SIMILAR PATTERNS OF AMINO ACIDS FOR 3UPW_A_NCAA412

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
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1icp 12-OXOPHYTODIENOATE
REDUCTASE 1

(Solanum
lycopersicum) 		PF00724
(Oxidored_FMN) 		6 THR A  37
ALA A  68
HIS A 187
HIS A 190
TYR A 192
TYR A 358
 2PE  A 503 ( 3.4A)
FMN  A 501 (-3.1A)
FMN  A 501 (-3.7A)
2PE  A 503 (-4.2A)
2PE  A 503 (-4.9A)
FMN  A 501 ( 3.9A)
 0.32A 3upwA-1icpA:
47.8		 3upwA-1icpA:
36.74
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1z48 PROBABLE
NADH-DEPENDENT
FLAVIN
OXIDOREDUCTASE YQJM

(Bacillus
subtilis) 		PF00724
(Oxidored_FMN) 		5 ALA A 104
HIS A 164
HIS A 167
TYR A 169
TYR A  28
 None
FMN  A1500 (-3.9A)
FMN  A1500 (-4.3A)
None
None
 1.27A 3upwA-1z48A:
36.9		 3upwA-1z48A:
30.12
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.
2h8x XENOBIOTIC REDUCTASE
A

(Pseudomonas
putida) 		PF00724
(Oxidored_FMN) 		5 ALA A 101
HIS A 178
HIS A 181
TYR A 183
TYR A  27
 None
FMN  A1401 ( 3.7A)
SO4  A1507 ( 3.8A)
SO4  A1507 (-4.4A)
None
 1.33A 3upwA-2h8xA:
35.4		 3upwA-2h8xA:
27.43
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.
2hj9 AUTOINDUCER
2-BINDING
PERIPLASMIC PROTEIN
LUXP

(Vibrio harveyi) 		PF13407
(Peripla_BP_4) 		5 THR A 134
ILE A 211
HIS A 180
ASN A  85
TYR A  73
 None
AI2  A 501 ( 4.6A)
None
None
None
 1.33A 3upwA-2hj9A:
2.6		 3upwA-2hj9A:
21.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2q3o 12-OXOPHYTODIENOATE
REDUCTASE 3

(Arabidopsis
thaliana) 		PF00724
(Oxidored_FMN) 		5 THR A  33
HIS A 186
HIS A 189
TYR A 191
TYR A 371
 FMN  A7401 (-3.8A)
FMN  A7401 (-3.3A)
FMN  A7401 (-4.4A)
None
FMN  A7401 (-4.0A)
 0.53A 3upwA-2q3oA:
46.9		 3upwA-2q3oA:
34.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2q3r 12-OXOPHYTODIENOATE
REDUCTASE 1

(Arabidopsis
thaliana) 		PF00724
(Oxidored_FMN) 		5 THR A  33
ALA A  64
HIS A 183
TYR A 188
TYR A 354
 FMN  A 373 (-3.8A)
FMN  A 373 (-3.3A)
FMN  A 373 (-3.8A)
None
FMN  A 373 (-3.8A)
 0.40A 3upwA-2q3rA:
46.2		 3upwA-2q3rA:
35.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2r14 MORPHINONE REDUCTASE

(Pseudomonas
putida) 		PF00724
(Oxidored_FMN) 		5 THR A  32
ALA A  62
HIS A 186
PHE A 246
TYR A 356
 FMN  A 401 ( 3.8A)
FMN  A 401 (-3.2A)
FMN  A 401 ( 3.6A)
None
TXD  A 600 ( 3.4A)
 0.95A 3upwA-2r14A:
45.6		 3upwA-2r14A:
36.43
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3aty PROSTAGLANDIN F2A
SYNTHASE

(Trypanosoma
cruzi) 		PF00724
(Oxidored_FMN) 		6 THR A  28
ALA A  61
ILE A 105
HIS A 195
TYR A 200
TYR A 364
 FMN  A 500 (-3.7A)
FMN  A 500 (-3.1A)
None
FMN  A 500 (-3.6A)
None
FMN  A 500 (-4.1A)
 0.29A 3upwA-3atyA:
47.3		 3upwA-3atyA:
32.26
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3gka N-ETHYLMALEIMIDE
REDUCTASE

(Burkholderia
pseudomallei) 		PF00724
(Oxidored_FMN) 		5 THR A  33
ALA A  64
HIS A 181
TYR A 186
TYR A 344
 FMN  A 362 (-3.8A)
FMN  A 362 (-3.2A)
FMN  A 362 (-3.7A)
None
FMN  A 362 (-4.2A)
 0.24A 3upwA-3gkaA:
46.9		 3upwA-3gkaA:
34.38
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.
3h75 PERIPLASMIC
SUGAR-BINDING DOMAIN
PROTEIN

