Receptor
PDB id Resolution Class Description Source Keywords
4J6B 2.2 Å EC: 1.-.-.- THE 2.2 A CRYSTAL STRUCTURE OF CYP154C5 FROM NOCARDIA FARCIN COMPLEX WITH PREGNENOLONE NOCARDIA FARCINICA CYTOCHROM P450 STEROID HYDROXYLATING MONOOXYGENASE STEROIDOXIDOREDUCTASE-SUBSTRATE COMPLEX
Ref.: ENZYME-SUBSTRATE COMPLEX STRUCTURES OF CYP154C5 SHE ON ITS MODE OF HIGHLY SELECTIVE STEROID HYDROXYLATI ACTA CRYSTALLOGR.,SECT.D V. 70 2875 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:502;
A:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PLO B:503;
A:501;
Valid;
Valid;
none;
none;
submit data
316.478 C21 H32 O2 CC(=O...
FMT A:504;
B:505;
B:506;
B:504;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
K A:505;
Invalid;
none;
submit data
39.098 K [K+]
HEM B:501;
A:502;
Part of Protein;
Part of Protein;
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
4J6C 1.9 Å EC: 1.-.-.- THE 1.9 A CRYSTAL STRUCTURE OF CYP154C5 FROM NOCARDIA FARCIN COMPLEX WITH PROGESTERONE NOCARDIA FARCINICA CYTOCHROM P450 STEROID HYDROXYLATING MONOOXYGENASE STEROIDOXIDOREDUCTASE-SUBSTRATE COMPLEX
Ref.: ENZYME-SUBSTRATE COMPLEX STRUCTURES OF CYP154C5 SHE ON ITS MODE OF HIGHLY SELECTIVE STEROID HYDROXYLATI ACTA CRYSTALLOGR.,SECT.D V. 70 2875 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4J6C - STR C21 H30 O2 CC(=O)[C@H....
2 4JBT - ASD C19 H26 O2 C[C@]12CCC....
3 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
4 4J6D - TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4J6C - STR C21 H30 O2 CC(=O)[C@H....
2 4JBT - ASD C19 H26 O2 C[C@]12CCC....
3 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
4 4J6D - TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 4J6C - STR C21 H30 O2 CC(=O)[C@H....
5 4JBT - ASD C19 H26 O2 C[C@]12CCC....
6 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
7 4J6D - TES C19 H28 O2 C[C@]12CC[....
8 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
9 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
15 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
16 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
17 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
20 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
21 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
22 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
23 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
24 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
25 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
26 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
27 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
28 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
29 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
30 1EUP - ASD C19 H26 O2 C[C@]12CCC....
31 1EGY - 9AP C14 H11 N c1ccc2c(c1....
32 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
33 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
34 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
35 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
36 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
37 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
38 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
39 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
40 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
41 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
42 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
43 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
44 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
45 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
46 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
47 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
48 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
