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 12 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 11 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: 9
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 RET RET 0.512195 0.703704
9 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: 26
This union binding pocket(no: 1) in the query (biounit: 2ve3.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G0N PHH 0.03395 0.41108 1.76678
2 1G0N NDP 0.03694 0.40647 1.76678
3 2E40 LGC 0.01329 0.40521 1.8018
4 3ICC NAP 0.02454 0.40963 1.96078
5 5GNX BGC 0.0136 0.40464 2.02703
6 4EUE NAI 0.02311 0.41097 2.87081
7 3CX8 GSP 0.02816 0.40183 4.14201
8 2QJY SMA 0.02283 0.40379 9.66543
9 3NTY 5P3 0.04069 0.40603 9.90712
10 2A06 SMA 0.02199 0.41427 12.8205
11 3LXI CAM 0.001402 0.45566 13.7767
12 5AEW BNL 0.008069 0.41485 13.8298
13 4L77 CNL 0.00233 0.41983 20.603
14 1RE9 DSO 0.0144 0.41381 22.7053
15 4OQR 2UO 0.007216 0.40151 29.0541
16 3CX5 SMA 0.0175 0.40958 29.2308
17 3A51 VDY 0.00447 0.42465 29.4404
18 5L92 C0R 0.01913 0.4116 34.3902
19 5L92 MLA 0.01569 0.40903 34.3902
20 4J6C STR 0.003976 0.42481 34.6341
21 1ZOA 140 0.002652 0.46264 35.8108
22 4RQL SNE 0.006747 0.41379 37.6126
23 3TIK JKF 0.005176 0.4194 38.5135
24 2CI0 1CM 0.006567 0.40299 40.3153
25 3MDV CL6 0.0007801 0.48594 42.3423
26 4C0C WVH 0.001425 0.46844 43.6937
Pocket No.: 2; Query (leader) PDB : 2VE3; Ligand: REA; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 2ve3.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DLJ NAI 0.03567 0.40644 1.99005
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