(Pseudomonas
protegens) 		PF13407
(Peripla_BP_4) 		5 THR A  97
ALA A 101
ILE A 126
PHE A  56
ASN A  58
 None
 1.43A 3upwA-3h75A:
undetectable		 3upwA-3h75A:
23.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3hgo 12-OXOPHYTODIENOATE
REDUCTASE 3

(Solanum
lycopersicum) 		PF00724
(Oxidored_FMN) 		5 THR A  33
HIS A 185
HIS A 188
TYR A 190
TYR A 370
 FMN  A 401 (-3.8A)
FMN  A 401 (-3.4A)
FMN  A 401 (-4.3A)
None
FMN  A 401 (-4.1A)
 0.40A 3upwA-3hgoA:
48.7		 3upwA-3hgoA:
33.96
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.
3krz NADH:FLAVIN
OXIDOREDUCTASE/NADH
OXIDASE

(Thermoanaerobacter
pseudethanolicus) 		PF00724
(Oxidored_FMN) 		5 ALA A 102
HIS A 163
HIS A 166
TYR A 168
TYR A  27
 None
FMN  A 401 ( 3.9A)
TXD  A 402 ( 3.8A)
TXD  A 402 (-4.6A)
None
 1.21A 3upwA-3krzA:
36.4		 3upwA-3krzA:
28.92
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.
3mcw PUTATIVE HYDROLASE

(Chromobacterium
violaceum) 		PF00857
(Isochorismatase) 		5 THR A 129
ALA A  97
ILE A  57
HIS A  59
ASN A 124
 None
None
None
None
EDO  A 204 (-4.0A)
 1.46A 3upwA-3mcwA:
undetectable		 3upwA-3mcwA:
20.44
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.
3n7p CALCITONIN
GENE-RELATED PEPTIDE
TYPE 1 RECEPTOR
RECEPTOR
ACTIVITY-MODIFYING
PROTEIN 1

(Homo sapiens;
Homo sapiens) 		PF02793
(HRM)
PF04901
(RAMP) 		5 THR D  73
ALA D  70
TYR A  49
ASN D  86
TYR D  32
 None
SO4  D  11 (-4.0A)
None
SO4  A  16 (-4.8A)
None
 1.43A 3upwA-3n7pD:
undetectable		 3upwA-3n7pD:
13.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a3u NADH:FLAVIN
OXIDOREDUCTASE/NADH
OXIDASE

(Zymomonas
mobilis) 		PF00724
(Oxidored_FMN) 		5 THR A  25
ALA A  56
HIS A 172
TYR A 177
TYR A 343
 NCA  A1359 ( 3.2A)
FMN  A1357 (-3.1A)
FMN  A1357 ( 3.6A)
NCA  A1359 (-4.5A)
FMN  A1357 ( 4.2A)
 0.34A 3upwA-4a3uA:
47.0		 3upwA-4a3uA:
33.17
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.
4a4z ANTIVIRAL HELICASE
SKI2

(Saccharomyces
cerevisiae) 		PF00270
(DEAD)
PF00271
(Helicase_C)
PF08148
(DSHCT)
PF13234
(rRNA_proc-arch) 		5 THR A 358
ALA A 361
ILE A 442
TYR A 377
ASN A 730
 ANP  A2288 (-3.5A)
None
None
None
None
 1.49A 3upwA-4a4zA:
undetectable		 3upwA-4a4zA:
17.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4ab4 XENOBIOTIC REDUCTASE
B

(Pseudomonas
putida) 		PF00724
(Oxidored_FMN) 		5 THR A  25
ALA A  56
HIS A 173
TYR A 178
TYR A 336
 FMN  A1351 (-3.8A)
FMN  A1351 (-3.2A)
FMN  A1351 ( 3.6A)
TNL  A1357 (-4.7A)
FMN  A1351 (-3.0A)
 0.31A 3upwA-4ab4A:
47.2		 3upwA-4ab4A:
35.24
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4m5p NADPH DEHYDROGENASE

(Scheffersomyces
stipitis) 		PF00724
(Oxidored_FMN) 		8 THR A  35
ALA A  68
HIS A 188
HIS A 191
TYR A 193
PHE A 247
ASN A 293
TYR A 374
 FMN  A 501 ( 3.8A)
FMN  A 501 ( 3.3A)
FMN  A 501 (-3.7A)
MLA  A 507 (-3.7A)
23W  A 508 ( 4.0A)
23W  A 508 ( 4.4A)
MLA  A 507 ( 4.1A)
FMN  A 501 (-4.0A)
 0.29A 3upwA-4m5pA:
75.4		 3upwA-4m5pA:
99.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4rnw NADPH DEHYDROGENASE
1

