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Receptor
PDB id Resolution Class Description Source Keywords
3MDV 2.4 Å EC: 1.14.13.98 CLOTRIMAZOLE COMPLEX OF CYTOCHROME P450 46A1 HOMO SAPIENS CYP46A1 P450 46A1 P450 CLOTRIMAZOLE MONOOXYGENASE METABENZYME OXIDOREDUCTASE HEME CHOLESTEROL METABOLISM ENDOPRETICULUM IRON LIPID METABOLISM MEMBRANE METAL-BINDINGMICROSOME NADP STEROID METABOLISM TRANSMEMBRANE
Ref.: STRUCTURAL BASIS OF DRUG BINDING TO CYP46A1, AN ENZ CONTROLS CHOLESTEROL TURNOVER IN THE BRAIN. J.BIOL.CHEM. V. 285 31783 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL6 A:506;
B:506;
Valid;
Valid;
none;
none;
Kd = 4 nM
344.837 C22 H17 Cl N2 c1ccc...
HEM A:505;
B:505;
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
3MDV 2.4 Å EC: 1.14.13.98 CLOTRIMAZOLE COMPLEX OF CYTOCHROME P450 46A1 HOMO SAPIENS CYP46A1 P450 46A1 P450 CLOTRIMAZOLE MONOOXYGENASE METABENZYME OXIDOREDUCTASE HEME CHOLESTEROL METABOLISM ENDOPRETICULUM IRON LIPID METABOLISM MEMBRANE METAL-BINDINGMICROSOME NADP STEROID METABOLISM TRANSMEMBRANE
Ref.: STRUCTURAL BASIS OF DRUG BINDING TO CYP46A1, AN ENZ CONTROLS CHOLESTEROL TURNOVER IN THE BRAIN. J.BIOL.CHEM. V. 285 31783 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MDM - FJZ C15 H24 N4 S c1c([nH]cn....
2 4ENH Ki = 1.7 uM FVX C15 H21 F3 N2 O2 COCCCC/C(=....
3 2Q9F Kd = 7 nM C3S C27 H46 O4 S CC(C)CCC[C....
4 4FIA Kd = 2.9 uM 0U9 C18 H14 F4 N2 O4 S C[C@@](CS(....
5 4J14 Kd = 30 nM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
6 3MDV Kd = 4 nM CL6 C22 H17 Cl N2 c1ccc(cc1)....
7 3MDT Kd = 5 nM VOR C16 H14 F3 N5 O C[C@@H](c1....
8 3MDR - GJZ C9 H11 N c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MDM - FJZ C15 H24 N4 S c1c([nH]cn....
2 4ENH Ki = 1.7 uM FVX C15 H21 F3 N2 O2 COCCCC/C(=....
3 2Q9F Kd = 7 nM C3S C27 H46 O4 S CC(C)CCC[C....
4 4FIA Kd = 2.9 uM 0U9 C18 H14 F4 N2 O4 S C[C@@](CS(....
5 4J14 Kd = 30 nM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
6 3MDV Kd = 4 nM CL6 C22 H17 Cl N2 c1ccc(cc1)....
7 3MDT Kd = 5 nM VOR C16 H14 F3 N5 O C[C@@H](c1....
8 3MDR - GJZ C9 H11 N c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MDM - FJZ C15 H24 N4 S c1c([nH]cn....
2 4ENH Ki = 1.7 uM FVX C15 H21 F3 N2 O2 COCCCC/C(=....
3 2Q9F Kd = 7 nM C3S C27 H46 O4 S CC(C)CCC[C....
4 4FIA Kd = 2.9 uM 0U9 C18 H14 F4 N2 O4 S C[C@@](CS(....
5 4J14 Kd = 30 nM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
6 3MDV Kd = 4 nM CL6 C22 H17 Cl N2 c1ccc(cc1)....
7 3MDT Kd = 5 nM VOR C16 H14 F3 N5 O C[C@@H](c1....
8 3MDR - GJZ C9 H11 N c1ccc(cc1)....
