
11.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3mws HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		6 ALA A  28
ASP A  29
ASP A  30
GLY A  48
THR A  80
VAL A  82
 None
 0.93A 4qgiA-3mwsA:
19.7		 4qgiA-3mwsA:
77.78
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3mws HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
THR A  80
VAL A  82
 None
 0.62A 4qgiA-3mwsA:
19.7		 4qgiA-3mwsA:
77.78
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3mws HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		9 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ILE A  47
GLY A  49
ILE A  50
THR A  80
VAL A  82
 None
 0.54A 4qgiA-3mwsA:
19.7		 4qgiA-3mwsA:
77.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3nfb BETA-PEPTIDYL
AMINOPEPTIDASE

(Sphingosinicella
xenopeptidilytica) 		PF03576
(Peptidase_S58) 		5 GLY A 239
ASP A 241
GLY A 227
ILE A 225
VAL A 354
 None
 0.97A 4qgiA-3nfbA:
undetectable		 4qgiA-3nfbA:
14.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3nnn DNA BINDING RESPONSE
REGULATOR D

(Thermotoga
maritima) 		PF00072
(Response_reg) 		5 GLY A  96
ALA A  97
ASP A  98
ILE A  64
THR A  81
 None
None
None
None
BEF  A 402 (-3.2A)
 0.88A 4qgiA-3nnnA:
undetectable		 4qgiA-3nnnA:
19.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3nns DNA BINDING RESPONSE
REGULATOR B

(Thermotoga
maritima) 		PF00072
(Response_reg) 		5 GLY A  93
ALA A  94
ASP A  95
ILE A  61
THR A  78
 None
None
None
None
BEF  A 402 (-3.6A)
 0.79A 4qgiA-3nnsA:
undetectable		 4qgiA-3nnsA:
20.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3nvl 2,3-BISPHOSPHOGLYCER
ATE-INDEPENDENT
PHOSPHOGLYCERATE
MUTASE

(Trypanosoma
brucei) 		PF01676
(Metalloenzyme)
PF06415
(iPGM_N) 		5 GLY A 198
ILE A 269
THR A 268
GLY A 267
ILE A 266
 None
 0.82A 4qgiA-3nvlA:
undetectable		 4qgiA-3nvlA:
11.38
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3t3c HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
GLY A  49
ILE A  50
 017  A 201 (-2.6A)
017  A 201 (-3.4A)
017  A 201 (-3.5A)
017  A 201 (-3.5A)
017  A 201 (-4.2A)
None
017  A 201 (-4.0A)
017  A 201 (-3.3A)
 0.53A 4qgiA-3t3cA:
18.5		 4qgiA-3t3cA:
77.78
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3t3c HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
GLY A  49
THR A  80
 017  A 201 (-2.6A)
017  A 201 (-3.4A)
017  A 201 (-3.5A)
017  A 201 (-3.5A)
017  A 201 (-4.2A)
None
017  A 201 (-4.0A)
None
 0.62A 4qgiA-3t3cA:
18.5		 4qgiA-3t3cA:
77.78
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ttp HIV-1 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
GLY A  49
ILE A  50
THR A  80
 017  A 201 (-2.6A)
017  A 201 (-3.6A)
017  A 201 (-3.4A)
017  A 201 (-3.3A)
017  A 201 (-4.6A)
017  A 201 (-3.0A)
017  A 201 (-3.3A)
None
 0.78A 4qgiA-3ttpA:
19.3		 4qgiA-3ttpA:
78.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3u0o SELENIDE, WATER
DIKINASE

(Escherichia
coli) 		PF00586
(AIRS)
PF02769
(AIRS_C) 		5 GLY A  96
ASP A  91
GLY A 155
ILE A 156
VAL A  44
 None
MG  A 401 (-2.6A)
None
None
None
 0.97A 4qgiA-3u0oA:
undetectable		 4qgiA-3u0oA:
14.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3u0o SELENIDE, WATER
DIKINASE

(Escherichia
coli) 		PF00586
(AIRS)
PF02769
(AIRS_C) 		5 GLY A  96
THR A 154
GLY A 155
ILE A 156
VAL A  44
 None
 0.99A 4qgiA-3u0oA:
undetectable		 4qgiA-3u0oA:
14.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3u7s POL POLYPROTEIN

