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
6TO2 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CYP154C5 FROM NOCARDIA FARCINICA IN COM 5ALPHA-ANDROSTAN-3-ONE NOCARDIA FARCINICA IFM 10152 CYTOCHROME P450 STEROID HYDROXYLATING MONOOXYGENASE STEROIBINDING OXIDOREDUCTASE-SUBSTRATE COMPLEX OXIDOREDUCTASE
Ref.: CYP154C5 REGIOSELECTIVITY IN STEROID HYDROXYLATION BY SUBSTRATE MODIFICATIONS AND PROTEIN ENGINEERING. CHEMBIOCHEM 2020
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 6TO2 Kd = 20 nM NQ8 C19 H30 O C[C@@]12CC....
2 4J6C - STR C21 H30 O2 CC(=O)[C@H....
3 4JBT - ASD C19 H26 O2 C[C@]12CCC....
4 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
5 4J6D - TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 6TO2 Kd = 20 nM NQ8 C19 H30 O C[C@@]12CC....
2 4J6C - STR C21 H30 O2 CC(=O)[C@H....
3 4JBT - ASD C19 H26 O2 C[C@]12CCC....
4 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
5 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 14 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 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
6 4OQR Kd = 29.3 uM 2UO C23 H34 O5 CC[C@H](C)....
7 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
8 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
9 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
13 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
14 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
15 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
16 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
17 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
18 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
19 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
20 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
21 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
22 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
23 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
24 6ZI7 - QR8 C20 H36 O6 C[C@H]1C[C....
25 6ZHZ - QR8 C20 H36 O6 C[C@H]1C[C....
26 6ZI3 - DEB C21 H38 O6 CC[C@@H]1[....
27 6M4P - F4O C40 H53 N O14 Cc1c2c(c3c....
28 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
29 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
30 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
31 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
32 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
33 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
34 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
35 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
36 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
37 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
38 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
39 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
40 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
41 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
42 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
43 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
44 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
45 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
46 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
47 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
48 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
49 6TO2 Kd = 20 nM NQ8 C19 H30 O C[C@@]12CC....
50 4J6C - STR C21 H30 O2 CC(=O)[C@H....
51 4JBT - ASD C19 H26 O2 C[C@]12CCC....
52 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
53 4J6D - TES C19 H28 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PLO 1 1
2 CLR 0.529412 0.864865
3 HC9 0.529412 0.868421
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 Ligands (3D)
Ligand no: 1; Ligand: PLO; Similar ligands found: 67
No: Ligand Similarity coefficient
1 1CA 0.9790
2 CI2 0.9694
3 C0R 0.9632
4 DHT 0.9574
5 TES 0.9572
6 PDN 0.9537
7 AOM 0.9527
8 HCY 0.9503
9 TUA 0.9502
10 BDT 0.9489
11 5SD 0.9458
12 ASD 0.9457
13 AOI 0.9411
14 AOX 0.9406
15 ANB 0.9400
16 AS4 0.9399
17 ANO 0.9380
18 ZK5 0.9341
19 3G6 0.9333
20 6VW 0.9298
21 DEX 0.9179
22 R18 0.9170
23 TUV 0.9138
24 FFA 0.9133
25 ESR 0.9105
26 EST 0.9065
27 NQ8 0.9063
28 NDR 0.9062
29 EQU 0.9054
30 AON 0.9041
31 17M 0.9014
32 30Q 0.8985
33 MBT 0.8961
34 1N7 0.8934
35 801 0.8880
36 FIT 0.8879
37 120 0.8877
38 CUE 0.8868
39 J3Z 0.8864
40 AO 0.8860
41 124 0.8858
42 BMZ 0.8837
43 SAU 0.8830
44 CR4 0.8819
45 17H 0.8801
46 1DR 0.8785
47 NOG 0.8756
48 SDN 0.8756
49 GEN 0.8743
50 802 0.8703
51 27F 0.8659
52 AQN 0.8649
53 ECS 0.8641
54 122 0.8639
55 ESZ 0.8632
56 397 0.8627
57 BER 0.8622
58 SLX 0.8616
59 1UR 0.8613
60 79X 0.8607
61 609 0.8601
62 29F 0.8596
63 A64 0.8595
64 EES 0.8581
65 907 0.8573
66 334 0.8570
67 SNL 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6TO2; Ligand: NQ8; 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: 6to2.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6TO2; Ligand: NQ8; 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: 6to2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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