Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZEB A:295;
Valid;
none;
Ki = 1.2 pM
246.217 C9 H14 N2 O6 C1=CN...
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: ZEB; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 ZEB 1 1
2 DHZ 0.571429 0.966102
3 URI 0.553571 0.966102
4 BRD 0.534483 0.915254
5 CJB 0.5 0.916667
6 2TU 0.483333 0.888889
7 5UD 0.483333 0.890625
8 CTD 0.45 0.9
9 URD 0.45 0.85
10 GPQ 0.444444 0.846154
11 GPK 0.4375 0.846154
12 CTN 0.435484 0.919355
13 AR3 0.435484 0.919355
14 GPU 0.430769 0.846154
15 D1J 0.430556 0.820895
16 5AE 0.419355 0.887097
17 D1M 0.411765 0.873016
18 F01 0.4 0.850746
19 DDN 0.4 0.771429
Similar Ligands (3D)
Ligand no: 1; Ligand: ZEB; Similar ligands found: 133
No: Ligand Similarity coefficient
1 TYU 0.9810
2 THU 0.9702
3 DUR 0.9574
4 GEO 0.9516
5 DCZ 0.9491
6 PIR 0.9443
7 UUA 0.9441
8 MZR 0.9382
9 DDU 0.9374
10 THM 0.9364
11 DNB 0.9361
12 I5A 0.9341
13 LDC 0.9328
14 MCY 0.9282
15 B86 0.9274
16 0DN 0.9268
17 5BT 0.9236
18 LLT 0.9226
19 ADN 0.9222
20 ID2 0.9182
21 X11 0.9157
22 K80 0.9133
23 PRH 0.9084
24 HPR 0.9084
25 1A7 0.9077
26 M02 0.9077
27 W29 0.9071
28 SCT 0.9069
29 5MD 0.9059
30 3DT 0.9057
31 L13 0.9056
32 2B4 0.9050
33 5CD 0.9032
34 LTT 0.9031
35 3SU 0.9028
36 XIF XYP 0.9020
37 TRP 0.9020
38 5AD 0.9013
39 E0O 0.9007
40 R9G 0.8998
41 5FD 0.8988
42 UA2 0.8988
43 3D1 0.8987
44 PUR 0.8986
45 Y3J 0.8977
46 NOS 0.8976
47 A 0.8967
48 1DA 0.8957
49 N8Z 0.8947
50 RBV 0.8945
51 IMH 0.8942
52 9UL 0.8937
53 FMB 0.8928
54 TIA 0.8928
55 AHU 0.8922
56 5N5 0.8921
57 KYN 0.8920
58 AD3 0.8913
59 SY4 0.8902
60 TBN 0.8893
61 TIZ 0.8885
62 A4D 0.8879
63 3AD 0.8870
64 DBM 0.8864
65 XYP XIF 0.8862
66 XDK 0.8857
67 5ID 0.8856
68 M01 0.8847
69 ARJ 0.8844
70 TMC 0.8842
71 HNL 0.8835
72 5F1 0.8828
73 PF1 0.8827
74 AP4 0.8803
75 3BH 0.8801
76 TH4 0.8796
77 Y4L 0.8790
78 RPP 0.8789
79 MTP 0.8788
80 2FA 0.8788
81 ZIQ 0.8784
82 CK2 0.8783
83 1KN 0.8777
84 OCZ 0.8769
85 5I5 0.8768
86 CC5 0.8762
87 BTM 0.8761
88 TYR 0.8761
89 FMC 0.8760
90 C53 0.8758
91 WSD 0.8758
92 KTJ 0.8757
93 RVD 0.8756
94 5NB 0.8756
95 DTR 0.8750
96 B2T 0.8740
97 ZYV 0.8737
98 DTY 0.8735
99 7D7 0.8734
100 BZE 0.8733
101 5JT 0.8732
102 HNH 0.8727
103 HNK 0.8717
104 FTV 0.8714
105 MTA 0.8714
106 EN1 0.8712
107 0GA 0.8708
108 CH9 0.8706
109 1Z6 0.8704
110 AZZ 0.8695
111 DAH 0.8690
112 NNR 0.8685
113 C0H 0.8682
114 E01 0.8678
115 XYA 0.8672
116 6J9 0.8671
117 DIF 0.8664
118 EXR 0.8664
119 50C 0.8660
120 6HO 0.8658
121 T2D 0.8650
122 78U 0.8646
123 GMP 0.8643
124 MMS 0.8639
125 JZA 0.8631
126 PFF 0.8619
127 9FG 0.8611
128 DKX 0.8587
129 3VW 0.8580
130 4BF 0.8578
131 DKZ 0.8569
132 BDJ 0.8547
133 9PL 0.8541
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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