Structure of PDB 9c55 Chain A Binding Site BS01

Receptor Information
>9c55 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTTIEREFEELDTQRRWQPLYLEIRNESHDYPHRVAKFPENRNRNRYRDV
SPYDHSRVKLQNAENDYINASLVDIEEAQRSYILTQGPLPNTCCHFWLMV
WQQKTKAVVMLNRIVEKESVKCAQYWPTDDQEMLFKETGFSVKLLSEDVK
SYYTVHLLQLENINSGETRTISHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLNPDHGPAVIHCSAGIGRSGTFSLVDTCLVLMEKGDDINIKQVLLNM
RKYRMGLIQTPDQLRFSYMAIIEGAKCQKRWKELSKED
Ligand information
Ligand ID527
InChIInChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
InChIKeyFEPAAIQAIYOLJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)C(=O)O)OCC(=O)O)Br
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCN(CC3)[S](=O)(=O)Cc4ccccc4)c2
ACDLabs 10.04O=S(=O)(N3CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)CC3)Cc4ccccc4
FormulaC25 H25 Br N2 O7 S2
Name5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL541214
DrugBank
ZINCZINC000014210715
PDB chain9c55 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9c55 Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		D31 Y48 K122 F183 S217 A218 I220 R222 G257 Q260
Binding residue
(residue number reindexed from 1)		D30 Y47 K121 F182 S216 A217 I219 R221 G256 Q259
Annotation score1
External links
PDB RCSB:9c55, PDBe:9c55, PDBj:9c55
PDBsum9c55
PubMed39177701
UniProtP17706|PTN2_HUMAN Tyrosine-protein phosphatase non-receptor type 2 (Gene Name=PTPN2)

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