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		9 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
GLY A  49
ILE A  50
THR A  80
 017  A 202 ( 2.5A)
017  A 201 ( 3.5A)
017  A 201 (-3.4A)
017  A 201 (-3.2A)
017  A 201 ( 4.0A)
017  A 202 (-3.6A)
017  A 202 (-2.9A)
017  A 201 ( 3.5A)
None
 0.63A 4qgiA-3u7sA:
19.6		 4qgiA-3u7sA:
78.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3uhl PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		6 ASP A  25
GLY A  27
ALA A  28
ASP A  29
THR A  80
VAL A  82
 None
 0.40A 4qgiA-3uhlA:
15.9		 4qgiA-3uhlA:
76.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3umm PHOSPHORIBOSYLFORMYL
GLYCINAMIDINE
SYNTHASE

(Salmonella
enterica) 		PF02769
(AIRS_C)
PF13507
(GATase_5) 		5 GLY A 536
ASP A 533
ILE A  84
THR A  83
GLY A  82
 None
 0.98A 4qgiA-3ummA:
undetectable		 4qgiA-3ummA:
6.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3upn PENICILLIN-BINDING
PROTEIN A

(Mycobacterium
tuberculosis) 		PF00905
(Transpeptidase) 		5 GLY A  58
ALA A  57
ASP A 135
ILE A  55
VAL A  83
 None
 0.98A 4qgiA-3upnA:
undetectable		 4qgiA-3upnA:
12.56
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3zf4 DUTPASE

(Staphylococcus
virus 80alpha) 		PF00692
(dUTPase) 		6 GLY A  83
ALA A  84
ASP A  81
GLY A  59
ILE A 140
VAL A  49
 None
DUP  A 777 (-3.3A)
DUP  A 777 (-3.6A)
None
None
None
 1.39A 4qgiA-3zf4A:
undetectable		 4qgiA-3zf4A:
16.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4c1n IRON-SULFUR CLUSTER
BINDING PROTEIN

(Carboxydothermus
hydrogenoformans) 		PF14574
(DUF4445) 		5 GLY I 577
ALA I 578
ILE I 345
GLY I 355
ILE I 357
 None
 0.91A 4qgiA-4c1nI:
undetectable		 4qgiA-4c1nI:
13.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4dbh 2-HYDROXYHEPTA-2,4-D
IENE-1,7-DIOATE
ISOMERASE

(Corynebacterium
glutamicum) 		PF01557
(FAA_hydrolase)
PF10370
(DUF2437) 		5 GLY A  99
ALA A  56
ILE A 176
ILE A 144
VAL A  63
 None
 0.93A 4qgiA-4dbhA:
undetectable		 4qgiA-4dbhA:
17.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4fi4 MANDELATE
RACEMASE/MUCONATE
LACTONIZING PROTEIN

(Caulobacter sp.
K31) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		5 GLY A  33
ALA A  89
GLY A 292
ILE A 293
VAL A  67
 None
 0.89A 4qgiA-4fi4A:
undetectable		 4qgiA-4fi4A:
11.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4hh2 TRANSCRIPTIONAL
REGULATOR, PPSR

(Rhodobacter
sphaeroides) 		PF13188
(PAS_8)
PF13426
(PAS_9) 		6 GLY A 321
ALA A 315
ASP A 316
ILE A 290
THR A 289
GLY A 288
 None
 1.44A 4qgiA-4hh2A:
undetectable		 4qgiA-4hh2A:
12.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4hse CHAPERONE PROTEIN
CLPB

(Thermus
thermophilus) 		PF00004
(AAA) 		5 ASP A 379
ILE A 382
ILE A 526
THR A 337
VAL A 334
 ADP  A 602 (-4.2A)
ADP  A 602 (-4.6A)
None
None
None
 0.99A 4qgiA-4hseA:
undetectable		 4qgiA-4hseA:
12.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ilk STARVATION SENSING
PROTEIN RSPB

(Escherichia
coli) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		5 GLY A 206
ALA A 207
ASP A 208
ILE A 190
ILE A 176
 None
 0.88A 4qgiA-4ilkA:
undetectable		 4qgiA-4ilkA:
14.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4jga 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
SYNTHASE 2

(Rickettsia
rickettsii) 		PF00109
(ketoacyl-synt)
PF02801
(Ketoacyl-synt_C) 		5 GLY A 276
ALA A 301
ASP A 304
ILE A 273
ILE A 184
 None
 0.99A 4qgiA-4jgaA:
undetectable		 4qgiA-4jgaA:
13.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4kws D-MANNONATE
DEHYDRATASE

