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 20 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 18 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 14 families.
1 2VE3 Kd < 1 uM REA C20 H28 O2 CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: REA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 9CR 1 1
2 REA 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
9 QVM 0.402597 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: REA; Similar ligands found: 17
No: Ligand Similarity coefficient
1 4XW 0.9572
2 OXR 0.9413
3 R12 0.9405
4 ETR 0.9379
5 RNE 0.9273
6 R13 0.9166
7 1O8 0.8916
8 2W0 0.8879
9 R4M 0.8869
10 156 0.8733
11 2VR 0.8721
12 29V 0.8699
13 2VP 0.8691
14 9RB 0.8675
15 7CE 0.8637
16 CWC 0.8614
17 B0Z 0.8599
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ve3.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VE3; Ligand: REA; 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: 2ve3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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