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Receptor
PDB id Resolution Class Description Source Keywords
3T3Z 2.35 Å EC: 1.14.13.- HUMAN CYTOCHROME P450 2E1 IN COMPLEX WITH PILOCARPINE HOMO SAPIENS CYP2E1 CYTOCHROME P450 2E1 P450 2E1 HEME PROTEIN MONOOXYDRUG METABOLISM XENOBIOTIC METABOLISM ENDOPLASMIC RETICULMEMBRANE OXIDOREDUCTASE
Ref.: STRUCTURAL COMPARISON OF CYTOCHROMES P450 2A6, 2A13 WITH PILOCARPINE. FEBS J. V. 279 1621 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9PL A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 765 uM
208.257 C11 H16 N2 O2 CC[C@...
HEM A:500;
B:500;
C:500;
D:500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SUC A:1;
B:1;
C:1;
D:1;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T3Z 2.35 Å EC: 1.14.13.- HUMAN CYTOCHROME P450 2E1 IN COMPLEX WITH PILOCARPINE HOMO SAPIENS CYP2E1 CYTOCHROME P450 2E1 P450 2E1 HEME PROTEIN MONOOXYDRUG METABOLISM XENOBIOTIC METABOLISM ENDOPLASMIC RETICULMEMBRANE OXIDOREDUCTASE
Ref.: STRUCTURAL COMPARISON OF CYTOCHROMES P450 2A6, 2A13 WITH PILOCARPINE. FEBS J. V. 279 1621 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
30 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
31 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
32 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
33 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
34 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
35 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
36 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
37 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
38 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
39 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
40 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
41 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
42 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3T3R Ki = 101 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
2 2FDY - D4G C10 H8 N2 S2 c1cnccc1SS....
3 2FDV Ki = 800 nM D2G C11 H12 N2 O CNCc1ccc(o....
4 4EJH Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
5 3EBS Kd = 21 uM N4E C10 H13 N O2 CCOc1ccc(c....
6 1Z10 Kd = 0.27 uM COU C9 H6 O2 c1ccc2c(c1....
7 4EJI Kd = 4.4 uM 0QA C10 H13 N3 O2 CN(CCCC(=O....
8 2FDU Ki = 14200 nM D1G C12 H14 N2 O CN(C)Cc1cc....
9 2FDW Ki = 130 nM D3G C10 H10 N2 O c1cc(cnc1)....
10 2P85 - IND C8 H7 N c1ccc2c(c1....
11 1Z11 Kd = 1.9 uM 8MO C12 H8 O4 COc1c2c(cc....
12 4EJJ Kd = 470 uM NCT C10 H14 N2 C[N@@]1CCC....
13 4EJG - NCT C10 H14 N2 C[N@@]1CCC....
14 3T3Q Ki = 49 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
15 5E58 Kd = 2.3 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
16 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
17 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
18 4RRT Kd = 1.82 uM 3V4 C10 H16 CC1=CC[C@H....
19 4ZV8 - TMH C10 H16 CC1=CC[C@@....
20 5UEC - 85D C10 H15 Br CC1([C@@H]....
21 3IBD - CPZ C9 H7 Cl N2 c1cc(ccc1c....
22 5UAP - 82S C10 H17 Br C[C@@]12CC....
23 4RQL Kd = 0.08 uM SNE C10 H16 CC(C)[C@@]....
24 4I91 Kd = 0.22 uM TMH C10 H16 CC1=CC[C@@....
25 5UFG - 85D C10 H15 Br CC1([C@@H]....
26 3QOA Kd = 0.21 uM 3QO C12 H11 N c1ccc(cc1)....
27 5UDA - CAE C10 H18 CC1(C2CCC1....
28 2NNJ Ki = 90 nM 225 C18 H19 Cl2 N O4 CCOC(=O)C1....
29 4XRZ ic50 = 0.37 uM SI6 C16 H16 F2 N4 O S c1cc(c(cc1....
30 4WNU - QDN C20 H24 N2 O2 COc1ccc2c(....
31 4WNV - QI9 C20 H24 N2 O2 COc1ccc2c(....
32 4XRY ic50 = 13.9 uM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
33 3G5N ic50 = 0.035 uM PB2 C16 H14 N2 c1ccc(cc1)....
34 3TMZ ic50 = 2 uM 06X C20 H25 Cl N2 O5 CCOC(=O)C1....
35 2BDM ic50 = 0.9 uM TMI C22 H18 N2 c1ccc(cc1)....
36 4JLT Kd = 0.7 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
37 4MGJ - CPZ C9 H7 Cl N2 c1cc(ccc1c....
38 1SUO ic50 = 0.04 uM CPZ C9 H7 Cl N2 c1cc(ccc1c....
39 5W0C - 9W6 C15 H12 N4 O4 S2 CCOC(=O)NC....
40 4NZ2 Kd = 2 uM 2QJ C16 H12 Br Cl F3 N O4 S C[C@@](C(=....
