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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 with APoc: 197
This union binding pocket(no: 1) in the query (biounit: 4nkw.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5NNT DPV None
3 3V2Q PLM None
4 4F4S EFO None
5 5VRH PLM 1.21457
6 2C9O ADP 1.53509
7 5IM3 DTP 1.82186
8 3TKY N7I 1.90217
9 1H82 GZZ 1.90678
10 5C2H 4PX 1.9337
11 5C9J DAO 2.0202
12 4E70 N7I 2.02429
13 5EEH P9P 2.02429
14 5EEH SAH 2.02429
15 1M1B SPV 2.0339
16 3HP9 CF1 2.07469
17 3FC4 EDO 2.22672
18 2Q6B HR2 2.22672
19 3BRE C2E 2.23464
20 4V3I ASP LEU THR ARG PRO 2.33463
21 6CB2 OLC 2.38908
22 2YIV YIV 2.42915
23 3LN0 52B 2.42915
24 3AQT RCO 2.44898
25 6BYM HC3 2.46305
26 3HYW DCQ 2.55814
27 1TUV VK3 2.63158
28 4DXJ 0M9 2.76243
29 4ARE FLC 2.83401
30 5UXM TRP 2.86976
31 2HPL ASP ASP LEU TYR GLY 3
32 4EIL FOL 3.03644
33 3WDM ADN 3.06513
34 6MDE MEV 3.30033
35 1OIK AKG 3.32226
36 4YZ5 SLT 3.39734
37 4POJ 2VP 3.4632
38 4M8E 29V 3.4632
39 4BT5 23B 3.50195
40 1RDT L79 3.52113
41 5W7B MYR 3.5461
42 4HEE 14R 3.5461
43 2CDC XYS 3.55191
44 2P4Y C03 3.61011
45 1OIJ AKG 3.65448
46 1FM9 9CR 3.67647
47 3H0A D30 3.67647
48 5FPN KYD 3.75
49 3SQP 3J8 3.76569
50 5N5U 7N8 3.84615
51 4B52 RDF 3.94737
52 5OLK DTP 3.95349
53 5UGW GSH 4
54 5UC9 MYR 4.04858
55 5OSW DIU 4.04858
56 5J32 IPM 4.04858
57 1R6N 434 4.2654
58 5NTW 98N 4.28016
59 3PA8 621 4.33071
60 5IXK 6EW 4.38596
61 4WGF HX2 4.39024
62 2Q8G AZX 4.4226
63 3G58 988 4.45344
64 2IYA ZIO 4.48113
65 2GBB CIT 4.48718
66 3KVY URA 4.53074
67 3ZQE DXC 4.59016
68 4ARU TLA 4.60048
69 6CGN DA 4.65587
70 2BMR 3NT 4.69799
71 3OKI OKI 4.72103
72 6BR8 PGV 4.7619
73 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 4.7619
74 4N14 WR7 4.77707
75 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 4.78261
76 4XDA ADP 4.85437
77 2BCG GER 4.85437
78 5LX9 OLB 4.88599
79 3RET SAL 4.9505
80 3RET PYR 4.9505
81 5U8U FAD 4.9896
82 5AZC PGT 5
83 3ZPG 5GP 5.06073
84 3ZLR X0B 5.06329
85 3Q8U ADP 5.09554
86 3WGT FAD 5.18732
87 2YFB SIN 5.26316
88 1IUP ALQ 5.31915
89 5O22 C3R 5.53633
90 1X9I G6Q 5.62914
91 5NM7 GLY 5.6391
92 1D1G MTX 5.95238
93 3N7S 3N7 6.08696
94 6A5Y 9CR 6.14035
95 4OIV XX9 6.19469
96 1ZED PNP 6.19835
97 4JGX PLM 6.20155
98 5CSD ACD 6.28931
99 4JX1 CAM 6.50602
100 4JX1 CAH 6.50602
