Structure of PDB 6bmw Chain B Binding Site BS02

Receptor Information
>6bmw Chain B (length=473) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKDVIELKYPLNCADP
TSERWFHGHLAEKLLTEKGKHGSFLVREPGDFVLSVRTSKVTHVMIRCQE
LKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEI
ESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPF
DHTRVVLHVSDYINANIIMPPKKSYIATQGCLQNTVNDFWRMVFQENSRV
IVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELK
LSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDA
GPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRS
GMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDDZS
InChIInChI=1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32)
InChIKeyAEJITBHMBLVYPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN2c3nnc(n3-c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl
ACDLabs 12.01c2cc1C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4)Cc5c(cccc5)Cl
FormulaC23 H15 Cl N4 O4
Name3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
ChEMBLCHEMBL4754197
DrugBank
ZINC
PDB chain6bmw Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6bmw Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q79 Y80 E83 H84 L262 Y263 S264 R265 K266 Q269 N281 L283
Binding residue
(residue number reindexed from 1)		Q76 Y77 E80 H81 L227 Y228 S229 R230 K231 Q234 N246 L248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D373 C407 R413 T414 Q454
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:6bmw, PDBe:6bmw, PDBj:6bmw
PDBsum6bmw
PubMed29304282
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

[Back to BioLiP]