(Saccharomyces
pastorianus) 		PF00724
(Oxidored_FMN) 		5 THR A 136
HIS A 290
TYR A 295
PHE A 349
TYR A  75
 FMN  A 401 (-3.7A)
FMN  A 401 ( 3.5A)
EPE  A 402 (-4.4A)
EDO  A 403 ( 3.9A)
EPE  A 402 ( 3.7A)
 0.37A 3upwA-4rnwA:
37.2		 3upwA-4rnwA:
34.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4tmc OLD YELLOW ENZYME

(Kluyveromyces
marxianus) 		PF00724
(Oxidored_FMN) 		5 THR A  37
HIS A 191
TYR A 196
PHE A 250
TYR A 375
 FMN  A 501 ( 3.7A)
FMN  A 501 ( 3.7A)
HBA  A 502 (-4.5A)
None
FMN  A 501 ( 4.0A)
 0.34A 3upwA-4tmcA:
58.4		 3upwA-4tmcA:
42.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5dxx ARTEMISINIC ALDEHYDE
DELTA(11(13))
REDUCTASE

(Artemisia annua) 		PF00724
(Oxidored_FMN) 		5 THR A  28
HIS A 180
HIS A 183
TYR A 185
TYR A 367
 FMN  A7401 (-3.9A)
FMN  A7401 (-3.4A)
FMN  A7401 (-4.5A)
None
FMN  A7401 (-4.0A)
 0.35A 3upwA-5dxxA:
48.6		 3upwA-5dxxA:
36.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5k1u NAD(P)H:FLAVIN
OXIDOREDUCTASE SYE4

(Shewanella
oneidensis) 		PF00724
(Oxidored_FMN) 		5 THR A  35
ALA A  66
HIS A 182
TYR A 187
PHE A 241
 TNF  A 401 ( 3.4A)
TNF  A 401 ( 2.9A)
TNF  A 401 ( 3.5A)
TNF  A 401 (-3.6A)
TNF  A 401 (-3.3A)
 0.18A 3upwA-5k1uA:
43.2		 3upwA-5k1uA:
34.55
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5lgx PENTAERYTHRITOL
TETRANITRATE
REDUCTASE

(Enterobacter
cloacae) 		PF00724
(Oxidored_FMN) 		6 THR A  26
ALA A  58
HIS A 181
HIS A 184
TYR A 186
TYR A 351
 IPA  A 405 ( 3.4A)
FMN  A 401 (-3.4A)
FMN  A 401 (-3.8A)
IPA  A 402 ( 3.5A)
None
FMN  A 401 ( 4.0A)
 0.30A 3upwA-5lgxA:
47.0		 3upwA-5lgxA:
36.96
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.
5mtj TYROSINE-PROTEIN
KINASE YES
MONOBODY MB(YES_1)

(Mus musculus;
Homo sapiens) 		PF00017
(SH2)
PF00041
(fn3) 		5 ALA A 199
HIS A 210
HIS A 214
TYR A 211
TYR B  73
 None
 1.35A 3upwA-5mtjA:
undetectable		 3upwA-5mtjA:
13.27
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.
5nux CHROMATE REDUCTASE

(Thermus
scotoductus) 		no annotation 5 ALA A 102
HIS A 172
HIS A 175
TYR A 177
TYR A  27
 None
FMN  A1001 (-3.8A)
FMN  A1001 (-4.5A)
None
None
 1.29A 3upwA-5nuxA:
35.9		 3upwA-5nuxA:
undetectable
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.
5v4p NADPH DEHYDROGENASE
3

(Saccharomyces
cerevisiae) 		no annotation 5 THR A  37
HIS A 191
TYR A 196
PHE A 250
TYR A 375
 HBA  A 402 ( 3.9A)
FMN  A 401 ( 3.5A)
HBA  A 402 (-4.2A)
HBA  A 402 ( 4.8A)
HBA  A 402 ( 4.4A)
 0.36A 3upwA-5v4pA:
58.7		 3upwA-5v4pA:
undetectable
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.
5v6y MALTOSE-BINDING
PERIPLASMIC
PROTEIN,RECEPTOR
ACTIVITY-MODIFYING
PROTEIN 1,CALCITONIN
GENE-RELATED PEPTIDE
TYPE 1 RECEPTOR

(Escherichia
coli;
Homo sapiens) 		no annotation 5 THR A1073
ALA A1070
TYR A2049
ASN A1086
TYR A1032
 None
 1.27A 3upwA-5v6yA:
undetectable		 3upwA-5v6yA:
undetectable
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.
5xmj FUMARATE REDUCTASE
FLAVOPROTEIN SUBUNIT

(Desulfovibrio
gigas) 		no annotation 5 THR A 535
ALA A 532
ILE A 222
TYR A 223
PHE A 256
 None
 1.47A 3upwA-5xmjA:
undetectable		 3upwA-5xmjA:
undetectable