41 5X24 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
42 5X23 - LSN C22 H23 Cl N6 O CCCCc1nc(c....
43 1R9O - FLP C15 H13 F O2 C[C@@H](c1....
44 5XXI - LSN C22 H23 Cl N6 O CCCCc1nc(c....
45 5K7K ic50 = 36 nM 6RJ C19 H12 Cl N5 O3 S2 c1cc(c(cc1....
46 3T3Z Ki = 765 uM 9PL C11 H16 N2 O2 CC[C@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9PL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9PL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 3t3z.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1J0D 5PA 1.46628
2 4H4D 10E 1.54799
3 3ICT FAD 1.68067
4 1U3D FAD 1.89076
5 1P3D ANP 1.89474
6 5EPO TUD 1.9084
7 1CX4 CMP 1.96721
8 4D9C PMP 2.04678
9 1E8G FAD 2.31092
10 1E8G FCR 2.31092
11 3CGD FAD 2.31092
12 3CGD COA 2.31092
13 3CGD NAD 2.31092
14 1X9D SMD 2.31092
15 4NBW NAD 2.33463
16 5AG3 3EB 2.64706
17 3WQM B29 2.65781
18 4Z3X 4KX 2.7933
19 4Z3X MTE 2.7933
20 1G94 DAF GLC DAF GLC GLC 2.90179
21 3MAX LLX 2.99728
22 5K53 STE 3.05344
23 2H7C COA 3.15126
24 2X7J TPP 3.15126
25 5W7R 9Z7 3.15126
26 3KJS NAP 3.15126
27 4RC8 STE 3.15315
28 4TX6 38B 3.22581
29 2GFD RDA 3.38983
30 3EWK FAD 3.52423
31 4ZDC CO8 3.57143
32 3GDH MGP 3.73444
33 2GDV BGC 3.78151
34 5OJ7 AR6 3.84615
35 2V54 TYD 3.92157
36 3AGC RCC 3.98551
37 5JCM NAD 3.99113
38 5JCM FAD 3.99113
39 5JCM ISD 3.99113
40 1TKK ALA GLU 4.09836
41 5NI5 8YB 4.16667
42 1SR7 MOF 4.2471
43 5B4B LP5 4.43548
44 5K52 OCD 4.5283
45 1UP7 NAD 4.55635
46 4I42 1HA 4.5614
47 4NU0 AP5 4.60829
48 5M67 NAD 4.62185
49 5M67 3D1 4.62185
50 5X8Q 82R 4.65116
51 3FAL LO2 4.95868
52 1GQ2 NAP 5.04202
53 4EI7 GDP 5.14139
54 4POJ 2VP 5.19481
55 3GYT DL4 5.32787
56 4I4B 1CV 5.37383
57 5T9F NAP 5.53506
58 5T9F TYR 5.53506
59 5DM1 SAH 5.61798
60 5DM1 5D7 5.61798
61 5UWA 8ND 5.91133
62 5W10 CMP 6.15385
63 4OIV XX9 6.19469
64 4V1T ADP 6.25
65 4LNU GDP 6.29213
66 2FN1 SAL 6.40732
67 1DQE BOM 6.56934
68 2AQX ATP 6.57439
69 5A04 NDP 6.78466
70 3VBK 0FX 6.82927
71 3VBK COA 6.82927
72 4HEE 14R 7.80142
73 1XPM CAA 7.82828
74 5HZ9 5M8 8.14815
75 4KBY C2E 8.21256
76 1BGQ RDC 8.44444
77 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 9
78 3NT6 FAD 9.03361
79 5NV8 TRH 9.66387
80 5DLY SAH 9.77444
81 5DLY 5D7 9.77444
82 1UVC STE 9.89011
83 5Y02 MXN 10.2804
84 5Y02 HBX 10.2804
85 5X1M THG 10.3376
86 5X1M DHB 10.3376
87 1QF9 ALF 10.8247
88 1QF9 C5P 10.8247
89 1QF9 ADP 10.8247
90 4K26 SFF 11.2319
91 1YRO GDU 11.5385
92 5V03 658 11.7647
93 5A8R COM 11.9639
94 4NBT NAD 12.5
95 3KFC 61X 13.0435
96 3E8T UQ8 13.1818
97 2A06 SMA 13.6364
98 2DYS TGL 13.6564
99 5ZCO TGL 13.6564
100 2DYR TGL 13.6564
101 3KA2 2NC 13.7931
102 3FSM 2NC 13.7931
103 2P3B 3TL 14.1414
104 2XCM ADP 15.2174
105 4Q5M ROC 15.2709
106 2XFH CL6 15.3285
107 6BLD DXJ 15.9905
108 2YVJ FAD 16.5138
109 3A51 VDY 16.545
110 2WM4 VGJ 16.5517
111 4OQR 2UO 16.849
112 1NFQ NAI 19.2308
113 6CR2 LFV 19.5378
114 1Z8O DEB 19.802
115 2CI0 1CM 20
116 6GEW SFG 20
117 6GEW SAH 20
118 1Q5D EPB 20.0477
119 1ZOA 140 22.4101
120 4J6C STR 26.5854
121 2YOO K2B 26.7813
122 3MDV CL6 42.5439
Pocket No.: 2; Query (leader) PDB : 3T3Z; Ligand: 9PL; 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: 3t3z.bio6) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: 58
