Receptor
PDB id Resolution Class Description Source Keywords
1USF 1.3 Å EC: 1.-.-.- PUTATIVE STYRENE MONOOXYGENASE SMALL COMPONENT WITH BOUND NADP+ THERMUS THERMOPHILUS OXYGENASE FMN-BINDING PROTEIN STRUCTURAL GENOMICS MONOOXYGENASE NADP RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: CRYSTAL STRUCTURE OF PUTATIVE STYRENE MONOOXYGENASE SMALL COMPONENT FROM THERMUS THERMOPHILUS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1179;
B:1179;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:1182;
B:1182;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:1180;
A:1181;
B:1180;
B:1181;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1USF 1.3 Å EC: 1.-.-.- PUTATIVE STYRENE MONOOXYGENASE SMALL COMPONENT WITH BOUND NADP+ THERMUS THERMOPHILUS OXYGENASE FMN-BINDING PROTEIN STRUCTURAL GENOMICS MONOOXYGENASE NADP RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: CRYSTAL STRUCTURE OF PUTATIVE STYRENE MONOOXYGENASE SMALL COMPONENT FROM THERMUS THERMOPHILUS TO BE PUBLISHED
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3ZOF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1USF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1USC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3ZOH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3ZOE - HBA C7 H6 O2 c1cc(ccc1C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3ZOF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1USF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1USC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3ZOH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3ZOE - HBA C7 H6 O2 c1cc(ccc1C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3ZOF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1USF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1USC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3ZOH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3ZOE - HBA C7 H6 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1USF; Ligand: NAP; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 1usf.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8P PC 0.002792 0.46789 None
2 1UY4 XYP XYP XYP XYP 0.03013 0.4124 2.06897
3 1TV5 N8E 0.0189 0.4277 2.80899
4 5XLA SIA 0.03332 0.41116 2.80899
5 2GMP NAG MAN 0.04073 0.4051 2.80899
6 2RC5 FAD 0.01245 0.40259 3.37079
7 3A3B RBF 0.005205 0.4475 3.93258
8 3A3B FMN 0.005294 0.44712 3.93258
9 4N14 WR7 0.006977 0.42521 3.93258
10 2P41 G1G 0.0341 0.4088 3.93258
11 3P7G MAN 0.01843 0.40787 4.10959
12 1J78 OLA 0.01426 0.42958 4.49438
13 5MSD AMP 0.01739 0.40532 4.49438
14 5KR7 6X9 0.02467 0.40474 4.49438
15 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01499 0.42937 4.65116
16 4ZAD 4LU 0.001072 0.40424 5.05618
17 4EJ1 FOL 0.01863 0.4039 5.05618
18 3B0X DGT 0.0334 0.40162 5.05618
19 1RL4 BRR 0.02478 0.41628 5.31915
20 4GR5 APC 0.001843 0.45599 5.61798
21 5E5U MLI 0.02364 0.4365 5.61798
22 1IG3 VIB 0.03408 0.41827 5.61798
23 3NKS ACJ 0.01396 0.40987 5.61798
24 2AF6 FAD 0.01659 0.4005 5.61798
25 5E6O TRP GLU GLU LEU 0.006357 0.44299 5.9322
26 4G0P U5P 0.03 0.41287 6.12245
27 4F9U PBD 0.01712 0.42056 6.17978
28 1EP2 FAD 0.006164 0.40705 6.17978
29 3VO1 FAD 0.008394 0.42037 6.74157
30 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.03016 0.4114 6.74157
31 2VVT DGL 0.01397 0.41706 7.30337
32 5CX6 CDP 0.03118 0.41358 7.30337
33 4ZAC 4LU 0.001376 0.4136 7.86517
34 1UGX GAL MGC 0.0103 0.43208 8.27068
35 1JG3 VAL TYR PRO IAS HIS ALA 0.02422 0.40878 8.42697
36 4X5S AZM 0.04156 0.40107 8.98876
37 1EWY FAD 0.009551 0.42138 9.18367
