Structure of PDB 7r7l Chain A Binding Site BS01

Receptor Information
>7r7l Chain A (length=490) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAV
THIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLVIELKYPLNCADP
TSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDSK
VTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPL
NTTRINAAEIESRVRELSKGFWEEFETLQQQECKLLYSRKEGQRQENKNK
NRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFKKSYIATQGCLQ
NTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRV
RNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGV
LDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVD
CDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand ID3ED
InChIInChI=1S/C20H24Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3-5,10,12,19H,6-9,11,23H2,1-2H3/t12-,19+/m0/s1
InChIKeyWYUIJDCKOPRFJO-HXPMCKFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[CH]1N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N
ACDLabs 12.01Clc1cccc(c1Cl)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C2N
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N
FormulaC20 H24 Cl2 N4 O2
Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
ChEMBLCHEMBL5196403
DrugBank
ZINC
PDB chain7r7l 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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PDB7r7l Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T108 E110 R111 F113 H114 T219 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T101 E103 R104 F106 H107 T203 E224 T227 L228 Q231 P456 K457 Q460
Annotation score1
Binding affinityBindingDB: IC50=>10000nM
Enzymatic activity
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:7r7l, PDBe:7r7l, PDBj:7r7l
PDBsum7r7l
PubMed34643390
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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