49 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
50 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
51 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
52 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
53 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
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 : 4J6C; Ligand: STR; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 4j6c.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IDA 0PO 0.01481 0.42836 None
2 3ETG GWD 0.01251 0.40754 1.21951
3 3E8T UQ8 0.01293 0.44638 1.36364
4 3AGC RCC 0.02476 0.40723 1.81159
5 4BNU 9KQ 0.02442 0.40185 2.23048
6 3B9Z CO2 0.02586 0.40314 2.31959
7 4W97 UCA 0.02953 0.40057 3.5
8 3KDU NKS 0.04789 0.41059 3.61011
9 3ROE THM 0.01027 0.40249 3.77358
10 2E3N 6CM 0.03746 0.4038 3.92157
11 3KC1 2T6 0.01864 0.40277 4.1543
12 1RQ5 CTT 0.01532 0.41367 4.87805
13 2OBD PCW 0.03437 0.40353 5.12195
14 3T6E MQ9 0.03314 0.40551 5.26316
15 1N4H REA 0.02472 0.40158 5.40541
16 2EVL GAL SPH EIC 0.04058 0.41748 6.2201
17 2R4J FAD 0.04981 0.41319 6.38723
18 2R4J 13P 0.04981 0.41319 6.38723
19 5IXK 6EW 0.0232 0.41365 6.57895
20 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.002237 0.42342 6.66667
21 3RUG DB6 0.03026 0.41918 7.94702
22 3KXC PLM 0.0105 0.42354 9.27835
23 3CXH SMA 0.03048 0.40256 9.58904
24 4NB5 2JT 0.01566 0.40655 14.6199
25 4DVQ 1CA 0.01006 0.40292 14.878
26 2WCJ M21 0.0221 0.40405 16.3121
27 4NKW PLO 0.00004869 0.53063 17.3171
28 4XRZ SI6 0.0004898 0.48533 19.5122
29 3MZS HC9 0.004166 0.43509 20.4878
30 3NA0 2DC 0.007078 0.42555 20.4878
31 3N9Y CLR 0.007142 0.42535 20.4878
32 1N6B DMZ 0.00494 0.42733 20.7317
33 5K7K 6RJ 0.0005763 0.48924 21.2195
34 1ZOA 140 0.03773 0.40675 21.9512
35 2HI4 BHF 0.0005005 0.42374 22.1951
36 2P3B 3TL 0.0221 0.42114 22.2222
37 2FDW D3G 0.0004557 0.46684 23.1707
38 1RE9 DSO 0.003297 0.45068 29.0244
39 3LXI CAM 0.008153 0.4125 29.7561
40 4RQL SNE 0.00138 0.42731 31.2195
41 2VE3 REA 0.003976 0.42481 34.6341
42 5XJN 88L 0.0003349 0.47916 36.0976
43 4OQR 2UO 0.00481 0.42333 36.0976
44 5GWE GWM 0.005898 0.41398 36.5432
45 2WM4 VGJ 0.0004786 0.47929 37.8049
46 3MDV CL6 0.005492 0.44754 37.8049
47 2WH8 II2 0.001969 0.43665 39.2683
48 5IBE 69M 0.01036 0.43763 41.6667
Pocket No.: 2; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4j6c.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 4j6c.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YKD CMP 0.01903 0.40049 2.26131
2 4DOL PLM 0.01351 0.40787 9.67742
3 5B4B LP5 0.02195 0.41251 12.0968
4 3EKK GS2 0.02355 0.41767 12.3779
5 3QUZ QUV 0.02977 0.42422 16.1826
6 2XFH CL6 0.002812 0.45722 36.0976
7 2X5W K2B 0.003259 0.45093 38.7805
Pocket No.: 4; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found: 24
This union binding pocket(no: 4) in the query (biounit: 4j6c.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IV2 2MD 0.03617 0.40741 1.46341
2 3LDW ZOL 0.04273 0.40349 2.27273
3 3SP6 IL2 0.0254 0.40018 2.45614
4 5ECP JAA 0.03756 0.41541 2.69058
5 5NTW 98N 0.03443 0.40743 3.11284
6 5A5W GUO 0.03696 0.41491 3.55731
7 1ZCB GDP 0.03236 0.4025 3.59116
8 5UWA 8ND 0.04132 0.40198 3.94089
9 2PYW ADP 0.02131 0.40583 4.39024
10 3R1V AZB 0.03143 0.40317 5.51181
11 4WVO 3UZ 0.02773 0.40876 6.07735
12 2AIB ERG 0.03525 0.4019 6.12245
13 2A1L PCW 0.0496 0.41034 6.2963
14 5CFQ 1SY 0.01806 0.42483 6.95187
15 2YAK OSV 0.0347 0.40606 7.01754
16 4Y0X ADP 0.01786 0.40221 7.73333
17 3G08 FEE 0.03784 0.42375 8.42105
18 5APJ 76E 0.04384 0.40059 9.02256
19 4WPF 3SN 0.03085 0.4036 9.4697
20 4S1B 2BA 0.02457 0.40585 11.7117
21 3JRS A8S 0.01953 0.40421 12.5
22 4UHL VFV 0.02278 0.40434 20
23 4EES FMN 0.01836 0.40917 21.7391
24 4L77 CNL 0.01196 0.40122 33.9196
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