SIMILAR PATTERNS OF AMINO ACIDS FOR 3BMC_A_FOLA270_0

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.
1c4x PROTEIN
(2-HYDROXY-6-OXO-6-P
HENYLHEXA-2,4-DIENOA
TE HYDROLASE)

(Rhodococcus
jostii) 		PF12697
(Abhydrolase_6) 		5 PHE A  99
PHE A  11
VAL A  60
PRO A  26
GLU A   5
 None
 1.19A 3bmcA-1c4xA:
4.5		 3bmcA-1c4xA:
21.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1mxf PTERIDINE REDUCTASE
2

(Trypanosoma
cruzi) 		PF13561
(adh_short_C2) 		6 ARG A  22
SER A 103
PRO A 107
PHE A 179
PRO A 218
MET A 221
 NDP  A1277 ( 3.9A)
MTX  A1278 ( 2.7A)
None
None
MTX  A1278 ( 4.1A)
MTX  A1278 (-4.6A)
 0.78A 3bmcA-1mxfA:
42.4		 3bmcA-1mxfA:
56.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1mxf PTERIDINE REDUCTASE
2

(Trypanosoma
cruzi) 		PF13561
(adh_short_C2) 		6 ARG A  22
SER A 103
PRO A 107
PHE A 179
TYR A 182
PRO A 218
 NDP  A1277 ( 3.9A)
MTX  A1278 ( 2.7A)
None
None
MTX  A1278 ( 4.7A)
MTX  A1278 ( 4.1A)
 0.58A 3bmcA-1mxfA:
42.4		 3bmcA-1mxfA:
56.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1p33 PTERIDINE REDUCTASE
1

(Leishmania
tarentolae) 		PF13561
(adh_short_C2) 		7 ARG A  17
SER A 111
PHE A 113
PRO A 115
TYR A 194
PRO A 230
MET A 233
 NDP  A 300 ( 3.7A)
MTX  A 351 ( 2.8A)
MTX  A 351 (-3.5A)
MTX  A 351 (-4.2A)
MTX  A 351 ( 4.4A)
MTX  A 351 (-3.3A)
MTX  A 351 ( 4.8A)
 0.67A 3bmcA-1p33A:
41.7		 3bmcA-1p33A:
48.53
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.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		5 ARG A  12
SER A 131
PRO A 107
PRO A 128
GLU A 100
 None
 1.30A 3bmcA-1zdrA:
undetectable		 3bmcA-1zdrA:
21.72
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.
2o5r GLUTAMYL-TRNA
SYNTHETASE 1

(Thermotoga
maritima) 		PF00749
(tRNA-synt_1c) 		5 ARG A 435
PHE A 378
VAL A 448
PRO A 445
GLU A 363
 CL  A 472 (-4.5A)
None
None
None
None
 1.26A 3bmcA-2o5rA:
2.3		 3bmcA-2o5rA:
21.33
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.
2o6f 34 KDA MEMBRANE
ANTIGEN

(Treponema
pallidum) 		PF10634
(Iron_transport) 		5 PHE A 131
PHE A 178
TYR A 138
VAL A 112
GLU A  72
 None
 1.31A 3bmcA-2o6fA:
undetectable		 3bmcA-2o6fA:
20.74
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qhx PTERIDINE REDUCTASE
1

(Leishmania
major) 		PF00106
(adh_short)
PF13561
(adh_short_C2) 		5 ARG A  17
SER A 111
PHE A 113
PRO A 115
TYR A 194
 NAP  A1300 ( 3.7A)
FE1  A1301 ( 2.8A)
FE1  A1301 (-3.4A)
None
FE1  A1301 ( 4.5A)
 0.31A 3bmcA-2qhxA:
40.7		 3bmcA-2qhxA:
49.09
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.
2yhe SEC-ALKYL SULFATASE

(Pseudomonas sp.
DSM 6611) 		PF00753
(Lactamase_B)
PF14863
(Alkyl_sulf_dimr)
PF14864
(Alkyl_sulf_C) 		5 PHE A 210
PHE A 185
VAL A 175
PRO A 264
GLU A 194
 None
 1.48A 3bmcA-2yheA:
1.1		 3bmcA-2yheA:
17.75
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.
3kwl UNCHARACTERIZED
PROTEIN

(Helicobacter
pylori) 		no annotation 5 PHE A 143
PHE A 106
TYR A 103
VAL A 172
MET A 151
 None
 1.39A 3bmcA-3kwlA:
2.1		 3bmcA-3kwlA:
22.74
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.
3pjl 34 KDA MEMBRANE
ANTIGEN

(Treponema
pallidum) 		PF10634
(Iron_transport) 		5 PHE A 131
PHE A 178
TYR A 138
VAL A 112
GLU A  72
 None
None
None
None
CO  A 186 (-2.0A)
 1.33A 3bmcA-3pjlA:
undetectable		 3bmcA-3pjlA:
21.07
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.
3uaq LBPB B-LOBE

(Moraxella bovis) 		PF01298
(TbpB_B_D)
PF17484
(TbpB_A) 		5 ARG A 187
PHE A 301
TYR A 271
VAL A 180
MET A 208
 None
 1.38A 3bmcA-3uaqA:
undetectable		 3bmcA-3uaqA:
22.10
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.
4oj5 TAILSPIKE PROTEIN

(Escherichia
virus CBA120) 		no annotation 5 SER A 500
PHE A 493
TYR A 520
PRO A 480
GLU A 483
 None
 1.10A 3bmcA-4oj5A:
undetectable		 3bmcA-4oj5A:
16.28
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.
4pfw ABC TRANSPORTER
SUBSTRATE-BINDING
PROTEIN

(Thermotoga
maritima) 		PF00496
(SBP_bac_5) 		5 PHE A 324
PRO A 442
TYR A 445
PRO A 335
GLU A 493
 None
 1.34A 3bmcA-4pfwA:
undetectable		 3bmcA-4pfwA:
19.75
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4wcd PTERIDINE REDUCTASE

(Trypanosoma
brucei) 		PF13561
(adh_short_C2) 		10 ARG A  14
SER A  95
PHE A  97
PRO A  99
PHE A 171
TYR A 174
VAL A 206
PRO A 210
MET A 213
TRP A 221
 NAP  A 301 (-3.7A)
NAP  A 301 ( 3.1A)
3KH  A 302 (-3.5A)
None
None
3KH  A 302 ( 4.7A)
NAP  A 301 (-4.6A)
3KH  A 302 ( 4.0A)
None
3KH  A 302 (-3.8A)
 0.27A 3bmcA-4wcdA:
45.8		 3bmcA-4wcdA:
93.06
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.
5h1u TRANSCRIPTION
INTERMEDIARY FACTOR
1-ALPHA

(Homo sapiens) 		no annotation 5 SER B 957
PRO B 962
PHE B 965
TYR B 959
VAL B 854
 None
 1.22A 3bmcA-5h1uB:
undetectable		 3bmcA-5h1uB:
20.71
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5tgd FOLM ALTERNATIVE
DIHYDROFOLATE
REDUCTASE

(Brucella suis) 		PF00106
(adh_short) 		5 ARG A  31
SER A 105
PHE A 107
PHE A 165
TYR A 168
 NAP  A 301 (-3.9A)
NAP  A 301 (-3.0A)
None
None
None
 0.54A 3bmcA-5tgdA:
32.4		 3bmcA-5tgdA:
31.65