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Receptor
PDB id Resolution Class Description Source Keywords
2XFH 1.9 Å EC: 1.14.13.154 STRUCTURE OF CYTOCHROME P450 ERYK COCRYSTALLIZED WITH INHIBITOR CLOTRIMAZOLE. SACCHAROPOLYSPORA ERYTHRAEA MONOXYGENASE ERYTHROMYCIN A BIOSYNTHESIS OXIDOREDUCTASE
Ref.: AZOLE DRUGS TRAP CYTOCHROME P450 ERYK IN ALTERNATIV CONFORMATIONAL STATES. BIOCHEMISTRY V. 49 9199 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL6 A:1413;
A:1414;
Valid;
Valid;
none;
none;
Kd < 0.01 uM
344.837 C22 H17 Cl N2 c1ccc...
DMS A:1415;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
HEM A:1412;
Part of Protein;
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
2XFH 1.9 Å EC: 1.14.13.154 STRUCTURE OF CYTOCHROME P450 ERYK COCRYSTALLIZED WITH INHIBITOR CLOTRIMAZOLE. SACCHAROPOLYSPORA ERYTHRAEA MONOXYGENASE ERYTHROMYCIN A BIOSYNTHESIS OXIDOREDUCTASE
Ref.: AZOLE DRUGS TRAP CYTOCHROME P450 ERYK IN ALTERNATIV CONFORMATIONAL STATES. BIOCHEMISTRY V. 49 9199 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JJO Kd = 3.5 uM EY5 C36 H65 N O12 CC[C@@H]1[....
2 2JJP Kd = 1.12 uM KLN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
3 2XFH Kd < 0.01 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
4 3ZKP Kd = 14 uM ERB C37 H67 N O12 CC[C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JJO Kd = 3.5 uM EY5 C36 H65 N O12 CC[C@@H]1[....
2 2JJP Kd = 1.12 uM KLN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
3 2XFH Kd < 0.01 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
4 3ZKP Kd = 14 uM ERB C37 H67 N O12 CC[C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JJO Kd = 3.5 uM EY5 C36 H65 N O12 CC[C@@H]1[....
2 2JJP Kd = 1.12 uM KLN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
3 2XFH Kd < 0.01 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
4 3ZKP Kd = 14 uM ERB C37 H67 N O12 CC[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CL6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CL6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XFH; Ligand: CL6; Similar sites found with APoc: 126
This union binding pocket(no: 1) in the query (biounit: 2xfh.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 4RJD TFP None
3 4WG0 CHD None
4 1ZED PNP 1.70316
5 2JC9 ADN 1.70316
6 5OLK DTP 1.94647
7 6BR9 PGV 2.22841
8 5FQK 6NT 2.23048
9 3O01 DXC 2.27273
10 4ARE FLC 2.43309
11 4MNS 2AX 2.51572
12 3SQP 3J8 2.6764
13 1N8V BDD 2.67857
14 1NXJ TLA 2.73224
15 1R6N 434 2.8436
16 2GWH PCI 3.02013
17 1A5V Y3 3.16456
18 6BR8 PGV 3.1746
19 1YKD CMP 3.26633
20 1LT3 GAL BGC 3.33333
21 4R29 SAM 3.57143
22 3ZQE DXC 3.60656
23 5CHR 4NC 3.64964
24 4WGF HX2 3.90244
25 5FH7 5XL 4.03226
26 1QKQ MAN 4.22535
27 3X01 AMP 4.58015
28 3ETG GTP 4.62287
29 2OZ5 7XY 4.72973
30 5OSW DIU 4.86618
31 3FIU POP 5.22088
32 4B16 NAG 5.26316
33 4RHP PEF 5.53191
34 3BJC WAN 5.59611
35 5C1M OLC 5.6
36 5C1M CLR 5.6
37 2GBB CIT 5.76923
38 5LX9 OLB 5.86319
39 5V3Y 5V8 6.29371
40 3K0T BGC 6.29371
41 5AZC PGT 6.33333
42 5Y02 HBX 6.54206
43 5Y02 MXN 6.54206
44 3HYW DCQ 6.56934
45 1AUA BOG 6.75676
46 5W7B MYR 6.81265
47 4V1F BQ1 6.97674
48 2YLD CMO 7.08661
49 6D5V FVY 7.18563
50 6D5H FV7 7.18563
51 6D5L FW7 7.18563
52 6D5J FV4 7.18563
53 1ZPD CIT 7.29927
54 6CS9 PIO 7.31707
55 6FEA HCA 7.9646
56 5C9J DAO 8.08081
57 2D5X L35 8.21918
58 1NU4 MLA 8.24742
59 4I90 CHT 8.58086
60 5MWE TCE 8.64198
61 5M37 9SZ 8.69565
62 5M36 9SZ 8.73362
63 4DS8 A8S 9.09091
64 1U25 IHS 9.19881
65 3N7S 3N7 9.375
66 3TL1 JRO 9.43396
67 3P9T TCL 10.0457
68 2HI4 BHF 10.219
69 4OGQ 1O2 10.3448
70 2FDW D3G 10.7056
71 4MGA 27L 11.3725
72 5I8F ML1 11.5152
73 4NKW PLO 11.9221
74 5E58 CPZ 12.1655
75 1N6B DMZ 12.1655
76 6M7X JD7 12.8099
77 3WFD AXO 14.3836
78 5K7K 6RJ 14.8418
79 3N9Y CLR 14.9123
80 3T3Z 9PL 15.3285
81 4ZE0 VOR 15.5718
82 5JWP AKG 16.1932
83 3P3N AKG 16.3324
84 2XUM OGA 16.3324
85 3UA1 08Y 17.5182
86 3TIK JKF 18.0049
87 6CR2 LFV 18.0049
88 1H2M OGA 19.2308
89 4XRZ SI6 20.438
90 2NNJ 225 20.6813
91 4RQL SNE 20.9246
92 2Y69 CHD 22.2222
93 1ZOA 140 22.871
94 1H2K OGA 24.3902
95 5W97 CHD 24.7059
96 5Z84 CHD 24.7059
97 5ZCO CHD 24.7059
98 5Z84 PGV 24.7059
99 2DYR PGV 24.7059
100 2DYS PGV 24.7059
101 5ZCO PGV 24.7059
102 2Z3U CRR 32.1168
103 4ZGM 32M 32.2581
104 3LXI CAM 32.3601
105 5D3U TRP 34.0633
106 4J6C STR 36.0976
107 4JX1 CAH 36.7397
108 6GK6 MYR 36.983
109 2X5W K2B 37.9562
110 1Q5D EPB 39.1727
111 2WH8 II2 39.2252
112 3R9C ECL 39.4161
113 5IBE 69M 39.6465
114 6BLD DXJ 40.3893
115 4OQR 2UO 40.8759
116 4UBS DIF 42.7481
117 2WM4 VGJ 44.0389
118 4B7S QLE 44.5255
119 5XJN 88L 44.5255
120 5GWE GWM 45.1852
121 5IKI A9H 45.3659
122 3WVS RRM 47.1322
123 3A51 VDY 47.2019
124 5L92 MLA 47.561
125 5L92 C0R 47.561
126 1Z8O DEB 48.2673
Pocket No.: 2; Query (leader) PDB : 2XFH; Ligand: CL6; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 2xfh.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4V3I ASP LEU THR ARG PRO 2.33463
2 4MA6 28E 5.09554
3 2HFK E4H 6.26959
4 1Q6I FK5 12.9464
5 3NA0 2DC 16.1765
6 4UHL VFV 18.7348
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