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Receptor
PDB id Resolution Class Description Source Keywords
1N6B 2.3 Å EC: 1.14.14.1 MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH A DIMETHYL DERIVATIVE OF SULFAPHENAZOLE ORYCTOLAGUS CUNICULUS MEMBRANE PROTEIN PROGESTERONE 21-HYDROXYLASE BENZO(A) PYRHYDROXYLASE ESTRADIOL 2-HYDROXYLASE P450 CYP2C5 DIMETHYLSULFAPHENAZOLE COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURE OF A SUBSTRATE COMPLEX OF MAMMALIAN CYTOC P450 2C5 AT 2.3 A RESOLUTION: EVIDENCE FOR MULTIPLE SUBSTRATE BINDING MODES BIOCHEMISTRY V. 42 6370 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMZ A:501;
Valid;
none;
Kd = 20 uM
327.401 C17 H17 N3 O2 S Cc1cc...
HEM A:500;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:502;
A:503;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N6B 2.3 Å EC: 1.14.14.1 MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH A DIMETHYL DERIVATIVE OF SULFAPHENAZOLE ORYCTOLAGUS CUNICULUS MEMBRANE PROTEIN PROGESTERONE 21-HYDROXYLASE BENZO(A) PYRHYDROXYLASE ESTRADIOL 2-HYDROXYLASE P450 CYP2C5 DIMETHYLSULFAPHENAZOLE COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURE OF A SUBSTRATE COMPLEX OF MAMMALIAN CYTOC P450 2C5 AT 2.3 A RESOLUTION: EVIDENCE FOR MULTIPLE SUBSTRATE BINDING MODES BIOCHEMISTRY V. 42 6370 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1NR6 Kd ~ 50 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
2 1N6B Kd = 20 uM DMZ C17 H17 N3 O2 S Cc1ccc(cc1....
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: DMZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DMZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N6B; Ligand: DMZ; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 1n6b.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO5 PIH None
3 2VWA PTY None
4 3KP6 SAL 1.3245
5 5J5Z FAD 2.11416
6 1HG4 LPP 2.15054
7 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.17391
8 2HZL PYR 2.19178
9 3LE7 ADE 2.29885
10 6ER9 FAD 2.32558
11 3HP9 CF1 2.32558
12 3W54 RNB 2.43161
13 5U8U FAD 2.537
14 2Q0D ATP 2.54958
15 3B1M KRC 2.82686
16 5W7B MYR 2.83688
17 4HEE 14R 2.83688
18 1FM9 570 2.94118
19 2YG3 FAD 3.09051
20 3WYJ H78 3.16206
21 3KDU NKS 3.2491
22 3FEI CTM 3.37079
23 1IQ7 NAG 3.47826
24 5VRH OLB 3.59408
25 5G3N X28 3.93701
26 5ECP ATP 4.03587
27 6F6E PLM 4.11392
28 1ZK7 FAD 4.49679
29 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 4.5082
30 5IM3 DTP 4.65116
31 5AAV GW5 4.7619
32 3RS8 ALA TRP LEU PHE GLU ALA 4.86258
33 1R6N 434 5.21327
34 5LX9 OLB 5.28541
35 5LWY OLB 5.88235
36 2OCI TYC 5.90551
37 1YOK P6L 6.25
38 1XZ3 ICF 6.32184
39 1ZDU P3A 6.53061
40 3SJH LAR 6.93333
41 5UY8 AMZ 7.82241
42 5UY8 8UM 7.82241
43 5DRB 5FJ 8.24742
44 4V2O CLQ 8.53659
45 2WH8 II2 8.71671
46 3KXC PLM 8.86076
47 1YP1 LYS ASN LEU 8.91089
48 6FS0 E4W 9.17431
49 5FAW CHT 9.72516
50 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 10.1639
51 4MA6 28E 10.1911
52 3RNM FAD 10.3448
53 1TMX HGX 11.2628
54 4G6I RS3 11.9048
55 4OB6 S2T 12.0235
56 2XFH CL6 12.1655
57 3ZQE DXC 12.7869
58 1L0I PSR 12.8205
59 3WHB DCC 12.8866
60 5V4R MGT 12.963
61 5OSW DIU 13.1078
62 3NGU ADP 13.245
63 1Q7L GLY 13.6364
64 3O01 DXC 14.9351
65 4JX1 CAH 16.1446
66 4OGQ 7PH 16.25
67 5ZCO CHD 16.4384
68 5Z84 CHD 16.4384
69 5IBE 69M 16.6667
70 4B7S QLE 17.4312
71 3CXH SMA 18.254
72 3CX5 SMA 18.254
73 3ABA FLI 18.8161
74 2X5W K2B 19.0909
75 5FOI MY8 19.3627
76 5L92 C0R 19.7561
77 4J6C STR 20.7317
78 2V57 PRL 21.0526
79 1ZOY UQ1 21.4286
80 6M7X JD7 21.9873
81 6GMN F4E 22.1154
82 5C9J DAO 24.2424
83 3A51 VDY 25.0608
84 2F5Z FAD 29.6875
85 4UBS DIF 31.2977
86 3UA1 08Y 40.8034
87 3MDV CL6 41.886
Pocket No.: 2; Query (leader) PDB : 1N6B; Ligand: DMZ; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1YKD CMP 2.51256
2 2BO4 FLC 3.27456
3 5A0U CHT 4.22833
4 3VPD ANP 4.62633
5 5ZCO TGL 16.4384
6 2Z3U CRR 19.7647
Pocket No.: 3; Query (leader) PDB : 1N6B; Ligand: DMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N6B; Ligand: DMZ; 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: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N6B; Ligand: DMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1n6b.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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