(Chromohalobacter
salexigens) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		5 GLY A  34
ILE A  88
GLY A 294
ILE A 295
THR A  68
 None
 0.83A 4qgiA-4kwsA:
undetectable		 4qgiA-4kwsA:
11.63
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4njv PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		5 ALA A  28
ASP A  29
ASP A  30
GLY A  48
THR A  80
 RIT  A 500 (-3.6A)
RIT  A 500 (-3.2A)
RIT  A 500 (-4.8A)
RIT  A 500 (-4.8A)
None
 0.85A 4qgiA-4njvA:
20.5		 4qgiA-4njvA:
85.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4njv PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		6 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
THR A  80
 RIT  A 500 (-2.4A)
RIT  A 500 (-3.9A)
RIT  A 500 (-3.6A)
RIT  A 500 (-3.2A)
RIT  A 500 (-4.8A)
None
 0.54A 4qgiA-4njvA:
20.5		 4qgiA-4njvA:
85.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4njv PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		8 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ILE A  47
GLY A  49
ILE A  50
THR A  80
 RIT  A 500 (-2.4A)
RIT  A 500 (-3.9A)
RIT  A 500 (-3.6A)
RIT  A 500 (-3.2A)
RIT  A 500 ( 4.5A)
RIT  A 500 (-3.4A)
RIT  A 500 (-4.3A)
None
 0.46A 4qgiA-4njvA:
20.5		 4qgiA-4njvA:
85.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4p5p THIJ/PFPI FAMILY
PROTEIN

(Francisella
tularensis) 		PF01965
(DJ-1_PfpI) 		5 ALA A 218
ILE A 131
GLY A 129
ILE A 128
THR A 156
 None
 0.95A 4qgiA-4p5pA:
undetectable		 4qgiA-4p5pA:
17.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ra7 PEPTIDOGLYCAN
GLYCOSYLTRANSFERASE

(Atopobium
parvulum) 		PF00905
(Transpeptidase) 		5 GLY A 933
ALA A 934
ILE A 887
GLY A 907
ILE A 906
 None
 0.98A 4qgiA-4ra7A:
undetectable		 4qgiA-4ra7A:
11.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ttp DEPHOSPHO-COA KINASE

(Legionella
pneumophila) 		PF01121
(CoaE) 		5 ALA A 175
ASP A 176
ASP A 177
GLY A  12
ILE A 118
 None
 0.85A 4qgiA-4ttpA:
undetectable		 4qgiA-4ttpA:
16.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4upi SULFATASE FAMILY
PROTEIN

(Ruegeria
pomeroyi) 		PF00884
(Sulfatase) 		5 ASP A  13
ILE A 231
GLY A 100
ILE A  99
THR A 203
 ZN  A1576 (-2.1A)
None
None
None
None
 0.97A 4qgiA-4upiA:
undetectable		 4qgiA-4upiA:
10.49
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4y5x DIABODY 310 VL
DOMAIN

(Homo sapiens) 		PF07686
(V-set) 		5 GLY A 105
ALA A 104
ILE A  51
THR A  58
VAL A  37
 None
 0.86A 4qgiA-4y5xA:
undetectable		 4qgiA-4y5xA:
19.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4yai C
ALPHA-DEHYDROGENASE

(Sphingobium sp.
SYK-6) 		PF00106
(adh_short) 		5 GLY A  20
ALA A  22
THR A  11
GLY A  12
THR A  60
 None
None
None
NAI  A 500 (-2.8A)
None
 0.97A 4qgiA-4yaiA:
undetectable		 4qgiA-4yaiA:
15.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4ydf HTLV-1 PROTEASE

(Primate
T-lymphotropic
virus 1) 		PF00077
(RVP) 		5 ASP A  32
GLY A  34
ALA A  35
ASP A  36
GLY A  58
 4B1  A 201 (-2.9A)
4B1  A 201 ( 4.6A)
4B1  A 201 (-3.6A)
4B1  A 201 (-4.4A)
4B1  A 201 (-3.4A)
 0.65A 4qgiA-4ydfA:
12.9		 4qgiA-4ydfA:
31.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4zoy SQT1

(Chaetomium
thermophilum) 		PF00400
(WD40) 		5 ASP A 293
ILE A 370
THR A 369
GLY A 368
VAL A 305
 None
 0.67A 4qgiA-4zoyA:
undetectable		 4qgiA-4zoyA:
12.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ahk ACETOLACTATE
SYNTHASE II, LARGE
SUBUNIT

