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
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: 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 Ligands (3D)
Ligand no: 1; Ligand: STR; Similar ligands found: 103
No: Ligand Similarity coefficient
1 DHT 0.9621
2 PDN 0.9596
3 HCY 0.9594
4 AOM 0.9540
5 5SD 0.9519
6 AND 0.9513
7 AOX 0.9499
8 AS4 0.9488
9 ANB 0.9467
10 TUA 0.9445
11 ZK5 0.9409
12 AOI 0.9399
13 BDT 0.9382
14 6VW 0.9353
15 ANO 0.9331
16 TUV 0.9321
17 DEX 0.9283
18 R18 0.9248
19 ESR 0.9225
20 NQ8 0.9195
21 AON 0.9178
22 17M 0.9168
23 EST 0.9155
24 NDR 0.9144
25 30Q 0.9057
26 CUE 0.9047
27 EQU 0.9045
28 AO 0.9032
29 801 0.8989
30 120 0.8988
31 CR4 0.8983
32 MBT 0.8980
33 BMZ 0.8962
34 J3Z 0.8941
35 SAU 0.8928
36 124 0.8923
37 ESZ 0.8905
38 NOG 0.8868
39 17H 0.8867
40 FIT 0.8866
41 GEN 0.8859
42 802 0.8841
43 ESL 0.8838
44 1N7 0.8830
45 END 0.8825
46 1DR 0.8812
47 EES 0.8794
48 ECS 0.8782
49 789 0.8780
50 18E 0.8776
51 272 0.8771
52 BBP 0.8764
53 397 0.8751
54 797 0.8749
55 A05 0.8745
56 SDN 0.8741
57 BER 0.8741
58 AQN 0.8736
59 609 0.8707
60 122 0.8704
61 A63 0.8683
62 BRZ 0.8681
63 3WF 0.8681
64 6ZE 0.8668
65 1UR 0.8666
66 5OR 0.8663
67 517 0.8658
68 97K 0.8654
69 27F 0.8653
70 79X 0.8644
71 TUS 0.8640
72 Q0K 0.8638
73 KMP 0.8636
74 907 0.8631
75 1UT 0.8631
76 08C 0.8630
77 334 0.8628
78 20D 0.8627
79 1V0 0.8625
80 A64 0.8625
81 SLX 0.8625
82 1UZ 0.8621
83 ADL 0.8615
84 BRY 0.8613
85 47X 0.8607
86 ESM 0.8607
87 29F 0.8601
88 IXM 0.8598
89 WG8 0.8591
90 DX7 0.8576
91 SNL 0.8569
92 6BK 0.8561
93 7EL 0.8561
94 CA4 0.8560
95 123 0.8552
96 2V4 0.8545
97 7G0 0.8539
98 RHN 0.8539
99 6WL 0.8538
100 1V1 0.8527
101 SZ5 0.8526
102 OAL 0.8518
103 7G2 0.8516
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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