Receptor
PDB id Resolution Class Description Source Keywords
2YDU 1.79 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF YOPH IN COMPLEX WITH 3-(1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL)BENZALDEYDE YERSINIA PESTIS HYDROLASE ANTIPLAGUE DRUG DESIGN
Ref.: ISOTHIAZOLIDINONE (IZD) AS A PHOSPHORYL MIMETIC IN INHIBITORS OF THE YERSINIA PESTIS PROTEIN TYROSINE PHOSPHATASE YOPH. ACTA CRYSTALLOGR.,SECT.D V. 67 639 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
79W A:1469;
 Valid;
 none;
 submit data
238.26 C11 H10 O4 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PA9 2 Å EC: 3.1.3.48 YERSINIA PROTEIN-TYROSINE PHOSPHATASE COMPLEXED WITH PNCS (Y PASTEURELLA X,PTPASE,YOP51DELTA162) (CATALYTIC DOMAIN, RESI4 68) MUTANT WITH CYS 235 REPLACED BY ARG (C235R) YERSINIA ENTEROCOLITICA HYDROLASE VIRULENCE
Ref.: CRYSTAL STRUCTURE OF THE YERSINIA PROTEIN-TYROSINE PHOSPHATASE YOPH COMPLEXED WITH A SPECIFIC SMALL MO INHIBITOR J.BIOL.CHEM. V. 278 33392 2003
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 79W; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 79W 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 79W; Similar ligands found: 120
No: Ligand Similarity coefficient
1 F16 0.9299
2 EAJ 0.9204
3 AUV 0.9177
4 T2D 0.9172
5 Q4G 0.9165
6 WVV 0.9153
7 TI7 0.9149
8 1SF 0.9126
9 B2T 0.9124
10 1KN 0.9110
11 L5D 0.9067
12 2GD 0.9064
13 X11 0.9064
14 IQQ 0.8991
15 6HX 0.8989
16 4G2 0.8984
17 B21 0.8969
18 W29 0.8967
19 WOE 0.8958
20 BP3 0.8958
21 II4 0.8957
22 AVA 0.8952
23 X6P 0.8952
24 1ER 0.8944
25 1FL 0.8934
26 CK2 0.8930
27 TIA 0.8929
28 1A7 0.8925
29 FCD 0.8924
30 KJM 0.8924
31 M83 0.8921
32 URI 0.8918
33 BPY 0.8907
34 A7K 0.8902
35 FC2 0.8890
36 D3G 0.8881
37 DCZ 0.8879
38 BBY 0.8876
39 XDK 0.8871
40 5C1 0.8867
41 VM1 0.8863
42 EAT 0.8861
43 JF8 0.8861
44 9UL 0.8858
45 4GU 0.8854
46 KCH 0.8845
47 1ZC 0.8844
48 NNR 0.8835
49 9FG 0.8833
50 NIY 0.8828
51 G14 0.8820
52 L1T 0.8818
53 4FF 0.8811
54 JSX 0.8804
55 AV4 0.8792
56 KWB 0.8783
57 S1D 0.8780
58 K80 0.8775
59 1AJ 0.8770
60 U2Z 0.8770
61 5JT 0.8762
62 JGB 0.8760
63 7UZ 0.8756
64 VBC 0.8755
65 YE6 0.8752
66 LFQ 0.8749
67 TJM 0.8749
68 GNW 0.8745
69 4ZF 0.8739
70 DAH 0.8735
71 XYP XIF 0.8731
72 XIF XYP 0.8731
73 6NZ 0.8726
74 JMG 0.8726
75 1XS 0.8720
76 3AD 0.8719
77 AZY 0.8711
78 PIR 0.8708
79 0GA 0.8706
80 JWS 0.8692
81 A8Q 0.8689
82 16Z 0.8688
83 TCC 0.8686
84 N2Y 0.8682
85 3D8 0.8680
86 B41 0.8679
87 RVD 0.8676
88 Q2S 0.8673
89 2D2 0.8669
90 ODK 0.8667
91 9CE 0.8660
92 6J3 0.8650
93 3IL 0.8647
94 IYR 0.8643
95 ARJ 0.8643
96 0UL 0.8623
97 5AE 0.8621
98 SY4 0.8618
99 NOC 0.8617
100 5E5 0.8614
101 VJJ 0.8608
102 D2G 0.8606
103 QME 0.8606
104 ITW 0.8601
105 FCW 0.8600
106 L98 0.8597
107 KLE 0.8597
108 0OO 0.8596
109 2B4 0.8595
110 272 0.8587
111 Q2R 0.8587
112 EQA 0.8585
113 OSP 0.8577
114 XDN XYP 0.8567
115 XIL 0.8560
116 XYP XDN 0.8550
117 ID8 0.8544
118 2GE 0.8543
119 CJB 0.8541
120 XDL XYP 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PA9; Ligand: CSN; 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: 1pa9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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