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Receptor
PDB id Resolution Class Description Source Keywords
1MQ0 2.4 Å EC: 3.5.4.5 CRYSTAL STRUCTURE OF HUMAN CYTIDINE DEAMINASE HOMO SAPIENS HUMAN ENZYME CYTIDINE DEAMINASE AMINE HYDROLASE INHIBITODIAZEPINONE LEUKEMIA CHEMOTHERAPY ANTICANCER DRUG PHI-INTERACTION EDGE-TO-FACE INTERACTION PROTEIN HYDROLASE
Ref.: STRUCTURE OF HUMAN CYTIDINE DEAMINASE BOUND TO A PO INHIBITOR J.MED.CHEM. V. 48 658 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BRD A:148;
B:149;
Valid;
Valid;
none;
none;
submit data
242.229 C10 H14 N2 O5 C1=CN...
ZN A:147;
B:147;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MQ0 2.4 Å EC: 3.5.4.5 CRYSTAL STRUCTURE OF HUMAN CYTIDINE DEAMINASE HOMO SAPIENS HUMAN ENZYME CYTIDINE DEAMINASE AMINE HYDROLASE INHIBITODIAZEPINONE LEUKEMIA CHEMOTHERAPY ANTICANCER DRUG PHI-INTERACTION EDGE-TO-FACE INTERACTION PROTEIN HYDROLASE
Ref.: STRUCTURE OF HUMAN CYTIDINE DEAMINASE BOUND TO A PO INHIBITOR J.MED.CHEM. V. 48 658 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1MQ0 - BRD C10 H14 N2 O5 C1=CNC(=O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FR6 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 1ZAB - URD C10 H13 N O6 C1C(=O)C=C....
3 2FR5 - TYU C9 H16 N2 O6 C1CN(C(=O)....
4 1MQ0 - BRD C10 H14 N2 O5 C1=CNC(=O)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1UX1 - THU C9 H14 N2 O5 C1CN(C(=O)....
2 1JTK - THU C9 H14 N2 O5 C1CN(C(=O)....
3 1UX0 - THU C9 H14 N2 O5 C1CN(C(=O)....
4 1UWZ - THU C9 H14 N2 O5 C1CN(C(=O)....
5 2FR6 - URI C9 H12 N2 O6 C1=CN(C(=O....
6 1ZAB - URD C10 H13 N O6 C1C(=O)C=C....
7 2FR5 - TYU C9 H16 N2 O6 C1CN(C(=O)....
8 1MQ0 - BRD C10 H14 N2 O5 C1=CNC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BRD; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 BRD 1 1
2 ZEB 0.534483 0.915254
3 URI 0.525424 0.915254
4 DHZ 0.516667 0.915254
5 CJB 0.47619 0.866667
6 2TU 0.460317 0.84127
7 URD 0.451613 0.830508
8 5UD 0.4375 0.84375
9 CTD 0.428571 0.85
10 CTN 0.415385 0.870968
11 AR3 0.415385 0.870968
12 GPU 0.411765 0.8
13 GPQ 0.402985 0.8
14 5AE 0.4 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MQ0; Ligand: BRD; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 1mq0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1LOJ URI None
2 2HPL ASP ASP LEU TYR GLY None
3 2HVW DDN None
4 1LOJ U None
5 1F9V ADP None
6 5J60 FAD 1.42857
7 2Z8L NAG FUC SIA GAL 2.14286
8 4BWL MN9 2.85714
9 4JWJ SAH 3.57143
10 5L2R MLA 4.28571
11 3SZB I1E 5
12 3TTM PUT 5.71429
13 4GLW NMN 5.71429
14 6BT6 3GK 5.71429
15 5BSR AMP 5.71429
16 5FUI APY 6.06061
17 5G5W R8C 6.42857
18 1P6O HPY 7.14286
19 3VZ3 NAP 7.85714
20 3UYW TAU 7.85714
21 3HSS MLA 9.28571
22 5UFS 1TA 9.28571
23 4DDS 0J7 9.28571
24 4DDY DN6 9.28571
25 2D1S SLU 10.7143
26 1V9N NDP 11.4286
27 3G5D 1N1 12.8571
28 4JWH SAH 12.8571
29 4JWF SAH 12.8571
30 1VQ2 DDN 17.8571
31 3VPD CIT 19.2857
32 2GOO NDG 24.5614
33 2Z3H BLO 37.6923
Pocket No.: 2; Query (leader) PDB : 1MQ0; Ligand: BRD; 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: 1mq0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MQ0; Ligand: BRD; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 1mq0.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5FQK 6NT None
2 5LX6 78P 2.14286
3 2RGH FAD 3.57143
4 4G9N NGA 4.28571
5 4LCN GNG 5
6 5LX9 OLB 6.42857
7 2WET FAD 7.14286
8 5JBX MLI 8.57143
9 2H6B 3C4 9.28571
10 4TQK NAG 9.28571
11 5WX3 COA 10.7143
12 2RDG NDG FUC SIA GAL 12.8571
13 5EOB 5QQ 14.2857
Pocket No.: 4; Query (leader) PDB : 1MQ0; Ligand: BRD; 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: 1mq0.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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