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 (2D)
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 AR3 0.415385 0.870968
11 CTN 0.415385 0.870968
12 GPU 0.411765 0.8
13 GPQ 0.402985 0.8
14 5AE 0.4 0.83871
Similar Ligands (3D)
Ligand no: 1; Ligand: BRD; Similar ligands found: 78
No: Ligand Similarity coefficient
1 TYU 0.9480
2 GEO 0.9285
3 THM 0.9230
4 DCZ 0.9209
5 MCY 0.9197
6 DUR 0.9175
7 F01 0.9145
8 B86 0.9131
9 UUA 0.9105
10 DNB 0.9087
11 I5A 0.9055
12 THU 0.9052
13 0DN 0.9049
14 ID2 0.9038
15 ADN 0.9029
16 5BT 0.9016
17 SCT 0.9016
18 DDU 0.9006
19 5MD 0.8997
20 PIR 0.8957
21 DTR 0.8921
22 X11 0.8891
23 DE3 0.8891
24 3DT 0.8882
25 9UL 0.8874
26 ZYV 0.8874
27 3D1 0.8869
28 TRP 0.8865
29 NOS 0.8849
30 MOK 0.8835
31 5AD 0.8835
32 W29 0.8831
33 5JT 0.8825
34 1WC 0.8824
35 A 0.8823
36 TIA 0.8811
37 ZIQ 0.8805
38 UA2 0.8800
39 5NB 0.8798
40 IMH 0.8792
41 AD3 0.8782
42 DBM 0.8782
43 TBN 0.8776
44 TMC 0.8770
45 6J9 0.8742
46 AHU 0.8725
47 LLT 0.8724
48 LDC 0.8719
49 4OG 0.8707
50 NIR 0.8705
51 HNL 0.8704
52 3BH 0.8699
53 PQT 0.8699
54 CH9 0.8696
55 9DI 0.8691
56 GMP 0.8669
57 RFZ 0.8663
58 ING 0.8655
59 PF1 0.8654
60 C0H 0.8652
61 5ID 0.8648
62 M02 0.8643
63 TR7 0.8641
64 RBV 0.8638
65 WOE 0.8628
66 9PL 0.8627
67 FTU 0.8625
68 CCV 0.8625
69 EXR 0.8622
70 MTA 0.8615
71 3L1 0.8614
72 B2T 0.8572
73 1QP 0.8563
74 JZA 0.8559
75 MXD 0.8552
76 SOV 0.8529
77 FHC 0.8524
78 ENO 0.8520
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1mq0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1mq0.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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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