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Structure of PDB 5ovr Chain A Binding Site BS01

Receptor Information
>5ovr Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMSRVLQAEELHEKALDPFLLQAEFFEIPMNFVDPKEYDIPGLVR
KNRYKTILPNPHSRVCLTSPDPDDPLSSYINANYIRGYGGEEKVYIATQG
PIVSTVADFWRMVWQEHTPIIVMITNIEEMNEKCTEYWPEEQVAYDGVEI
TVQKVIHTEDYRLRLISLKSGTEERGLKHYWFTSWPDQKTPDRAPPLLHL
VREVEEAAQQEGPHCAPIIVHCSAGIGRTGCFIATSICCQQLRQEGVVDI
LKTTCQLRQDRGGMIQTCEQYQFVHHVMSLYEKQLSH
Ligand information
Ligand IDAXK
InChIInChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20+/m1/s1
InChIKeyKYNFSOSPDJUFDE-UXHICEINSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)[C@H](c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P(=O)(O)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C(O)P(=O)(O)O
CACTVS 3.385O[C@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
FormulaC20 H17 Cl2 O5 P
Name[(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
ChEMBLCHEMBL2431664
DrugBank
ZINCZINC000096284978
PDB chain5ovr Chain A Residue 601 [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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PDB5ovr X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N376 E378 E379 S434 W435 P436 D437 K439 R443 R478 Q520
Binding residue
(residue number reindexed from 1)		N126 E128 E129 S184 W185 P186 D187 K189 R193 R228 Q270
Annotation score1
Binding affinityMOAD: Kd=27.2uM
PDBbind-CN: -logKd/Ki=4.57,Kd=27.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D437 C472 R478 T479 Q516
Catalytic site (residue number reindexed from 1) D187 C222 R228 T229 Q266
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5ovr, PDBe:5ovr, PDBj:5ovr
PDBsum5ovr
PubMed29116812
UniProtP54829|PTN5_HUMAN Tyrosine-protein phosphatase non-receptor type 5 (Gene Name=PTPN5)

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