Receptor
PDB id Resolution Class Description Source Keywords
1ctt 2.2 Å EC: 3.5.4.5 TRANSITION-STATE SELECTIVITY FOR A SINGLE OH GROUP DURING CA CYTIDINE DEAMINASE ESCHERICHIA COLI HYDROLASE
Ref.: TRANSITION-STATE SELECTIVITY FOR A SINGLE HYDROXYL DURING CATALYSIS BY CYTIDINE DEAMINASE. BIOCHEMISTRY V. 34 4516 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHZ A:295;
 Valid;
 none;
 Ki = 30 uM
230.218 C9 H14 N2 O5 C1C=C...
ZN A:296;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CTU 2.3 Å EC: 3.5.4.5 TRANSITION-STATE SELECTIVITY FOR A SINGLE OH GROUP DURING CA CYTIDINE DEAMINASE ESCHERICHIA COLI HYDROLASE
Ref.: TRANSITION-STATE SELECTIVITY FOR A SINGLE HYDROXYL DURING CATALYSIS BY CYTIDINE DEAMINASE. BIOCHEMISTRY V. 34 4516 1995
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1ALN - CTD C10 H14 N2 O5 C1=CN(C(=O....
2 1CTU Ki = 1.2 pM ZEB C9 H14 N2 O6 C1=CN(C(=O....
3 1CTT Ki = 30 uM DHZ C9 H14 N2 O5 C1C=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ALN - CTD C10 H14 N2 O5 C1=CN(C(=O....
2 1CTU Ki = 1.2 pM ZEB C9 H14 N2 O6 C1=CN(C(=O....
3 1CTT Ki = 30 uM DHZ C9 H14 N2 O5 C1C=CN(C(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ALN - CTD C10 H14 N2 O5 C1=CN(C(=O....
2 1CTU Ki = 1.2 pM ZEB C9 H14 N2 O6 C1=CN(C(=O....
3 1CTT Ki = 30 uM DHZ C9 H14 N2 O5 C1C=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DHZ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 DHZ 1 1
2 ZEB 0.571429 0.966102
3 URI 0.534483 0.966102
4 BRD 0.516667 0.915254
5 CJB 0.483871 0.916667
6 2TU 0.467742 0.888889
7 5UD 0.467742 0.890625
8 URD 0.459016 0.85
9 D1J 0.438356 0.820895
10 CTD 0.435484 0.9
11 GPK 0.424242 0.846154
12 AR3 0.421875 0.919355
13 CTN 0.421875 0.919355
14 GPQ 0.409091 0.846154
15 5AE 0.40625 0.887097
16 D1M 0.4 0.873016
Similar Ligands (3D)
Ligand no: 1; Ligand: DHZ; Similar ligands found: 129
No: Ligand Similarity coefficient
1 DCZ 0.9512
2 GEO 0.9407
3 TYU 0.9400
4 DUR 0.9391
5 THM 0.9380
6 DNB 0.9321
7 UUA 0.9310
8 THU 0.9305
9 B86 0.9289
10 0DN 0.9285
11 MCY 0.9281
12 ID2 0.9261
13 I5A 0.9250
14 F01 0.9240
15 PIR 0.9213
16 DDU 0.9164
17 5BT 0.9118
18 A9O 0.9044
19 5MD 0.9043
20 1WC 0.9017
21 SCT 0.9001
22 5AD 0.8974
23 3D1 0.8958
24 X11 0.8958
25 MOK 0.8950
26 NOS 0.8927
27 F16 0.8924
28 ADN 0.8922
29 1XA 0.8921
30 AHU 0.8917
31 NCT 0.8911
32 K80 0.8910
33 BZE 0.8908
34 1Z8 0.8906
35 DTR 0.8903
36 TBN 0.8902
37 JF6 0.8902
38 GVG 0.8902
39 5JT 0.8897
40 BTM 0.8895
41 LDC 0.8895
42 791 0.8881
43 3DT 0.8877
44 BZS 0.8867
45 UA2 0.8860
46 IMH 0.8845
47 S2T 0.8841
48 TRP 0.8841
49 KJM 0.8841
50 EXR 0.8838
51 0A9 0.8833
52 9UL 0.8832
53 HNL 0.8830
54 DE3 0.8818
55 TMC 0.8818
56 CH9 0.8813
57 A1Y 0.8809
58 AD3 0.8808
59 B2Y 0.8803
60 RBV 0.8791
61 DBM 0.8791
62 A9P 0.8784
63 DX3 0.8782
64 MDR 0.8781
65 FMB 0.8780
66 M72 0.8776
67 PHE 0.8773
68 9DI 0.8770
69 JRB 0.8767
70 WOE 0.8762
71 HNK 0.8760
72 BPY 0.8757
73 AMQ 0.8755
74 W29 0.8753
75 9PL 0.8745
76 XDK 0.8745
77 46P 0.8742
78 TR7 0.8738
79 PF1 0.8734
80 L13 0.8729
81 GTC 0.8727
82 B4O 0.8726
83 KTJ 0.8725
84 6J9 0.8718
85 7UZ 0.8713
86 4OG 0.8713
87 1A7 0.8701
88 2B4 0.8700
89 EN1 0.8700
90 JZA 0.8699
91 ZIQ 0.8697
92 TT4 0.8697
93 1Z6 0.8692
94 S2P 0.8689
95 WSD 0.8683
96 ZYV 0.8681
97 TYR 0.8670
98 HNH 0.8670
99 MTA 0.8669
100 ITW 0.8666
101 MPK 0.8661
102 RUY 0.8660
103 5NB 0.8656
104 ING 0.8655
105 SQ4 0.8654
106 GCO 0.8651
107 5ID 0.8645
108 FHC 0.8644
109 78U 0.8639
110 E0O 0.8637
111 3VO 0.8636
112 ENO 0.8636
113 B2T 0.8634
114 HFA 0.8629
115 6HO 0.8629
116 M3E 0.8616
117 C0H 0.8613
118 3B4 0.8607
119 CK2 0.8602
120 CCV 0.8596
121 WS7 0.8594
122 NGO 0.8593
123 NI9 0.8592
124 DPN 0.8580
125 YOF 0.8562
126 GMP 0.8561
127 BNL 0.8552
128 MXD 0.8541
129 BQ5 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CTU; Ligand: ZEB; 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: 1ctu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CTU; Ligand: ZEB; 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: 1ctu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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