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Receptor
PDB id Resolution Class Description Source Keywords
2D09 1.8 Å EC: 1.14.-.- A ROLE FOR ACTIVE SITE WATER MOLECULES AND HYDROXYL GROUPS O SUBSTRATE FOR OXYGEN ACTIVATION IN CYTOCHROME P450 158A2 STREPTOMYCES COELICOLOR STREPTOMYCES CYTOCHROME P450 OXIDOREDUCTASE CYP158A2 PROTTRANSFER DIOXYGEN ACTIVATION OXIDOREDUCTASE
Ref.: ROLE OF ACTIVE SITE WATER MOLECULES AND SUBSTRATE H GROUPS IN OXYGEN ACTIVATION BY CYTOCHROME P450 158A MECHANISM OF PROTON TRANSFER J.BIOL.CHEM. V. 280 42188 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLV A:431;
A:432;
Valid;
Valid;
none;
none;
Kd = 7.3 uM
206.152 C10 H6 O5 c1c(c...
HEM A:430;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
OXY A:433;
Invalid;
none;
submit data
31.999 O2 O=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D09 1.8 Å EC: 1.14.-.- A ROLE FOR ACTIVE SITE WATER MOLECULES AND HYDROXYL GROUPS O SUBSTRATE FOR OXYGEN ACTIVATION IN CYTOCHROME P450 158A2 STREPTOMYCES COELICOLOR STREPTOMYCES CYTOCHROME P450 OXIDOREDUCTASE CYP158A2 PROTTRANSFER DIOXYGEN ACTIVATION OXIDOREDUCTASE
Ref.: ROLE OF ACTIVE SITE WATER MOLECULES AND SUBSTRATE H GROUPS IN OXYGEN ACTIVATION BY CYTOCHROME P450 158A MECHANISM OF PROTON TRANSFER J.BIOL.CHEM. V. 280 42188 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
2 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
3 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
4 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
2 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
3 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
4 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
5 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D09; Ligand: FLV; Similar sites found with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 2d09.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5KGS 6SR 1.4742
2 4ARE FLC 1.4742
3 5U6C 7YS 1.5873
4 3RHJ NAP 1.9656
5 3KFC 61X 1.97628
6 4IZC 1GZ 2.18182
7 5EVY FAD 2.2113
8 4QOM PYG 2.2113
9 4E1O PLP PVH 2.457
10 5KOD IAC 2.457
11 4BA5 PXG 2.7027
12 2Z6J FMN 2.71084
13 6FHO FAD 2.75689
14 2E2R 2OH 2.86885
15 2NXW TPP 2.9484
16 5L7G 6QE 2.95082
17 3ORF NAD 3.18725
18 5NTP 98E 3.36134
19 3KMZ EQO 3.38346
20 6C3C EJ1 3.4398
21 1Z0S ATP 3.59712
22 1F28 F89 3.7037
23 3IHG FAD 3.9312
24 2BNE U5P 4.14938
25 3DSK T25 4.4226
26 5OVK NDP 4.6875
27 4M8E 29V 4.7619
28 4POJ 2VP 4.7619
29 4IMG NGF 4.77816
30 2I0G I0G 5.05837
31 1YOK P6L 5.07812
32 1YUC EPH 5.09804
33 1ZDU P3A 5.30612
34 6G9I CXX 5.35714
35 1U3R 338 5.39419
36 3OLL EST 5.41667
37 6G5J EM8 5.45455
38 4XF6 ADP 5.49451
39 4XF6 LIP 5.49451
40 4XF6 INS 5.49451
41 3SQG TP7 5.65111
42 3Q9T FAY 5.65111
43 5G5G MCN 5.66038
44 4LSJ LSJ 5.81395
45 4P6X HCY 5.88235
46 4IVN BMX 6.11511
47 4HBM 0Y7 6.66667
48 4CNG SAH 6.66667
49 1FIQ FAD 6.84932
50 5WGD EST 6.89655
51 5DXE EST 6.89655
52 2QZO KN1 6.97674
53 3ITJ CIT 7.10059
54 2BJ4 OHT 7.14286
55 3UUD EST 7.17131
56 5MWY YNU 7.21311
57 4P3H 25G 7.25389
58 2QE4 JJ3 7.25806
59 5OWC AYZ 7.37705
60 2WOX NDP 7.61671
61 4WT2 3UD 7.61905
62 5GGN LEC 7.92683
63 1YB5 NAP 7.97721
64 4MG8 27J 8.23529
65 4MGB XDH 8.23529
66 4TUZ 36J 8.23529
67 4OAS 2SW 8.33333
68 5JFS 6K0 8.44156
69 3NRZ FAD 9.14634
70 2AQJ FAD 9.33661
71 2AQJ TRP 9.33661
72 4XRZ SI6 9.58231
73 3RYC GTP 9.79021
74 3GN8 DEX 10.0402
75 5XDT MB3 10.3896
76 1ZOA 140 10.8108
77 5K2M ADP 11.3208
78 4URX FK1 11.3514
79 5EIB GTP 12.426
80 4LNU GTP 12.426
81 1EWF PC1 13.8158
82 5HCV 60R 14.0078
83 2A3I C0R 14.2292
84 3NA0 2DC 14.2506
85 3N9Y CLR 14.2506
86 3MDV CL6 16.9533
87 1T0S BML 19.7674
88 4NKW PLO 20.1474
89 1RV1 IMZ 31.7647
90 3LXI CAM 36.6093
91 5L92 MLA 38.8206
92 5L92 C0R 38.8206
93 1RE9 DSO 39.0663
94 4L77 CNL 39.196
95 4JX1 CAH 39.312
96 2YOO K2B 41.769
97 1Q5D EPB 44.4717
98 3ABA FLI 46.402
99 4OQR 2UO 48.403
Pocket No.: 2; Query (leader) PDB : 2D09; Ligand: FLV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2d09.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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