Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NQ8 A:502;
B:502;
 Valid;
Valid;
 none;
none;
 Kd = 20 nM
274.441 C19 H30 O C[C@@...
CL A:503;
B:503;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
HEM A:501;
B:501;
 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: NQ8; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 NQ8 1 1
2 DHT 0.552239 0.741935
3 BDT 0.552239 0.741935
4 5SD 0.552239 0.821429
5 ANO 0.552239 0.821429
6 CI2 0.550725 0.821429
7 3KL 0.4875 0.685714
Similar Ligands (3D)
Ligand no: 1; Ligand: NQ8; Similar ligands found: 104
No: Ligand Similarity coefficient
1 ANB 0.9806
2 TES 0.9794
3 ASD 0.9778
4 AND 0.9744
5 AOM 0.9738
6 AOX 0.9723
7 FFA 0.9720
8 AON 0.9709
9 AOI 0.9700
10 6VW 0.9611
11 ESR 0.9519
12 EST 0.9341
13 R18 0.9281
14 STR 0.9195
15 EQU 0.9191
16 J3Z 0.9124
17 17M 0.9068
18 PLO 0.9063
19 NDR 0.9023
20 1DR 0.8982
21 X2M 0.8975
22 PIQ 0.8974
23 0FR 0.8972
24 ESZ 0.8968
25 39Z 0.8964
26 CX6 0.8958
27 EES 0.8954
28 XYP XYP 0.8926
29 CUE 0.8923
30 H4B 0.8907
31 ECS 0.8905
32 M3F 0.8898
33 NOG 0.8881
34 IXM 0.8856
35 0OK 0.8856
36 WLH 0.8845
37 PRL 0.8834
38 ESL 0.8829
39 VUP 0.8824
40 0UL 0.8823
41 ZSP 0.8817
42 E6Q 0.8817
43 9CE 0.8816
44 6FB 0.8816
45 DX2 0.8812
46 0NJ 0.8807
47 K7H 0.8784
48 17H 0.8780
49 ADL 0.8779
50 1FL 0.8776
51 HNT 0.8765
52 0SY 0.8765
53 YZ9 0.8762
54 1V1 0.8760
55 1CA 0.8752
56 BRY 0.8750
57 AP6 0.8749
58 DFL 0.8744
59 A73 0.8740
60 2GQ 0.8740
61 OLU 0.8739
62 XYS XYS 0.8738
63 20D 0.8738
64 FT2 0.8734
65 GEN 0.8731
66 5V7 0.8731
67 RSV 0.8722
68 SDN 0.8719
69 Z21 0.8715
70 NEO 0.8698
71 NDD 0.8695
72 WV7 0.8692
73 4ZF 0.8690
74 HBI 0.8674
75 5XL 0.8672
76 CHQ 0.8670
77 5SJ 0.8656
78 BIH 0.8656
79 2WU 0.8653
80 1WO 0.8652
81 BIO 0.8647
82 AD3 0.8646
83 6DQ 0.8641
84 1YL 0.8640
85 0LA 0.8636
86 0DF 0.8626
87 5OR 0.8624
88 5AD 0.8613
89 1V4 0.8608
90 5VU 0.8602
91 RDT 0.8601
92 XYS XYP 0.8601
93 EAE 0.8598
94 F40 0.8594
95 7G2 0.8594
96 ESM 0.8590
97 OTA 0.8567
98 NPX 0.8556
99 RHN 0.8556
100 9KZ 0.8546
101 GAL FUC 0.8541
102 2J1 0.8536
103 C0R 0.8528
104 2QV 0.8505
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
APoc FAQ
Feedback