(Pseudomonas
protegens) 		PF00205
(TPP_enzyme_M)
PF02775
(TPP_enzyme_C)
PF02776
(TPP_enzyme_N) 		5 ILE A  82
THR A  83
GLY A  84
THR A 131
VAL A 162
 None
 0.82A 4qgiA-5ahkA:
undetectable		 4qgiA-5ahkA:
12.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5b18 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		5 GLY A  27
ALA A  28
ASP A  29
ASP A  30
GLY A  49
 None
 0.70A 4qgiA-5b18A:
17.9		 4qgiA-5b18A:
75.76
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5b18 PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		5 GLY A  27
ALA A  28
ASP A  29
ASP A  30
THR A  80
 None
 0.43A 4qgiA-5b18A:
17.9		 4qgiA-5b18A:
75.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5b5s ACETIC ACID

(Talaromyces
cellulolyticus) 		PF13472
(Lipase_GDSL_2) 		6 ASP A  93
GLY A  90
ALA A  65
ILE A 110
THR A 109
GLY A 106
 None
 1.46A 4qgiA-5b5sA:
undetectable		 4qgiA-5b5sA:
20.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5bok FERREDOXIN

(Diaphorobacter
sp. DS2) 		PF00355
(Rieske) 		5 GLY A  55
GLY A  21
ILE A  20
THR A  41
VAL A  73
 None
 0.91A 4qgiA-5bokA:
undetectable		 4qgiA-5bokA:
24.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eov 16S/23S RRNA
(CYTIDINE-2'-O)-METH
YLTRANSFERASE TLYA

(Mycobacterium
tuberculosis) 		PF01728
(FtsJ) 		5 ASP A  88
GLY A  90
ALA A  91
ASP A 112
VAL A  99
 None
 0.95A 4qgiA-5eovA:
undetectable		 4qgiA-5eovA:
18.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eqq NS3 PROTEASE

(Hepacivirus C) 		PF02907
(Peptidase_S29) 		5 GLY A1050
ALA A1087
ILE A1064
GLY A1084
VAL A1033
 None
 0.98A 4qgiA-5eqqA:
undetectable		 4qgiA-5eqqA:
18.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5h5v FLAGELLAR
HOOK-ASSOCIATED
PROTEIN 2

(Escherichia
coli) 		PF02465
(FliD_N)
PF07195
(FliD_C) 		5 ALA A 274
ASP A 277
THR A  59
THR A 387
VAL A 378
 None
 0.94A 4qgiA-5h5vA:
undetectable		 4qgiA-5h5vA:
14.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ikg DYE-DECOLORIZING
PEROXIDASE

(Auricularia
auricula-judae) 		PF04261
(Dyp_perox) 		5 GLY A 326
ALA A 325
THR A 308
ILE A 330
THR A 376
 None
None
HEM  A 501 (-3.5A)
None
None
 0.96A 4qgiA-5ikgA:
undetectable		 4qgiA-5ikgA:
12.81
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ikl GERANYL-COA
CARBOXYLASE,
BETA-SUBUNIT

(Pseudomonas
aeruginosa) 		PF01039
(Carboxyl_trans) 		6 GLY B 190
ILE B 119
THR B 118
GLY B 148
THR B 145
VAL B 183
 None
 1.44A 4qgiA-5iklB:
undetectable		 4qgiA-5iklB:
11.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ikl GERANYL-COA
CARBOXYLASE,
BETA-SUBUNIT

(Pseudomonas
aeruginosa) 		PF01039
(Carboxyl_trans) 		6 GLY B 190
ILE B 119
THR B 118
GLY B 149
THR B 145
VAL B 183
 None
 1.44A 4qgiA-5iklB:
undetectable		 4qgiA-5iklB:
11.92
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5j44 SERINE PROTEASE SEPA
AUTOTRANSPORTER

(Shigella
flexneri) 		PF02395
(Peptidase_S6) 		5 GLY A 172
ALA A  16
ILE A  55
THR A  54
GLY A  63
 None
 0.90A 4qgiA-5j44A:
undetectable		 4qgiA-5j44A:
6.04
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ovk 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
REDUCTASE FABG

(Mycolicibacterium
smegmatis) 		no annotation 5 GLY A 123
ALA A 124
ILE A 146
GLY A  98
ILE A  99
 None
None
None
NDP  A 301 (-4.5A)
NDP  A 301 ( 4.9A)
 0.86A 4qgiA-5ovkA:
undetectable		 4qgiA-5ovkA:
22.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ovl 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
REDUCTASE FABG