101 6CAY ERG 6.50888
102 4TV1 36M 6.77291
103 4K6B GLU 6.8323
104 3BJC WAN 6.88259
105 5L7G 6QE 6.88525
106 5MWY YNU 6.88525
107 3HUJ AGH 6.91057
108 3KO0 TFP 6.93069
109 4URX FK1 7.02703
110 1Y4Z PCI 7.08502
111 3FAL REA 7.14286
112 3LXI CAM 7.36342
113 4D7M TDC 7.37327
114 5M37 9SZ 7.3913
115 2UW1 GVM 7.39645
116 4WAS NAP 7.41758
117 5Y02 HBX 7.47664
118 6BVK EAV 7.78443
119 6BVM EBV 7.78443
120 3KP6 SAL 7.94702
121 5C1M 4VO 8
122 5HCN DAO 8.04598
123 1T0S BML 8.13953
124 3O01 DXC 8.44156
125 3NB0 G6P 8.50202
126 1ZPD CIT 8.70445
127 1W2Y DUN 8.73362
128 1N8V BDD 8.92857
129 1M2Z BOG 8.94942
130 1XMY ROL 9.10931
131 5V4R MGT 9.25926
132 1DKF OLA 9.3617
133 2AX9 BHM 9.375
134 4RLT FSE 9.49367
135 3RMK BML 9.63855
136 2XRH NIO 10
137 5MWE TCE 10
138 1SR7 MOF 10.0386
139 4XF6 ADP 10.2564
140 4XF6 LIP 10.2564
141 4XF6 INS 10.2564
142 2Z3U CRR 10.5882
143 1M5B BN1 10.6464
144 4OQR 2UO 10.7221
145 4L77 CNL 11.809
146 2XFH CL6 11.9221
147 6GMN F4E 13.4615
148 3TL1 JRO 13.8365
149 3NJQ NJQ 13.9896
150 5Z84 CHD 14.2857
151 5ZCO CHD 14.2857
152 5Z84 PGV 14.2857
153 2DYS PGV 14.2857
154 5ZCO PGV 14.2857
155 5W97 CHD 14.2857
156 2WM4 VGJ 14.7126
157 2X5W K2B 15.9091
158 4WO4 JLS 15.9184
159 1L0I PSR 16.6667
160 5XJN 88L 16.7033
161 4B7S QLE 16.9725
162 4DDY DN6 17.1103
163 5FOI MY8 17.1569
164 4OGQ 7PH 17.2414
165 4OGQ 1O2 17.2414
166 4J6C STR 17.3171
167 2WH8 II2 17.4334
168 6GK6 MYR 17.5182
169 3WVS RRM 18.2045
170 3R9C ECL 18.4211
171 5GWE GWM 18.7654
172 6BLD DXJ 18.8544
173 3NA0 2DC 19.5329
174 2D09 FLV 20.1474
175 3A51 VDY 20.438
176 1UO4 PIH 20.5882
177 3N9Y CLR 21.7659
178 3ABA FLI 21.8362
179 4UBS DIF 22.3919
180 6M7X JD7 22.7273
181 5M36 9SZ 23.6842
182 1ZOA 140 24.3129
183 2YOO K2B 24.3243
184 1Z8O DEB 24.5049
185 1RV1 IMZ 24.7059
186 2Y69 CHD 26.3158
187 2PFC PLM 27.3224
188 5L92 C0R 29.7561
189 5L92 MLA 29.7561
190 3MZS HC9 39.0947
191 3MDV CL6 44.5175
192 5E58 CPZ 47.4645
193 2NNJ 225 47.479
194 2HI4 BHF 48.583
195 2FDW D3G 48.7395
196 4RQL SNE 48.7395
197 5K7K 6RJ 49.4759
Pocket No.: 2; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found with APoc: 71
This union binding pocket(no: 2) in the query (biounit: 4nkw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1GNI OLA 1.82186
2 1SFF IK2 1.87793
3 5C2H 4XU 1.9337
4 3TDC 0EU 1.9685
5 3E7O 35F 2.5