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 : 3MDV; Ligand: CL6; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 3mdv.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 3VPD BUA 1.42349
2 5OLK DTP 1.62791
3 5W3Y ACO 1.70455
4 4RGA 3PV 1.78117
5 5CQG 55C 1.97368
6 2XQ0 BES 1.97368
7 3ZPG 5GP 2.09424
8 2ALG DAO 2.17391
9 4U8P UDP 2.19298
10 2R8Q IBM 2.22841
11 1S20 TLA 2.35294
12 4XNV BUR 2.3753
13 4WGF HX2 2.43902
14 5LX9 OLB 2.46479
15 1PFK ADP 2.5
16 6DAW ARG 2.63158
17 1UOU CMU 2.63158
18 2UW1 GVM 2.66272
19 4M3P HCS 2.70936
20 3EHH ADP 2.75229
21 1ZPD CIT 2.85088
22 1YAA MAE 2.91262
23 4FUS CBI 3.07018
24 4KCT PYR 3.07018
25 3AQT RCO 3.26531
26 3O75 F1X 3.30882
27 3HYW DCQ 3.48837
28 3GP3 SEP 3.50195
29 4QBK 3NZ 3.60825
30 6MDE MEV 3.63036
31 3STD MQ0 3.63636
32 5OSW DIU 3.72807
33 6BSX E7S 3.93258
34 3K60 ADP 4.03587
35 4D52 GIV 4.12698
36 4D52 GXL 4.12698
37 2X1L MET 4.16667
38 2DC1 CIT 4.23729
39 5M37 9SZ 4.34783
40 4RKK GLC GLC GLC GLC GLC GLC 4.38596
41 3I27 SID 4.42708
42 6CGN DA 4.60526
43 1Q8A HCS 4.60526
44 3BOF HCS 4.60526
45 2UXI G50 4.7619
46 6BVI EC4 4.79042
47 3G0I VPR 4.82234
48 4OAR 2S0 5.03876
49 2OZ5 7XY 5.06757
50 5XSJ XYP 5.40541
51 6BR9 PGV 6.12813
52 2AF6 FAD 6.20155
53 3SAO NKN 6.25
54 4OVZ P85 6.32911
55 4Q9M 2ZW 6.50407
56 4D1J DGJ 6.79825
57 5ZZO FLC 6.96517
58 1RV1 IMZ 7.05882
59 1R6N 434 7.109
60 2MJP ANP 7.25389
61 1T0S BML 7.27273
62 3KP6 SAL 7.28477
63 5W3X ACO 7.5
64 1VJ7 GPX 7.67544
65 3H9A PPY 7.81893
66 5URY PAM 8.21918
67 6BR8 PGV 8.33333
68 4R29 SAM 8.48214
69 5X20 AOT 8.65385
70 5XKR BZE 8.80503
71 4UYF 73B 9.09091
72 3WFD AXO 9.58904
73 5YAS FAC 9.72763
74 1FTH A3P 11.4754
75 1MID LAP 12.0879
76 3KPE TM3 12.8205
77 3PMA SCR 13.7931
78 2WM4 VGJ 15.4023
79 4JX1 CAH 15.9036
80 4OGQ 1O2 16.2162
81 4OQR 2UO 16.2281
82 2D09 FLV 16.9533
83 3KO0 TFP 17.8218
84 2Z3U CRR 17.8824
85 6F8A HIS 18
86 5XJN 88L 18.022
87 2WH8 II2 18.4019
88 3A51 VDY 18.7348
89 3RET SAL 18.8119
90 3RET PYR 18.8119
91 6GK6 MYR 19.2214
92 5Z84 CHD 19.5652
93 5ZCO CHD 19.5652
94 4XRZ SI6 20.1754
95 3WVS RRM 20.1995
96 5GWE GWM 20.2469
97 4B7S QLE 20.4128
98 3LXI CAM 20.4276
99 5L92 MLA 20.4878
100 3R9C ECL 20.8134
101 1Z8O DEB 21.2871
102 3P3Z P3Z 21.3942
103 3EYK EYK 21.5116
104 2YOO K2B 21.6216
105 3W9R A8S 22.2222
106 6BLD DXJ 22.673
107 2CI0 1CM 24.5614
108 5D3U TRP 29.5082
109 4L77 CNL 31.1558
110 4C0C WVH 34.2105
111 3TIK JKF 35.022
112 6M7X JD7 35.9504
113 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 37.1429
114 4J6C STR 37.8049
115 3N9Y CLR 38.1579
116 5TZ1 VT1 38.1579
117 3NA0 2DC 38.3772
118 4ZE0 VOR 39.2544
119 4UHL VFV 39.6861
120 6CR2 LFV 40.3509
121 2HI4 BHF 40.5702
122 4UBS DIF 41.2214
123 2NNJ 225 41.4474
124 5E58 CPZ 41.4474
125 1N6B DMZ 41.886
126 4RQL SNE 42.1053
127 2VE3 REA 42.3423
128 3T3Z 9PL 42.5439
129 1ZOA 140 42.7632
130 6AYB KKK 42.9825
131 4NKW PLO 44.5175
132 2FDW D3G 45.3947
133 3UA1 08Y 47.1491
Pocket No.: 2; Query (leader) PDB : 3MDV; Ligand: CL6; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 3mdv.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1QY1 PRZ 1.14943
2 2C91 TLA 1.47929
3 3F3E LEU 1.75439
4 4U5I BXP 2.23325
5 2XXP DSL 2.26131
6 5W8Q BU4 2.5641
7 3RMK BML 2.63158
8 1PZO CBT 2.6616
9 6AM8 PLT 2.77778
10 2Z3Y F2N 3.07018
11 6A0S HSE 3.31325
12 6A0S NDP 3.31325
13 2Z7I 742 3.52941
14 5XFV FMN 3.59281
15 3C3N FMN 3.84615
16 4YDQ ANP 4.16667
17 4YDQ HFG 4.16667
18 1CX4 CMP 4.2623
19 3G4G D71 4.51306
20 2DVX 23A 4.58716
21 5IBE 69M 5.55556
22 3D91 REM 5.57185
23 5CSD ACD 5.66038
24 2OBD 2OB 6.09244
25 3RUU 37G 6.9869
26 1PVN MZP 7.18085
27 1H82 GZZ 7.23684
28 1H82 FAD 7.23684
29 1JXZ BCA 8.92193
30 1RM6 PCD 9.93789
31 2E3N 6CM 10.5882
32 2IBZ SMA 12.1622
33 1EZV SMA 12.2807
34 1RE9 DSO 16.1836
35 5FOI MY8 19.3627
36 5L92 C0R 20.4878
37 5K7K 6RJ 43.4211
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