Structure of PDB 5i9z Chain A Binding Site BS01

Receptor Information
>5i9z 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]
FTTEIHPSCVTRQKVIGAGGEVYKGMLKTKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LSRVLIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSN
HEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDK
LIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID627
InChIInChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
InChIKeyXKFTZKGMDDZMJI-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC
ACDLabs 10.04O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
CACTVS 3.385CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
CACTVS 3.385CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
FormulaC26 H30 N6 O3
NameN-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE;
Danusertib;
PHA-739358
ChEMBLCHEMBL402548
DrugBankDB11778
ZINCZINC000006718723
PDB chain5i9z 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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PDB5i9z Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.698 Å
Binding residue
(original residue number in PDB)		I619 A644 K646 E693 Y694 M695 G698 L746 S756
Binding residue
(residue number reindexed from 1)		I16 A35 K37 E84 Y85 M86 G89 L137 S147
Annotation score1
Binding affinityMOAD: Kd=9nM
PDBbind-CN: -logKd/Ki=8.05,Kd=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 P157
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:5i9z, PDBe:5i9z, PDBj:5i9z
PDBsum5i9z
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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