6 3IS2 FAD 2.5974
7 1WUB OTP 2.80899
8 1DMH LIO 2.89389
9 3VRV YSD 2.95203
10 3SFI 3SF 2.9661
11 4LAE NAP 2.99401
12 4LAE 1VM 2.99401
13 3NHT U46 3.04054
14 5EK3 5PK 3.22581
15 6BMS POV 3.22581
16 2Z48 NGA 3.24074
17 2ZRU FMN 3.26087
18 5FBN 5WF 3.32103
19 5MYD DUP 3.38164
20 4M73 SAH 3.56083
21 4M73 M72 3.56083
22 5U98 1KX 3.61011
23 3H0A 9RA 3.67647
24 4BNU 9KQ 3.71747
25 5DRB 5FJ 3.78007
26 1LVK MNT BEF 3.84615
27 1A05 IPM 3.91061
28 5IUY BOG 4.41501
29 3QCJ NX4 4.51613
30 3WGT QSC 5.18732
31 1AOE GW3 5.20833
32 1AOE NDP 5.20833
33 4ODV GP1 Z9M 5.40541
34 2XXP DSL 5.52764
35 1II5 GLU 5.5794
36 3QLM PLM 5.64516
37 2I7C AAT 6.00707
38 4RJD TFP 6.06061
39 4ZU3 4SD 6.1674
40 5ECP ATP 6.27803
41 1J3I NDP 6.40244
42 1RE9 DSO 6.52174
43 5AAV GW5 6.74603
44 2QE4 JJ3 6.85484
45 2E2R 2OH 6.96721
46 2QJY SMA 7.0632
47 3RUG DB6 7.07071
48 3QUZ QUV 7.07071
49 2YJP CYS 7.2165
50 5Z2L NDP 7.34694
51 4UDB CV7 7.72059
52 5HCV 60R 8.17121
53 5G5W R8C 8.21429
54 1NHZ 486 8.21429
55 2A3I C0R 8.3004
56 1M2Z DEX 8.94942
57 2WOR 2AN 9
58 3BQD DAY 9.01961
59 4P6X HCY 9.01961
60 4OAR 2S0 10.0775
61 3F8C HT1 10.3175
62 5LGA 6VH 10.3333
63 4E2J MOF 10.4
64 3N7H DE3 12.8
65 1V7Z CRN 15
66 3CXH SMA 16.9231
67 3CX5 SMA 16.9231
68 1XVB BHL 17.6471
69 1XVB BBX 17.6471
70 5IBE 69M 20.7071
71 2A06 SMA 30
Pocket No.: 3; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 4nkw.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4O08 PO6 2.18069
2 5OC1 ANN 2.83401
3 5WL1 CUY 3.66667
4 3G9E RO7 3.69004
5 3GZ9 D32 3.71747
6 1JP4 AMP 4.54545
7 4G86 BNT 4.57746
8 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.60251
9 4XUB 43D 7.69231
10 3UKR CKH 8.06452
11 5V3Y 5V8 8.39161
12 1ZS6 ADP 10.0592
13 3NGU ADP 11.2583
14 4ZGM 32M 11.4754
15 2GAG FOA 13.1313
Pocket No.: 4; Query (leader) PDB : 4NKW; Ligand: PLO; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 4nkw.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5CX6 CDP 2.02429
2 3EEL 53T 2.20264
3 1XT8 CYS 2.39726
4 5A1S FLC 2.45536
5 1ON3 DXX 3.03644
6 5EB3 UEG 4.40252
7 3PMD 11A 5.88235
8 4RYV ZEA 6.45161
9 5NCB JZ3 6.60147
10 5BTX CMP 6.84932
11 6BVI EC4 7.78443
12 6BVL EBY 7.78443
13 6BVJ EAS 7.78443
14 2YAJ 4HP 8.13953
15 1UI0 URA 11.2195
16 5KAU RHQ 13.3333
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