Structure of PDB 4two Chain A Binding Site BS01

Receptor Information
>4two Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVG
YTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLD
SFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNL
VCKVSDFGLSRVLPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGER
PYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQ
IVSILDKLIRNPGSLKIITPSNLLLDQS
Ligand information
Ligand ID37W
InChIInChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)
InChIKeyZOPDRGUNCASWKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C
ACDLabs 12.01O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
CACTVS 3.385Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2
FormulaC19 H22 N2 O4 S
Name5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
ChEMBL
DrugBank
ZINCZINC000017076622
PDB chain4two Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4two Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases.
Resolution2.047 Å
Binding residue
(original residue number in PDB)		A651 K653 I697 T699 Y701 M702 E703 G705 L753
Binding residue
(residue number reindexed from 1)		A43 K45 I89 T91 Y93 M94 E95 G97 L145
Annotation score1
Binding affinityMOAD: ic50=8000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D746 A748 R750 N751 D764
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4two, PDBe:4two, PDBj:4two
PDBsum4two
PubMed25589935
UniProtP29320|EPHA3_HUMAN Ephrin type-A receptor 3 (Gene Name=EPHA3)

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