Structure of PDB 6md9 Chain B Binding Site BS01

Receptor Information
>6md9 Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEQLKIELKYPLNCADPTSERW
FHGHLSGKEAEKLLTEKGKHGSFLVREPGDFVLSVRTSKVTHVMIRCQEL
KYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIE
SRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFD
HTRVVLHVSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRVIVM
TTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSK
VGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPV
VVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMV
QTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDJEJ
InChIInChI=1S/C22H20ClN3O2/c1-25(2)13-14-8-10-15(11-9-14)18-12-19-20(22(27)26(18)3)21(24-28-19)16-6-4-5-7-17(16)23/h4-12H,13H2,1-3H3
InChIKeyWXMDAZVVTXLFMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C)C)N(C)C4=O
OpenEye OEToolkits 2.0.6CN1C(=Cc2c(c(no2)c3ccccc3Cl)C1=O)c4ccc(cc4)CN(C)C
CACTVS 3.385CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C
FormulaC22 H20 Cl N3 O2
Name3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
ChEMBLCHEMBL4445754
DrugBank
ZINC
PDB chain6md9 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6md9 Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		R111 H114 T218 T219 T253 L254 Q257 P491
Binding residue
(residue number reindexed from 1)		R99 H102 T191 T192 T217 L218 Q221 P436
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D370 C404 R410 T411 Q451
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6md9, PDBe:6md9, PDBj:6md9
PDBsum6md9
PubMed30688462
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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