Structure of PDB 6het Chain A Binding Site BS01

Receptor Information
>6het Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKTEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMK
AINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAP
DSLKTLADFDPRVSIRLP
Ligand information
Ligand IDG0Q
InChIInChI=1S/C25H20ClN7O/c1-15-8-9-16(25(34)29-19-7-3-6-18(26)12-19)11-21(15)30-23-20-14-28-33(2)24(20)32-22(31-23)17-5-4-10-27-13-17/h3-14H,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyVGMNSQKPXFXZPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl
FormulaC25 H20 Cl N7 O
Name~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6het Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6het Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.208 Å
Binding residue
(original residue number in PDB)		V627 A644 E663 M667 T692 Y694 M695 Y735 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V23 A35 E54 M58 T83 Y85 M86 Y126 S147 D148 F149
Annotation score1
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 P152
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6het, PDBe:6het, PDBj:6het
PDBsum6het
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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