Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:602;
B:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
JD7 A:601;
B:601;
Valid;
Valid;
none;
none;
Kd = 9 nM
223.273 C14 H13 N3 c1cc(...
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: JD7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JD7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JD7; Similar ligands found: 110
No: Ligand Similarity coefficient
1 HVE 0.9267
2 AYS 0.9240
3 LLG 0.9190
4 M01 0.9144
5 XK0 0.9089
6 2GA 0.9054
7 16Z 0.9043
8 TCC 0.9039
9 ERZ 0.9028
10 IM4 0.9024
11 3TC 0.9014
12 A7Q 0.8999
13 TH4 0.8994
14 SLY 0.8982
15 H35 0.8981
16 DCN 0.8978
17 TCL 0.8963
18 ZEA 0.8960
19 N2Y 0.8956
20 27M 0.8955
21 8OB 0.8954
22 8OE 0.8952
23 SRE 0.8941
24 FT1 0.8936
25 8UY 0.8927
26 12R 0.8925
27 38B 0.8911
28 M02 0.8897
29 FT3 0.8884
30 3B4 0.8878
31 FB4 0.8874
32 SNV 0.8863
33 ELH 0.8848
34 GVQ 0.8847
35 PW1 0.8840
36 C6Z 0.8834
37 A4V 0.8832
38 J47 0.8829
39 29Q 0.8827
40 FT2 0.8826
41 2B4 0.8825
42 BXZ 0.8820
43 A6H 0.8808
44 1KN 0.8806
45 67Y 0.8792
46 BNY 0.8774
47 9JH 0.8773
48 9VQ 0.8770
49 S8D 0.8758
50 TLF 0.8753
51 EQW 0.8753
52 ZIP 0.8751
53 54F 0.8750
54 1OH 0.8741
55 URI 0.8740
56 2KU 0.8739
57 6J3 0.8739
58 4MP 0.8735
59 5YA 0.8733
60 XDL XYP 0.8732
61 9JT 0.8731
62 SNP 0.8728
63 LTT 0.8723
64 NHT 0.8715
65 3IL 0.8714
66 CTN 0.8713
67 PNG 0.8706
68 147 0.8706
69 EMU 0.8700
70 TRP 0.8695
71 CUT 0.8691
72 A7K 0.8691
73 MZR 0.8684
74 9F8 0.8682
75 JXQ 0.8678
76 S0F 0.8675
77 BWG 0.8674
78 TL5 0.8669
79 SOJ 0.8661
80 GI2 0.8661
81 52B 0.8658
82 HX8 0.8658
83 ID8 0.8650
84 LR2 0.8648
85 BDI 0.8647
86 VIB 0.8646
87 EAJ 0.8644
88 6J9 0.8643
89 PFT 0.8639
90 4K2 0.8630
91 A08 0.8626
92 14N 0.8620
93 MJ5 0.8618
94 2LT 0.8617
95 NB1 0.8611
96 ZYC 0.8606
97 A18 0.8605
98 K80 0.8603
99 GAT 0.8600
100 DBE 0.8589
101 3CR 0.8587
102 SIJ 0.8587
103 BY5 0.8581
104 TQL 0.8578
105 FPL 0.8577
106 CBQ 0.8568
107 R9G 0.8562
108 0OP 0.8560
109 E0O 0.8548
110 26C 0.8525
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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