Structure of PDB 3o5x Chain A Binding Site BS01

Receptor Information
>3o5x Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIM
PKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWP
DEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRT
WPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVI
DILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYI
ETLQR
Ligand information
Ligand IDJZG
InChIInChI=1S/C33H27N5O4/c1-37-28-19-29(39)26(33(41)42)18-25(28)31(32(37)23-10-6-3-7-11-23)27-20-38(36-35-27)17-16-30(40)34-24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,18-20,39H,16-17H2,1H3,(H,34,40)(H,41,42)
InChIKeyRATFAFAWIWHLMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(Nc2ccc(c1ccccc1)cc2)CCn3nnc(c3)c6c4cc(C(=O)O)c(O)cc4n(c6c5ccccc5)C
CACTVS 3.352Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
OpenEye OEToolkits 1.7.0Cn1c2cc(c(cc2c(c1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6ccccc6)C(=O)O)O
FormulaC33 H27 N5 O4
Name3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
ChEMBLCHEMBL590043
DrugBank
ZINC
PDB chain3o5x Chain A Residue 1 [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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PDB3o5x Salicylic acid based small molecule inhibitor for the oncogenic Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R362 K364 R465 Q510
Binding residue
(residue number reindexed from 1)		R90 K92 R193 Q238
Annotation score1
Binding affinityMOAD: ic50=5.5uM
PDBbind-CN: -logKd/Ki=5.28,Ki=5.2uM
BindingDB: IC50=5500nM,Ki=5200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D153 C187 R193 T194 Q234
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:3o5x, PDBe:3o5x, PDBj:3o5x
PDBsum3o5x
PubMed20170098
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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