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 352 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 311 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 10 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4j6c.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; 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: 2) in the query (biounit: 4j6c.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; 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: 3) in the query (biounit: 4j6c.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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
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