(Mycolicibacterium
smegmatis) 		no annotation 5 GLY A 123
ALA A 124
ILE A 146
GLY A  98
ILE A  99
 None
None
NAP  A1001 (-4.6A)
NAP  A1001 (-3.4A)
NAP  A1001 (-4.5A)
 0.84A 4qgiA-5ovlA:
undetectable		 4qgiA-5ovlA:
19.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t2z PROTEASE

(Human
immunodeficiency
virus 1) 		PF00077
(RVP) 		9 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
ILE A  47
GLY A  49
ILE A  50
THR A  80
 None
 0.67A 4qgiA-5t2zA:
20.0		 4qgiA-5t2zA:
79.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5vpr CYSTEINE DESULFURASE

(Elizabethkingia
anophelis) 		PF00266
(Aminotran_5) 		6 ASP A 199
GLY A 200
ALA A 201
THR A 232
GLY A 233
ILE A 234
 LLP  A 225 ( 2.7A)
None
LLP  A 225 ( 3.6A)
None
None
None
 1.34A 4qgiA-5vprA:
undetectable		 4qgiA-5vprA:
15.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5wug BETA-GLUCOSIDASE

(Paenibacillus
barengoltzii) 		no annotation 5 ALA A  43
ILE A 235
GLY A 232
ILE A 588
THR A 584
 None
 0.87A 4qgiA-5wugA:
undetectable		 4qgiA-5wugA:
16.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ykd D-HYDANTOINASE/DIHYD
ROPYRIMIDINASE

(Pseudomonas
aeruginosa) 		no annotation 5 ASP A 344
GLY A 341
ASP A  57
THR A  79
GLY A  78
 None
 0.99A 4qgiA-5ykdA:
undetectable		 4qgiA-5ykdA:
21.50
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6bhq IGH PROTEIN

(Mus musculus) 		no annotation 5 GLY A 431
ILE A 369
THR A 370
GLY A 371
THR A 396
 None
 0.97A 4qgiA-6bhqA:
undetectable		 4qgiA-6bhqA:
17.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6bvg PROTEIN-N(PI)-PHOSPH
OHISTIDINE-SUGAR
PHOSPHOTRANSFERASE
(ENZYME II OF THE
PHOSPHOTRANSFERASE
SYSTEM) (PTS SYSTEM
GLUCOSE-SPECIFIC
IIBC COMPONENT)

(Bacillus cereus) 		no annotation 5 GLY A 153
ALA A  87
ILE A  66
GLY A 146
ILE A 147
 None
 0.93A 4qgiA-6bvgA:
undetectable		 4qgiA-6bvgA:
27.37
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6fay ODZ3 PROTEIN

(Mus musculus) 		no annotation 5 ASP A1505
ILE A1445
GLY A1459
ILE A1460
THR A1437
 None
 0.97A 4qgiA-6fayA:
undetectable		 4qgiA-6fayA:
20.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6fiv RETROPEPSIN

(Feline
immunodeficiency
virus) 		PF00077
(RVP) 		6 ASP A  30
GLY A  32
ALA A  33
ASP A  34
GLY A  58
VAL A  99
 3TL  A 201 (-3.5A)
3TL  A 201 (-3.4A)
3TL  A 201 (-4.0A)
3TL  A 201 (-3.9A)
3TL  A 201 (-3.4A)
None
 0.52A 4qgiA-6fivA:
15.2		 4qgiA-6fivA:
30.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6upj HIV-2 PROTEASE

(Human
immunodeficiency
virus 2) 		PF00077
(RVP) 		7 ASP A  25
GLY A  27
ALA A  28
ASP A  29
ASP A  30
GLY A  49
THR A  80
 NIU  A 100 (-2.8A)
NIU  A 100 (-4.5A)
NIU  A 100 (-3.6A)
None
None
NIU  A 100 ( 3.8A)
None
 0.82A 4qgiA-6upjA:
17.8		 4qgiA-6upjA:
47.47
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6upj HIV-2 PROTEASE

(Human
immunodeficiency
virus 2) 		PF00077
(RVP) 		6 GLY A  27
ASP A  29
ASP A  30
GLY A  49
ILE A  50
THR A  80
 NIU  A 100 (-4.5A)
None
None
NIU  A 100 ( 3.8A)
NIU  A 100 (-3.9A)
None
 1.01A 4qgiA-6upjA:
17.8		 4qgiA-6upjA:
47.47