This union binding pocket(no: 3) in the query (biounit: 3t3z.bio6) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4M52 M52 1.28755
2 1PK8 ATP 1.65877
3 3B2Q ATP 1.70576
4 5W0N UPU 1.98511
5 1Q0R AKT 2.01342
6 3A9B CBI 2.02532
7 3WLE NAD 2.05279
8 2YAK OSV 2.45614
9 4WAS COO 2.74725
10 5AXH GLC GLC GLC GLC 2.94118
11 5AXH GLC GLC GLC GLC GLC BGC 2.94118
12 3KMZ EQO 3.15126
13 4V24 GYR 3.2345
14 1Z0S ATP 3.36134
15 2I3G NAP 3.40909
16 4ASJ N6A 3.41297
17 2AOT 2PM 3.42466
18 3HY3 10F 3.44828
19 3FRH SAH 3.55731
20 4L80 1VU 3.73563
21 3IPQ 965 3.88693
22 1I7L ATP 4.20712
23 2YAJ 4HP 4.65116
24 2UUU FAD 5.04202
25 4Y30 SAH 5.12821
26 4Y30 49L 5.12821
27 1BW9 NAD 5.33708
28 2QJY SMA 5.34759
29 1C1X NAD 5.35211
30 5DH3 5BS 5.39683
31 3FRQ ERY 5.64103
32 5K3W PLP 5.7508
33 5WX3 COA 5.80808
34 6A5Y 9CR 6.14035
35 3HLX PQQ 6.20155
36 4JD3 COA 6.51558
37 4JD3 PLM 6.51558
38 6MJF SAH 6.99482
39 2FXV 5GP 7.73196
40 3B1M KRC 7.77385
41 1XPM HMG 7.82828
42 1XPK CAA 7.98969
43 5UC4 83S 8.18182
44 5IXH OTP 8.69565
45 3NJQ NJQ 8.80829
46 3U7S 017 9.09091
47 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 9.09091
48 3NRR D16 9.66387
49 3CXH SMA 10.7692
50 4KWD JF2 11.1465
51 5A8R TP7 11.9639
52 4JTA NAP 13.5135
53 4JX1 CAH 14.4578
54 2Z3U CRR 18.1176
55 4KBS PX2 18.6047
56 3NA0 2DC 20.5882
57 3MZS HC9 21.0084
58 4UHL VFV 42.8251
Pocket No.: 4; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3t3z.bio4) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 3t3z.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3BWN PMP PHE 1.53453
2 1XKQ NDP 1.78571
3 1JE1 GMP 2.11864
4 6C1S EFV 2.73109
5 1JQD SAH 3.42466
6 2B4R AES 4.05797
7 2B4R NAD 4.05797
8 5JY4 ISC 4.09207
9 5UR1 YY9 4.50161
10 5N87 N66 5.11182
11 1OIJ AKG 6.64452
12 2VOT NHV 6.72269
13 5A04 BGC 6.78466
14 3FUR Z12 8.08823
15 3CH6 311 10.4895
16 3CH6 NAP 10.4895
17 5LXT GTP 14.6853
Pocket No.: 6; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: 28
This union binding pocket(no: 6) in the query (biounit: 3t3z.bio5) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2YVF FAD 1.71569
2 2YVF NAD 1.71569
3 2WPX ACO 1.76991
4 2V5X V5X 1.89076
5 4KVL PLM 1.89076
6 1ZPD DPX 2.31092
7 3VEH 0GA 2.88248
8 2YB9 HA0 2.94118
9 2CM4 RCL 3.33333
10 4C5N ACP 3.62319
11 4ZOW CLM 3.83632
12 1QS8 IVA VAL VAL STA ALA STA 3.95137
13 2WCJ M21 4.25532
14 3CTL S6P 4.329
15 3GN8 DEX 4.81928
16 1EWF PC1 5.26316
17 4L9Z OXL 6.19469
18 4L9Z COA 6.19469
19 5WP4 SAH 7.77311
20 5T2Z 017 8.08081
21 1FM9 9CR 8.08823
22 1N4Q MGM 10.0796
23 4LRL TTP 10.084
24 4LRL DGT 10.084
25 2P3C 3TL 14.1414
26 5L92 C0R 19.5122
27 3TIK JKF 41.1894
28 6AYB KKK 45.7082
Pocket No.: 7; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 3t3z.bio5) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1DFO PLG 2.63789
2 3WYJ H78 2.7668
3 2VYN NAD 3.92749
4 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 9.09091
Pocket No.: 8; Query (leader) PDB : 3T3Z; Ligand: 9PL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3t3z.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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