Receptor
PDB id Resolution Class Description Source Keywords
1X8V 1.55 Å EC: 1.14.13.70 ESTRIOL-BOUND AND LIGAND-FREE STRUCTURES OF STEROL 14ALPHA- DEMETHYLASE (CYP51) MYCOBACTERIUM TUBERCULOSIS ALPHA-BETA HEME CO-FACTOR PROTEIN-ESTRIOL COMPLEX OXIDOREDUCTASE
Ref.: ESTRIOL BOUND AND LIGAND-FREE STRUCTURES OF STEROL 14ALPHA-DEMETHYLASE. STRUCTURE V. 12 1937 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ESL A:471;
A:472;
 Valid;
Valid;
 none;
none;
 Kd = 100 uM
288.381 C18 H24 O3 C[C@]...
HEM A:470;
 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
2CI0 1.53 Å EC: 1.14.13.70 HIGH THROUGHPUT SCREENING AND X-RAY CRYSTALLOGRAPHY ASSISTED EVALUATION OF SMALL MOLECULE SCAFFOLDS FOR CYP51 I NHIBITORS MYCOBACTERIUM TUBERCULOSIS HEME HEME LIPID SYNTHESIS METAL-BINDING MONOOXYGENASE NADP OXIDOREDUCTASE PROTEIN-INHIBITOR COMPLEX STEROID BIOSYNTHESIS STEROL BIOSYNTHESIS
Ref.: SMALL MOLECULE SCAFFOLDS FOR CYP51 INHIBITORS IDENTIFIED BY HIGH THROUGHPUT SCREENING AND DEFINED BY X-RAY CRYSTALLOGRAPHY ANTIMICROB.AGENTS CHEMOTHER. V. 51 3915 2007
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
2 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
3 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
4 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
5 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
6 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
7 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
8 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
2 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
3 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
4 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
5 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
6 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
7 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
8 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
9 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
10 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
13 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
14 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
15 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
16 4LXJ - LAN C30 H50 O C[C@H](CCC....
17 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
18 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
19 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
20 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
21 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
22 6AYB - KKK C26 H28 Cl2 N4 O4 CC(=O)N1CC....
23 6AY6 - VOR C16 H14 F3 N5 O C[C@@H](c1....
24 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
25 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
26 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
27 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
28 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
29 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
30 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
31 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
32 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
33 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
34 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
35 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
36 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
37 6UEZ - LAN C30 H50 O C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ESL; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 ESL 1 1
2 ESZ 0.710145 0.775
3 EST 0.614286 0.916667
4 6WM 0.6125 0.815789
5 7FQ 0.597561 0.780488
6 E2B 0.550562 0.680851
7 J3Z 0.540541 0.810811
8 STG 0.526882 0.8
9 3WF 0.506329 0.868421
10 6WV 0.505882 0.688889
11 HE7 0.494382 0.829268
12 6WN 0.460674 0.707317
13 7EE 0.434783 0.702128
14 EZT 0.414141 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: ESL; Similar ligands found: 97
No: Ligand Similarity coefficient
1 EQU 0.9764
2 6VW 0.9619
3 ECS 0.9578
4 AOM 0.9524
5 17M 0.9502
6 DHT 0.9471
7 ESR 0.9462
8 ESM 0.9366
9 5SD 0.9277
10 AOX 0.9263
11 R18 0.9256
12 CUE 0.9253
13 TES 0.9145
14 EES 0.9126
15 AOI 0.9101
16 ASD 0.9096
17 7G0 0.9091
18 AND 0.9029
19 801 0.8998
20 17H 0.8996
21 1V4 0.8982
22 AON 0.8965
23 GEN 0.8948
24 IXM 0.8941
25 6BK 0.8933
26 397 0.8920
27 1V3 0.8905
28 CX6 0.8892
29 1V8 0.8854
30 1YL 0.8851
31 STR 0.8838
32 272 0.8833
33 5XL 0.8830
34 NQ8 0.8829
35 7G2 0.8829
36 DFL 0.8826
37 EED 0.8824
38 79X 0.8822
39 20D 0.8812
40 XYP XYP 0.8810
41 9CE 0.8808
42 M3F 0.8806
43 IQZ 0.8796
44 CMP 0.8785
45 5OR 0.8778
46 3F4 0.8770
47 RHN 0.8762
48 6DQ 0.8745
49 ADN 0.8743
50 SZ5 0.8740
51 4CN 0.8736
52 FSE 0.8733
53 LI7 0.8726
54 5ER 0.8725
55 LU2 0.8720
56 QNM 0.8719
57 AP6 0.8716
58 5VU 0.8716
59 WV7 0.8713
60 ADL 0.8701
61 8SK 0.8699
62 AGI 0.8686
63 MBT 0.8683
64 YZ9 0.8680
65 BXS 0.8678
66 0NJ 0.8671
67 ZSP 0.8669
68 7FZ 0.8665
69 T98 0.8662
70 18E 0.8661
71 40N 0.8660
72 XYS XYS 0.8650
73 RGK 0.8649
74 1DR 0.8649
75 SDN 0.8643
76 BIO 0.8632
77 XYS XYP 0.8624
78 A63 0.8623
79 NRA 0.8620
80 WG8 0.8617
81 NKI 0.8613
82 LUM 0.8610
83 DY9 0.8603
84 II4 0.8600
85 Q8G 0.8598
86 G2V 0.8597
87 6ZE 0.8588
88 H4B 0.8585
89 LFN 0.8580
90 C0V 0.8576
91 2QU 0.8567
92 4HG 0.8561
93 NAR 0.8556
94 0LA 0.8548
95 KU1 0.8546
96 DX8 0.8542
97 7EH 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CI0; Ligand: 1CM; 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: 2ci0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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