38 1O8B ABF 0.04209 0.40002 9.55056
39 2D37 FMN 0.00004784 0.4527 11.236
40 2D37 NAD 0.00006377 0.45209 11.236
41 4IRP UDP 0.0245 0.41806 13.4831
42 3TDC 0EU 0.001247 0.54886 14.0449
43 3CB0 FMN 0.000004559 0.4251 15.0289
44 2IVD ACJ 0.02505 0.40804 16.2921
45 3UEC ALA ARG TPO LYS 0.02021 0.42638 17.1233
46 4UP4 NDG 0.008993 0.44431 17.9775
47 4UP4 NAG 0.008993 0.44431 17.9775
48 5N9X ATP 0.00939 0.40503 17.9775
49 2OX9 GAL NAG FUC 0.02378 0.41189 20
50 1YOA FAD 0.00001341 0.52387 26.4151
51 3ZOD HQE 0.000000000005225 0.69414 33.1461
52 1EJE FMN 0.00000002904 0.66113 34.8315
53 2ED4 FAD 0.0000003256 0.53294 38.255
Pocket No.: 2; Query (leader) PDB : 1USF; Ligand: FMN; Similar sites found: 55
This union binding pocket(no: 2) in the query (biounit: 1usf.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8P PC 0.002386 0.46789 None
2 1TE2 PGA 0.04791 0.40046 1.68539
3 1UY4 XYP XYP XYP XYP 0.02614 0.4124 2.06897
4 5OE4 3UK 0.002202 0.42832 2.80899
5 1TV5 N8E 0.0178 0.42592 2.80899
6 2GMP NAG MAN 0.03532 0.4051 2.80899
7 5LKC FUC GLA A2G 0.04782 0.4007 2.80899
8 2RC5 FAD 0.01061 0.40185 3.37079
9 1LOB MMA 0.01812 0.41556 3.84615
10 3A3B RBF 0.004347 0.4475 3.93258
11 3A3B FMN 0.004422 0.44712 3.93258
12 4N14 WR7 0.006016 0.42521 3.93258
13 2P41 G1G 0.02926 0.4088 3.93258
14 3P7G MAN 0.01597 0.40787 4.10959
15 1J78 OLA 0.01238 0.42958 4.49438
16 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01258 0.43033 4.65116
17 4EJ1 FOL 0.01364 0.41009 5.05618
18 4ZAD 4LU 0.00203 0.40521 5.05618
19 3B0X DGT 0.02527 0.40421 5.05618
20 3CV2 COA 0.04675 0.40011 5.05618
21 1RL4 BRR 0.02118 0.41628 5.31915
22 4GR5 APC 0.0009676 0.46509 5.61798
23 5E5U MLI 0.02085 0.4365 5.61798
24 1IG3 VIB 0.02974 0.41827 5.61798
25 3NKS ACJ 0.01151 0.41004 5.61798
26 2RC8 DSN 0.04801 0.40122 5.61798
27 2AF6 FAD 0.0145 0.4005 5.61798
28 5E6O TRP GLU GLU LEU 0.005322 0.44299 5.9322
29 4G0P U5P 0.02603 0.41287 6.12245
30 4F9U PBD 0.01674 0.41734 6.17978
31 1EP2 FAD 0.005373 0.40555 6.17978
32 3VO1 FAD 0.007264 0.41941 6.74157
33 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.02898 0.41038 6.74157
34 2VVT DGL 0.01171 0.41706 7.30337
35 5CX6 CDP 0.02683 0.41358 7.30337
36 1UGX GAL MGC 0.008671 0.43208 8.27068
37 1JG3 VAL TYR PRO IAS HIS ALA 0.02172 0.40754 8.42697
38 4USS GSH 0.03269 0.40622 8.42697
39 4LI4 AMP 0.02891 0.40503 8.82353
40 1EWY FAD 0.008026 0.42114 9.18367
41 1O8B ABF 0.03463 0.40095 9.55056
42 4UZI IMD 0.03575 0.40068 10.1124
43 2D37 NAD 0.00005926 0.47019 11.236
44 2D37 FMN 0.00004645 0.47019 11.236
45 4IRP UDP 0.02102 0.41806 13.4831
46 3TDC 0EU 0.001078 0.54886 14.0449
47 3CB0 FMN 0.000003476 0.44581 15.0289
48 2IBN I1N 0.02701 0.41457 15.1685
49 2IVD ACJ 0.02495 0.40086 16.2921
50 3UEC ALA ARG TPO LYS 0.01745 0.42638 17.1233
51 1YOA FAD 0.00001061 0.52267 26.4151
52 4OAS 2SW 0.01247 0.41195 27.0833
53 3ZOD HQE 0.000000000005301 0.73263 33.1461
54 1EJE FMN 0.00000002026 0.66113 34.8315
55 2ED4 FAD 0.0000002221 0.56367 38.255
Pocket No.: 3; Query (leader) PDB : 1USF; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1usf.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1USF; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1usf.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1USF; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1usf.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1USF; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1usf.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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