Receptor
PDB id Resolution Class Description Source Keywords
2X5W 1.58 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125 IN COMPLEX WITH SUBSTRATE CHOLEST-4-EN-3-ONE MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL DEGRADATION METAL-BINDING OXIDOREDUCTASE
Ref.: MYCOBACTERIUM TUBERCULOSIS CYP125A1, A STEROID C27 MONOOXYGENASE THAT DETOXIFIES INTRACELLULARLY GENERATED CHOLEST-4-EN-3-ONE. MOL.MICROBIOL. V. 77 730 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1430;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:1431;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
K2B A:1429;
Valid;
none;
Kd = 1.18 uM
384.638 C27 H44 O CC(C)...
SO4 A:1428;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X5W 1.58 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125 IN COMPLEX WITH SUBSTRATE CHOLEST-4-EN-3-ONE MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL DEGRADATION METAL-BINDING OXIDOREDUCTASE
Ref.: MYCOBACTERIUM TUBERCULOSIS CYP125A1, A STEROID C27 MONOOXYGENASE THAT DETOXIFIES INTRACELLULARLY GENERATED CHOLEST-4-EN-3-ONE. MOL.MICROBIOL. V. 77 730 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
2 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
3 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
4 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
2 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
3 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
4 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
2 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
3 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
4 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
5 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K2B; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 K2B 1 1
2 DL4 0.8 0.775
3 3G6 0.641975 0.74359
4 FFA 0.5625 0.763158
5 TES 0.5625 0.763158
6 STR 0.542169 0.852941
7 1CA 0.511364 0.714286
8 TH2 0.494624 0.756098
9 CLR 0.494624 0.861111
10 Y01 0.471154 0.780488
11 ASD 0.457831 0.852941
12 XCA 0.421569 0.756098
13 2OB 0.418803 0.864865
14 5JK 0.40404 0.794872
15 HCR 0.40404 0.794872
16 CLL 0.401639 0.864865
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X5W; Ligand: K2B; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 2x5w.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01313 0.41935 None
2 2Z9I GLY ALA THR VAL 0.03406 0.41137 1.54321
3 4XNV BUR 0.002743 0.46782 1.81818
4 1EM6 CP4 0.0377 0.40567 1.81818
5 3TDC 0EU 0.007012 0.42736 2.04545
6 4RF7 ARG 0.02615 0.41137 2.04545
7 2X1L MET 0.03367 0.40068 2.04545
8 1Z03 OCH 0.03743 0.40051 2.04545
9 5FQK 6NT 0.03428 0.40408 2.23048
10 1QMG DMV 0.0111 0.43023 2.5
11 1J78 VDY 0.008596 0.42945 2.5
12 3B9Z CO2 0.01876 0.44053 2.83505
13 5JF2 SF7 0.0108 0.40185 2.94118
14 3SQP 3J8 0.004332 0.45354 3.40909
15 3VPB GLU 0.03221 0.406 3.57143
16 5KDX GAL TNR 0.03775 0.40212 3.63636
17 4UCC ZKW 0.003894 0.44309 3.86364
18 4WGF HX2 0.008644 0.44069 3.90244
19 3UU7 2OH 0.02832 0.40694 3.98406
20 3OCP CMP 0.02704 0.4001 4.31655
21 5V4R MGT 0.01841 0.41937 4.32099
22 4WOE 3S5 0.007307 0.41542 4.77273
23 5HCN DAO 0.01489 0.42167 4.98084
24 4UCF GLA 0.01343 0.41532 5
25 2P1E LAC 0.03255 0.40936 5.14469
26 5UGW GSH 0.002666 0.47374 7.42857
27 4I67 G G G RPC 0.008993 0.42402 8.04598
28 1XM4 PIL 0.01576 0.40799 9.54774
29 5U83 ZN8 0.02887 0.4065 9.90566
30 4V1T ADP 0.01368 0.40043 14.0625
31 3KMZ EQO 0.002375 0.41262 16.1654
32 2Y69 CHD 0.02844 0.40568 16.25
33 1DKF BMS 0.001523 0.4067 18.2979
34 4RQL SNE 0.003198 0.45706 18.6364
35 4XRZ SI6 0.001195 0.43657 19.5455
36 5A7C 5D4 0.01279 0.43158 20.354
37 4OQR 2UO 0.01849 0.4046 31.1364
38 3LXI CAM 0.0009022 0.4883 34.6793
39 4B7S QLE 0.0005047 0.42593 35.7798
40 5DXE EST 0.01457 0.40597 38.4615
41 4J6C STR 0.003259 0.45093 38.7805
42 3WVS RRM 0.001635 0.40223 38.9027
43 1RE9 DSO 0.002901 0.40762 39.1304
44 5D3U TRP 0.01526 0.42111 40.5152
45 5XJN 88L 0.0002884 0.49233 40.9091
46 2YOO K2B 0.00001279 0.53176 44.0909
47 5GWE GWM 0.005032 0.44131 44.4444
48 3A51 VDY 0.00000808 0.46553 45.4988
49 3ABA FLI 0.0002699 0.4244 46.1538
50 5L92 C0R 0.0004127 0.44607 47.0732
51 5L92 MLA 0.001986 0.40742 47.0732
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