-->
Receptor
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
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...
K B:504;
A:505;
Invalid;
Invalid;
none;
none;
submit data
39.098 K [K+]
STR A:501;
B:503;
Valid;
Valid;
none;
none;
submit data
314.462 C21 H30 O2 CC(=O...
FMT A:504;
B:505;
B:507;
B:506;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
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 318 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 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[....
50% Homology Family (46)
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 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: STR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 STR 1 1
2 1CA 0.732394 0.775
3 FFA 0.619718 0.833333
4 TES 0.619718 0.833333
5 3G6 0.618421 0.861111
6 TH2 0.554217 0.775
7 K2B 0.542169 0.852941
8 DL4 0.54023 0.794872
9 ASD 0.520548 1
10 PLO 0.433735 0.857143
11 CI2 0.419753 0.870968
12 C0R 0.411111 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 4j6c.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1IDA 0PO None
2 3ETG GWD 1.21951
3 3E8T UQ8 1.36364
4 3FU7 3DM 1.46341
5 5F1R 42O 1.68776
6 1EWF PC1 1.70732
7 3AGC RCC 1.81159
8 4BNU 9KQ 2.23048
9 3B9Z CO2 2.31959
10 4O1Z MXM 2.68293
11 2YIV YIV 2.68293
12 4OB6 S2T 3.22581
13 5LGD PLM 3.35196
14 4W97 UCA 3.5
15 3ROE THM 3.77358
16 2E3N 6CM 3.92157
17 6BR8 PGV 3.96825
18 5W7B MYR 4.63415
19 1RQ5 CTT 4.87805
20 2OBD PCW 5.12195
21 3T6E MQ9 5.26316
22 1N4H REA 5.40541
23 5N18 8HZ 5.50459
24 2EVL GAL SPH EIC 6.2201
25 2R4J FAD 6.38723
26 2R4J 13P 6.38723
27 4F4S EFO 6.57895
28 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
29 5GRM 1SY 7.14286
30 2J8C U10 7.30769
31 3RUG DB6 7.94702
32 5NI5 8YB 8.33333
33 3WDM ADN 8.42912
34 6ESN BWE 8.98876
35 3KXC PLM 9.27835
36 3CXH SMA 9.58904
37 4DOL PLM 9.67742
38 4NB5 2JT 14.6199
39 3QUZ QUV 16.1826
40 2WCJ M21 16.3121
41 6CR2 LFV 16.8293
42 4NKW PLO 17.3171
43 5Z84 CHD 18.8235
44 2IDO TMP 19.2771
45 4XRZ SI6 19.5122
46 5E58 CPZ 19.8783
47 3MZS HC9 20.4878
48 3NA0 2DC 20.4878
49 3N9Y CLR 20.4878
50 1N6B DMZ 20.7317
51 5K7K 6RJ 21.2195
52 1ZOA 140 21.9512
53 2HI4 BHF 22.1951
54 2P3B 3TL 22.2222
55 2FDW D3G 23.1707
56 3T3Z 9PL 26.5854
57 1RE9 DSO 29.0244
58 4JX1 CAH 29.5122
59 3LXI CAM 29.7561
60 4RQL SNE 31.2195
61 2VE3 REA 34.6341
62 5NCB JZ3 34.9633
63 6BLD DXJ 35.122
64 2XFH CL6 36.0976
65 4OQR 2UO 36.0976
66 2WM4 VGJ 37.8049
67 3MDV CL6 37.8049
68 5L92 C0R 38.0488
69 5L92 MLA 38.0488
70 6G5Q EMZ 38.3459
71 2X5W K2B 38.7805
72 3R9C ECL 38.7805
73 2WH8 II2 39.2683
74 5IBE 69M 41.6667
75 3ABA FLI 42.928
Pocket No.: 2; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 4j6c.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3H5N ATP 1.41643
2 2IV2 2MD 1.46341
3 4A0S NAP 1.95122
4 1YKD CMP 2.26131
5 3LDW ZOL 2.27273
6 2Z7I 742 2.64706
7 4EU7 COA 2.68293
8 5ECP JAA 2.69058
9 6C0T EE4 2.88184
10 1UNB AKG 2.89389
11 5NTW 98N 3.11284
12 5A5W GUO 3.55731
13 1ZCB GDP 3.59116
14 5UWA 8ND 3.94089
15 6BR8 6OU 3.96825
16 5C9J DAO 4.0404
17 1UWK URO 4.14634
18 1UWK NAD 4.14634
19 3KC1 2T6 4.1543
20 2PYW ADP 4.39024
21 3SFI 3SF 4.66102
22 3R1V AZB 5.51181
23 3GZ9 D32 5.57621
24 4WVO 3UZ 6.07735
25 2AIB ERG 6.12245
26 2A1L PCW 6.2963
27 5CFQ 1SY 6.95187
28 2YAK OSV 7.01754
29 4XU6 TDA 7.14286
30 4Y0X ADP 7.73333
31 3G08 FEE 8.42105
32 4WPF 3SN 9.4697
33 6DEF GCP 11.509
34 4S1B 2BA 11.7117
35 5B4B LP5 12.0968
36 3JRS A8S 12.5
37 4UHL VFV 20
38 6BYM HC3 20.197
39 4EES FMN 21.7391
40 6CQF F97 22.2222
Pocket No.: 3; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 4j6c.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5O4J 9KH 2.91971
2 5O4J SAH 2.91971
3 3EKK GS2 12.3779
Pocket No.: 4; Query (leader) PDB : 4J6C; Ligand: STR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4j6c.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback