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Receptor
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å NON-ENZYME: OTHER CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VX A:200;
Valid;
none;
Ki = 3.2 uM
348.397 C15 H12 N2 O4 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å NON-ENZYME: OTHER CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
5 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
6 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6VX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6VX 1 1
2 6VY 0.467742 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KQG; Ligand: 6VX; Similar sites found with APoc: 54
This union binding pocket(no: 1) in the query (biounit: 5kqg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6BYF CIT None
2 1AOE NDP None
3 1AOE GW3 None
4 5L95 AMP 1.68539
5 3DUV KDO 1.68539
6 2WET FAD 1.68539
7 4M0R 644 2.11082
8 1PA9 CSN 2.80899
9 2F6U CIT 2.80899
10 3WDM ADN 2.80899
11 1SLT NDG GAL 2.98507
12 2IMG MLT 3.31126
13 1U26 IHS 3.37079
14 1Q19 SSC 3.93258
15 1X87 NAD 3.93258
16 1QAW TRP 4.05405
17 3V0H I3P 4.49438
18 1RQ5 CTT 4.49438
19 3ZZS TRP 4.61538
20 2CNE DFJ 4.93421
21 4GE6 B26 5.05618
22 3RGQ 5P5 5.12821
23 4KYQ FLC 5.61798
24 2H04 4UN 5.61798
25 2NV2 GLN 5.61798
26 4GOX A3P 5.61798
27 6CAM BGC 6.17978
28 4E5N NAD 6.17978
29 1OHE ACE ALA SEP PRO 6.74157
30 1FFU FAD 7.30337
31 3RX5 CBI 7.30337
32 3RX5 G2I 7.30337
33 2IV2 MGD 8.42697
34 1N62 FAD 8.42697
35 3HRD FAD 8.98876
36 2J5V PCA 8.98876
37 3O5X JZG 9.55056
38 3F81 STT 10.1124
39 2A9K GDP 10.1124
40 1HZP DAO 10.1124
41 3NRZ FAD 10.6742
42 1PVN MZP 11.236
43 5U19 SAH 11.7978
44 5U19 827 11.7978
45 2OZ5 7XY 12.3596
46 3MGB PAP 12.3596
47 3WCA FPS 12.3596
48 4WOH 4NP 13.253
49 4RW3 DKA 14.0449
50 4J51 N75 14.0449
51 1ZSQ PIB 14.0449
52 1T3Q FAD 14.6067
53 5WBF LAC 15.7303
54 3O2Q PRO THR SEP PRO SER TYR 16.8539
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