Structure of PDB 5ia5 Chain A Binding Site BS01

Receptor Information
>5ia5 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSKEVPVAIKTLKAGYTEKQR
VDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREK
DGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSD
FGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVM
WEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQE
RARRPKFADIVSILDKLIRAPDS
Ligand information
Ligand IDGV0
InChIInChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)
InChIKeyUQRCJCNVNUFYDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3
ACDLabs 12.01C1CN(C)CCN1C2CCN(CC2)C(Nc3nccc(c3)Oc4ccc(c(c4)F)NC(C5(CC5)C(Nc6ccc(cc6)F)=O)=O)=O
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(ccn3)Oc4ccc(c(c4)F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
FormulaC33 H37 F2 N7 O4
Namegolvatinib
ChEMBLCHEMBL3039525
DrugBankDB11977
ZINCZINC000043195317
PDB chain5ia5 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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PDB5ia5 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.776 Å
Binding residue
(original residue number in PDB)		A644 K646 M667 Y694 M695 E696 G698 E706 L730 S756 D757
Binding residue
(residue number reindexed from 1)		A37 K39 M60 Y87 M88 E89 G91 E99 L123 S149 D150
Annotation score1
Binding affinityMOAD: Kd=25nM
PDBbind-CN: -logKd/Ki=7.60,Kd=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 D159 P173
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:5ia5, PDBe:5ia5, PDBj:5ia5
PDBsum5ia5
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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