Receptor
PDB id Resolution Class Description Source Keywords
6A15 1.79 Å EC: 1.14.-.- STRUCTURE OF CYP90B1 IN COMPLEX WITH CHOLESTEROL ARABIDOPSIS THALIANA CYTOCHROME P450 PHYTOHORMONE BRASSINOSTEROID CHOLESTEROLOXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO A KEY STEP OF BRASSINOSTER BIOSYNTHESIS AND ITS INHIBITION. NAT.PLANTS V. 5 589 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:604;
A:606;
A:607;
A:605;
A:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CL A:608;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
CLR A:602;
 Valid;
 none;
 submit data
386.654 C27 H46 O CC(C)...
HEM A:601;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6A17 2.3 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF CYP90B1 IN COMPLEX WITH BRASSINAZOLE ARABIDOPSIS THALIANA CYTOCHROME P450 PHYTOHORMONE BRASSINOSTEROID BRASSINAZOLEOXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO A KEY STEP OF BRASSINOSTER BIOSYNTHESIS AND ITS INHIBITION. NAT.PLANTS V. 5 589 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6A17 Ki = 1.05 uM 9RL C18 H18 Cl N3 O C[C@@](c1c....
2 6A15 - CLR C27 H46 O CC(C)CCC[C....
3 6A16 Ki = 6.9 uM UCZ C15 H18 Cl N3 O CC(C)(C)[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6A17 Ki = 1.05 uM 9RL C18 H18 Cl N3 O C[C@@](c1c....
2 6A15 - CLR C27 H46 O CC(C)CCC[C....
3 6A16 Ki = 6.9 uM UCZ C15 H18 Cl N3 O CC(C)(C)[C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6A17 Ki = 1.05 uM 9RL C18 H18 Cl N3 O C[C@@](c1c....
2 6A15 - CLR C27 H46 O CC(C)CCC[C....
3 6A16 Ki = 6.9 uM UCZ C15 H18 Cl N3 O CC(C)(C)[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HCD 0.58427 0.921053
6 HC2 0.58427 0.921053
7 HCR 0.573034 0.921053
8 5JK 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
Similar Ligands (3D)
Ligand no: 1; Ligand: CLR; Similar ligands found: 15
No: Ligand Similarity coefficient
1 ERG 0.9665
2 DL7 0.9388
3 D7S 0.9361
4 TH2 0.9170
5 HE7 0.9088
6 LAN 0.9047
7 C3S 0.8964
8 98H 0.8961
9 4D8 0.8901
10 DXC 0.8702
11 6WV 0.8684
12 3G6 0.8648
13 CHD 0.8639
14 20E 0.8581
15 J60 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6A17; Ligand: 9RL; 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: 6a17.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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