Receptor
PDB id Resolution Class Description Source Keywords
4JBT 2.2 Å EC: 1.-.-.- THE 2.2 A CRYSTAL STRUCTURE OF CYP154C5 FROM NOCARDIA FARCIN COMPLEX WITH ANDROSTENEDIONE 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
K B:504;
A:505;
B:505;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
FMT A:504;
B:507;
B:506;
B:508;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
MG A:503;
B:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ASD B:502;
A:501;
Valid;
Valid;
none;
none;
submit data
286.409 C19 H26 O2 C[C@]...
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: ASD; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ASD 1 1
2 TES 0.542857 0.833333
3 FFA 0.542857 0.833333
4 STR 0.520548 1
5 ANB 0.507042 1
6 1CA 0.487179 0.775
7 3G6 0.487179 0.861111
8 K2B 0.457831 0.852941
9 TH2 0.452381 0.775
10 DL4 0.426966 0.794872
11 AND 0.413333 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: ASD; Similar ligands found: 132
No: Ligand Similarity coefficient
1 AOM 0.9975
2 5SD 0.9967
3 AOX 0.9950
4 DHT 0.9936
5 AOI 0.9896
6 ANO 0.9851
7 AON 0.9791
8 BDT 0.9789
9 NQ8 0.9778
10 6VW 0.9711
11 ESR 0.9688
12 R18 0.9543
13 EST 0.9528
14 PLO 0.9457
15 EQU 0.9426
16 CI2 0.9407
17 J3Z 0.9398
18 17M 0.9311
19 NDR 0.9304
20 ESZ 0.9164
21 CUE 0.9154
22 ECS 0.9099
23 ESL 0.9096
24 17H 0.9094
25 C0R 0.9091
26 NOG 0.9088
27 1DR 0.8957
28 HCY 0.8955
29 CX6 0.8955
30 AS4 0.8942
31 GEN 0.8940
32 PDN 0.8938
33 3WF 0.8909
34 PIQ 0.8906
35 397 0.8884
36 1N7 0.8876
37 120 0.8859
38 XYP XYP 0.8857
39 IXM 0.8857
40 K7H 0.8853
41 272 0.8853
42 EES 0.8852
43 DX2 0.8849
44 39Z 0.8846
45 ZK5 0.8837
46 801 0.8836
47 SDN 0.8831
48 X2M 0.8827
49 1FL 0.8807
50 18E 0.8806
51 TUA 0.8806
52 7G0 0.8802
53 LFN 0.8801
54 ESM 0.8800
55 AP6 0.8797
56 YZ9 0.8793
57 PRL 0.8792
58 8SK 0.8789
59 0UL 0.8786
60 9CE 0.8775
61 E6Q 0.8775
62 M3F 0.8772
63 0FR 0.8766
64 ADL 0.8751
65 NDD 0.8748
66 1V4 0.8744
67 4CN 0.8740
68 WLH 0.8739
69 ZSP 0.8737
70 6BK 0.8732
71 789 0.8732
72 NRA 0.8729
73 RSV 0.8729
74 DEX 0.8726
75 124 0.8723
76 XYS XYS 0.8722
77 H4B 0.8720
78 Z94 0.8720
79 DX7 0.8715
80 MBT 0.8713
81 HNT 0.8711
82 XYS XYP 0.8710
83 EED 0.8704
84 LUM 0.8703
85 VUP 0.8702
86 79X 0.8696
87 6FB 0.8690
88 2WU 0.8689
89 HH6 0.8689
90 CR4 0.8687
91 5XL 0.8668
92 QNM 0.8668
93 WG8 0.8666
94 S98 0.8660
95 JOB 0.8657
96 RHN 0.8652
97 BMZ 0.8649
98 1HP 0.8645
99 FT2 0.8644
100 TUV 0.8644
101 WV7 0.8637
102 6DQ 0.8633
103 0DF 0.8629
104 6QT 0.8624
105 IQZ 0.8620
106 20D 0.8614
107 BIO 0.8612
108 1V8 0.8611
109 5OR 0.8611
110 Z21 0.8605
111 V13 0.8598
112 1WO 0.8598
113 YE6 0.8595
114 0LA 0.8592
115 5E5 0.8592
116 16G 0.8588
117 BIH 0.8586
118 CHQ 0.8583
119 Q0K 0.8583
120 AQN 0.8579
121 5AD 0.8576
122 9KZ 0.8575
123 F40 0.8567
124 WS7 0.8566
125 II4 0.8557
126 9OF 0.8542
127 5VU 0.8534
128 7G2 0.8533
129 HRM 0.8528
130 HBI 0.8522
131 3F4 0.8518
132 5ER 0.8513
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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