Receptor
PDB id Resolution Class Description Source Keywords
4nkw 2.5 Å EC: 1.14.99.9_4.1.2.30 HUMAN STEROIDOGENIC CYTOCHROME P450 17A1 MUTANT A105L WITH S PREGNENOLONE HOMO SAPIENS HEME PROTEIN MONOOXYGENASE STEROID 17ALPHA-HYDROXYLASE STC1720 LYASE NADPH-CYTOCHROME P450 REDUCTASE CYTOCHROME BENDOPLASMIC RETICULUM MEMBRANE OXIDOREDUCTASE LYASE
Ref.: STRUCTURES OF HUMAN STEROIDOGENIC CYTOCHROME P450 1 SUBSTRATES. J.BIOL.CHEM. V. 289 32952 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLO A:601;
B:601;
C:601;
D:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd < 100 nM
316.478 C21 H32 O2 CC(=O...
HEM A:600;
C:600;
D:600;
B:600;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
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
4NKW 2.5 Å EC: 1.14.99.9_4.1.2.30 HUMAN STEROIDOGENIC CYTOCHROME P450 17A1 MUTANT A105L WITH S PREGNENOLONE HOMO SAPIENS HEME PROTEIN MONOOXYGENASE STEROID 17ALPHA-HYDROXYLASE STC1720 LYASE NADPH-CYTOCHROME P450 REDUCTASE CYTOCHROME BENDOPLASMIC RETICULUM MEMBRANE OXIDOREDUCTASE LYASE
Ref.: STRUCTURES OF HUMAN STEROIDOGENIC CYTOCHROME P450 1 SUBSTRATES. J.BIOL.CHEM. V. 289 32952 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NKW Kd < 100 nM PLO C21 H32 O2 CC(=O)[C@H....
2 5IRQ - 7D6 C18 H17 N3 O2 CNC(=O)c1c....
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 4NKW Kd < 100 nM PLO C21 H32 O2 CC(=O)[C@H....
2 5IRQ - 7D6 C18 H17 N3 O2 CNC(=O)c1c....
50% 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 4NKW Kd < 100 nM PLO C21 H32 O2 CC(=O)[C@H....
2 5IRQ - 7D6 C18 H17 N3 O2 CNC(=O)c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PLO 1 1
2 HC9 0.529412 0.868421
3 CLR 0.529412 0.864865
4 HC3 0.523256 0.846154
5 AND 0.52 1
6 HCD 0.505747 0.846154
7 HC2 0.505747 0.846154
8 2DC 0.5 0.804878
9 0T9 0.478723 0.894737
10 L39 0.473684 0.85
11 STR 0.433735 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4nkw.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01204 0.41825 None
2 5VRH PLM 0.02991 0.40411 1.21457
3 3HP9 CF1 0.02025 0.40574 2.07469
4 3BRE C2E 0.0152 0.41195 2.23464
5 4V3I ASP LEU THR ARG PRO 0.02317 0.4064 2.33463
6 3AQT RCO 0.01597 0.41302 2.44898
7 3HYW DCQ 0.008743 0.42507 2.55814
8 1TUV VK3 0.01578 0.40019 2.63158
9 4ARE FLC 0.02807 0.40577 2.83401
10 1RDT L79 0.002664 0.41186 3.52113
11 1OIJ AKG 0.008353 0.4167 3.65448
12 1FM9 9CR 0.00442 0.40512 3.67647
13 3H0A D30 0.009887 0.40497 3.67647
14 3SQP 3J8 0.02473 0.40404 3.76569
15 5UGW GSH 0.001409 0.45516 4
16 5UC9 MYR 0.008773 0.41906 4.04858
17 3PA8 621 0.0225 0.40289 4.33071
18 3G58 988 0.01293 0.40647 4.45344
19 2GBB CIT 0.02005 0.40546 4.48718
20 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.007733 0.41727 4.7619
21 4N14 WR7 0.006375 0.42802 4.77707
22 3RET PYR 0.002657 0.43039 4.9505
23 3RET SAL 0.002657 0.43039 4.9505
24 3Q8U ADP 0.01868 0.40975 5.09554
25 2YFB SIN 0.008351 0.42446 5.26316
