Structure of PDB 7rct Chain A Binding Site BS01

Receptor Information
>7rct 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
THIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLN
CADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRT
GDDKNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETL
GTVLQLKQPLNTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYS
RKEGQRQENKNKNRYKNILPFDHTRVVLHDGPVSDYINANIIMPEPKKSY
IATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVKYWPDEYALKEYGVMRV
RNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGV
LDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVD
CDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand ID4Q4
InChIInChI=1S/C21H26Cl2N4O2/c1-12-18(14-4-3-5-15(22)17(14)23)26-16(10-28)20(25-12)27-8-6-21(7-9-27)11-29-13(2)19(21)24/h3-5,13,19,28H,6-11,24H2,1-2H3/t13-,19+/m0/s1
InChIKeyIKUYEYLZXGGCRD-ORAYPTAESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)COC(C3N)C)CO)c4cccc(c4Cl)Cl
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[C@@H]1N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3nc(C)c(nc3CO)c4cccc(Cl)c4Cl)[CH]1N
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC3(CC2)CO[C@H]([C@H]3N)C)CO)c4cccc(c4Cl)Cl
ACDLabs 12.01Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC2(CC1)COC(C)C2N
FormulaC21 H26 Cl2 N4 O2
Name{3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl}methanol
ChEMBLCHEMBL4752026
DrugBank
ZINC
PDB chain7rct 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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PDB7rct Targeted Degradation of the Oncogenic Phosphatase SHP2.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T108 E110 R111 F113 L216 N217 T218 T219 E249 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T105 E107 R108 F110 L210 N211 T212 T213 E235 E236 T239 L240 Q243 P456 K457 Q460
Annotation score1
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:7rct, PDBe:7rct, PDBj:7rct
PDBsum7rct
PubMed34411482
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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