Receptor
PDB id Resolution Class Description Source Keywords
4DVQ 2.49 Å EC: 1.14.15.4 STRUCTURE OF HUMAN ALDOSTERONE SYNTHASE, CYP11B2, IN COMPLEX DEOXYCORTICOSTERONE HOMO SAPIENS CYTOCHROME P450 CYP11B2 ALDOSTERONE SYNTHASE MONOOXYGENASPROTEIN MINERALOCORTICOID CORTICOSTEROID MITOCHONDRIA MOXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO ALDOSTERONE SYNTHASE SUBST SPECIFICITY AND TARGETED INHIBITION. MOL.ENDOCRINOL. V. 27 315 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1CA G:602;
D:602;
B:602;
C:602;
A:602;
F:602;
I:602;
J:602;
E:602;
L:602;
H:602;
K:602;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
330.461 C21 H30 O3 C[C@]...
HEM A:601;
I:601;
F:601;
B:601;
E:601;
J:601;
C:601;
K:601;
G:601;
H:601;
L:601;
D:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 K:603;
E:603;
G:603;
C:603;
F:603;
A:603;
D:603;
L:603;
B:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6M7X 2.1 Å EC: 1.14.15.4 STRUCTURE OF HUMAN CYP11B1 IN COMPLEX WITH FADROZOLE HOMO SAPIENS CYTOCHROME P450 CYP11B1 S-FADROZOLE CORTISOL OXIDOREDUCT
Ref.: STRUCTURE OF HUMAN CORTISOL-PRODUCING CYTOCHROME P4 BOUND TO THE BREAST CANCER DRUG FADROZOLE PROVIDES FOR DRUG DESIGN. J. BIOL. CHEM. V. 294 453 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DVQ - 1CA C21 H30 O3 C[C@]12CC[....
2 6M7X Kd = 9 nM JD7 C14 H13 N3 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DVQ - 1CA C21 H30 O3 C[C@]12CC[....
2 6M7X Kd = 9 nM JD7 C14 H13 N3 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4DVQ - 1CA C21 H30 O3 C[C@]12CC[....
2 6M7X Kd = 9 nM JD7 C14 H13 N3 c1cc(ccc1C....
3 3MZS - HC9 C27 H46 O2 C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1CA; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 1CA 1 1
2 STR 0.732394 0.775
3 FFA 0.6 0.785714
4 TES 0.6 0.785714
5 3G6 0.580247 0.853659
6 TH2 0.55814 0.777778
7 C0R 0.552941 0.952381
8 DL4 0.544444 0.837209
9 K2B 0.511364 0.714286
10 ASD 0.487179 0.775
11 AS4 0.431579 0.928571
Similar Ligands (3D)
Ligand no: 1; Ligand: 1CA; Similar ligands found: 45
No: Ligand Similarity coefficient
1 PLO 0.9790
2 HCY 0.9666
3 PDN 0.9611
4 TUA 0.9521
5 CI2 0.9479
6 ZK5 0.9473
7 TUV 0.9413
8 DEX 0.9391
9 FIT 0.9299
10 DHT 0.9282
11 ANB 0.9255
12 AOM 0.9180
13 30Q 0.9167
14 5SD 0.9160
15 AND 0.9137
16 AOI 0.9106
17 AOX 0.9103
18 BDT 0.9084
19 ANO 0.9078
20 1N7 0.8918
21 6VW 0.8898
22 R18 0.8886
23 AO 0.8871
24 MBT 0.8866
25 ESR 0.8857
26 END 0.8837
27 TUS 0.8812
28 NDR 0.8789
29 NQ8 0.8752
30 SAU 0.8738
31 120 0.8733
32 EST 0.8724
33 6WV 0.8721
34 801 0.8720
35 797 0.8717
36 AON 0.8715
37 BMZ 0.8694
38 124 0.8691
39 CR4 0.8654
40 17M 0.8640
41 NOG 0.8615
42 SNL 0.8614
43 802 0.8608
44 EQU 0.8595
45 122 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6M7X; Ligand: JD7; 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: 6m7x.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6M7X; Ligand: JD7; 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: 6m7x.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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