26 3N7S 3N7 0.03115 0.40058 6.08696
27 4JX1 CAM 0.001653 0.44947 6.50602
28 4JX1 CAH 0.006222 0.41139 6.50602
29 4TV1 36M 0.02557 0.40003 6.77291
30 3KO0 TFP 0.02761 0.40065 6.93069
31 3FAL REA 0.002703 0.43005 7.14286
32 3LXI CAM 0.002737 0.45152 7.36342
33 5HCN DAO 0.02354 0.40188 8.04598
34 1W2Y DUN 0.007444 0.40264 8.73362
35 1XMY ROL 0.016 0.40608 9.10931
36 5V4R MGT 0.002022 0.46038 9.25926
37 1DKF OLA 0.003409 0.42542 9.3617
38 4RLT FSE 0.008189 0.41187 9.49367
39 5MWE TCE 0.01239 0.41615 10
40 1SR7 MOF 0.01198 0.40641 10.0386
41 4OQR 2UO 0.003682 0.42823 10.7221
42 4L77 CNL 0.00679 0.42947 11.809
43 3TL1 JRO 0.01191 0.41702 13.8365
44 2WM4 VGJ 0.003707 0.41574 14.7126
45 1L0I PSR 0.01467 0.41353 16.6667
46 5XJN 88L 0.005854 0.41874 16.7033
47 4B7S QLE 0.0007034 0.42478 16.9725
48 5FOI MY8 0.001596 0.40933 17.1569
49 4J6C STR 0.00004869 0.53063 17.3171
50 2WH8 II2 0.02096 0.40023 17.4334
51 3WVS RRM 0.002051 0.427 18.2045
52 4DVQ 1CA 0.0003806 0.4865 18.2195
53 5GWE GWM 0.02021 0.40102 18.7654
54 3NA0 2DC 0.004071 0.40541 19.5329
55 3N9Y CLR 0.004195 0.40488 21.7659
56 3ABA FLI 0.0002304 0.40188 21.8362
57 4UBS DIF 0.02721 0.40696 22.3919
58 1ZOA 140 0.006985 0.42181 24.3129
59 2YOO K2B 0.0002668 0.46111 24.3243
60 1Z8O DEB 0.0001541 0.42435 24.5049
61 2Y69 CHD 0.02347 0.40062 26.3158
62 5L92 MLA 0.001719 0.40343 29.7561
63 3MZS HC9 0.006466 0.40164 39.0947
64 3MDV CL6 0.0001802 0.48985 44.5175
65 5E58 CPZ 0.00969 0.42168 47.4645
66 2NNJ 225 0.01173 0.4128 47.479
67 2HI4 BHF 0.000007399 0.53418 48.583
68 2FDW D3G 0.00004896 0.53052 48.7395
69 4RQL SNE 0.004857 0.43832 48.7395
70 5K7K 6RJ 0.0001123 0.43802 49.4759
Pocket No.: 2; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 4nkw.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4L6H HCS 0.02218 0.40074 1.61943
2 3TDC 0EU 0.006164 0.41777 1.9685
3 2Z48 NGA 0.02052 0.40008 3.24074
4 5FBN 5WF 0.02152 0.40205 3.32103
5 3H0A 9RA 0.00926 0.40175 3.67647
6 1A05 IPM 0.02028 0.4028 3.91061
7 5H4I 7HQ 0.01644 0.4204 5.61798
8 4ZU3 4SD 0.02078 0.40129 6.1674
9 4K6B GLU 0.01932 0.40252 6.8323
10 2YJP CYS 0.02126 0.40133 7.2165
11 3BQD DAY 0.007799 0.40873 9.01961
12 4P6X HCY 0.01084 0.40047 9.01961
13 1XVB BBX 0.001532 0.40286 17.6471
14 3A51 VDY 0.007758 0.40123 20.438
Pocket No.: 3; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 4nkw.bio4) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HEE 14R 0.005198 0.40059 3.5461
2 3G9E RO7 0.01303 0.40708 3.69004
3 1JP4 AMP 0.01006 0.40013 4.54545
4 4XUB 43D 0.0161 0.40185 7.69231
5 4ZGM 32M 0.02721 0.40295 11.4754
Pocket No.: 4; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 4nkw.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O1M NAD 0.04651 0.40817 2.22222
2 1XT8 CYS 0.01832 0.40492 2.39726
3 5EB3 UEG 0.005451 0.41566 4.40252
4 5BTX CMP 0.006244 0.41308 6.84932
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