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 12 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 11 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 (53)
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 4J6C - STR C21 H30 O2 CC(=O)[C@H....
5 4JBT - ASD C19 H26 O2 C[C@]12CCC....
6 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
7 4J6D - TES C19 H28 O2 C[C@]12CC[....
8 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
9 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
15 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
16 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
17 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
20 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
21 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
22 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
23 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
24 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
25 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
26 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
27 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
28 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
29 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
30 1EUP - ASD C19 H26 O2 C[C@]12CCC....
31 1EGY - 9AP C14 H11 N c1ccc2c(c1....
32 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
33 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
34 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
35 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
36 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
37 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
38 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
39 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
40 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
41 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
42 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
43 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
44 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
45 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
46 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
47 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
48 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
49 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
50 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
51 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
52 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
53 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: 14
This union binding pocket(no: 1) in the query (biounit: 2d09.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ARE FLC 0.007663 0.41144 1.4742
2 5KOD IAC 0.006833 0.40364 2.457
3 4J36 FAD 0.04025 0.40321 3.1941
4 3Q9T FAY 0.04788 0.4031 5.65111
5 4LSJ LSJ 0.01525 0.4106 5.81395
6 4P6X HCY 0.02083 0.40211 5.88235
7 4CNG SAH 0.03107 0.40213 6.66667
8 1ZOA 140 0.007283 0.44463 10.8108
9 4URX FK1 0.008911 0.41507 11.3514
10 3MDV CL6 0.003754 0.40997 16.9533
11 3LXI CAM 0.0004787 0.47522 36.6093
12 4L77 CNL 0.001604 0.4466 39.196
13 4JX1 CAH 0.005381 0.41224 39.312
14 4OQR 2UO 0.002813 0.41428 48.403
Pocket No.: 2; Query (leader) PDB : 2D09; Ligand: FLV; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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