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Receptor
PDB id Resolution Class Description Source Keywords
2VE3 2.1 Å EC: 1.14.-.- RETINOIC ACID BOUND CYANOBACTERIAL CYP120A1 SYNECHOCYSTIS SP. OXIDOREDUCTASE MONOOXYGENASE METAL-BINDING HEME IRON
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE-FREE AND RETINOIC ACID-BOUND CYANOBACTERIAL CYTOCHROME P450 CYP120A1. BIOCHEMISTRY V. 47 6552 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:1444;
B:1444;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
REA A:1445;
B:1445;
 Valid;
Valid;
 none;
none;
 Kd < 1 uM
300.435 C20 H28 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VE3 2.1 Å EC: 1.14.-.- RETINOIC ACID BOUND CYANOBACTERIAL CYP120A1 SYNECHOCYSTIS SP. OXIDOREDUCTASE MONOOXYGENASE METAL-BINDING HEME IRON
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE-FREE AND RETINOIC ACID-BOUND CYANOBACTERIAL CYTOCHROME P450 CYP120A1. BIOCHEMISTRY V. 47 6552 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2VE3 Kd < 1 uM REA C20 H28 O2 CC1=C(C(CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2VE3 Kd < 1 uM REA C20 H28 O2 CC1=C(C(CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2VE3 Kd < 1 uM REA C20 H28 O2 CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: REA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 REA 1 1
2 9CR 1 1
3 BCR 0.724138 0.730769
4 RET 0.704918 0.84
5 AZE 0.7 0.76
6 RTL 0.671875 0.758621
7 ECH 0.589041 0.724138
8 45D 0.410959 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VE3; Ligand: REA; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 2ve3.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1G0N NDP 1.76678
2 1G0N PHH 1.76678
3 2E40 LGC 1.8018
4 3ICC NAP 1.96078
5 3CMJ SRT 2.02703
6 5GNX BGC 2.02703
7 2RH4 EMO 2.16606
8 5Y02 MXN 2.80374
9 4EUE NAI 2.87081
10 5EEH P9P 2.92553
11 5ICE 2H4 3.69318
12 5X80 SAL 3.75
13 4YGF AZM 3.84615
14 1PVN MZP 3.98936
15 3CX8 GSP 4.14201
16 3OZ2 OZ2 6.04534
17 1KYZ FER 6.57534
18 2QJY SMA 9.66543
19 6H3O FAD 10.1351
20 4XF6 LIP 10.989
21 4XF6 INS 10.989
22 4XF6 ADP 10.989
23 2A06 SMA 12.8205
24 3LXI CAM 13.7767
25 5AEW BNL 13.8298
26 5XJN 88L 17.1171
27 6M7X JD7 17.562
28 4L77 CNL 20.603
29 4JX1 CAM 21.9277
30 4JX1 CAH 21.9277
31 1RE9 DSO 22.7053
32 3UA1 08Y 22.973
33 4OQR 2UO 29.0541
34 3CX5 SMA 29.2308
35 3CXH SMA 29.2308
36 3A51 VDY 29.4404
37 5K7K 6RJ 30.8559
38 5L92 C0R 34.3902
39 5L92 MLA 34.3902
40 4J6C STR 34.6341
41 1ZOA 140 35.8108
42 3ABA FLI 36.7246
43 4B7S QLE 37.3853
44 4RQL SNE 37.6126
45 3TIK JKF 38.5135
46 2CI0 1CM 40.3153
47 4UHL VFV 41.4414
48 4XRZ SI6 41.7537
49 3MDV CL6 42.3423
50 6CR2 LFV 42.3423
51 6AYB KKK 42.7928
52 4C0C WVH 43.6937
53 4ZE0 VOR 44.1441
Pocket No.: 2; Query (leader) PDB : 2VE3; Ligand: REA; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2ve3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1DLJ NAI 1.99005
2 3F70 MLZ 2.25225
3 4X8O AP5 7.94393
4 5E58 CPZ 40.0901
5 5TZ1 VT1 41.4414
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