Structure of PDB 5nk4 Chain A Binding Site BS01

Receptor Information
>5nk4 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKEVPVAIKTLKAGYTEKQ
RVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLRE
KDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVS
DFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIV
MWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQ
ERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID90E
InChIInChI=1S/C23H22ClF2N5O2S/c1-13-4-2-7-16(24)19(13)31-21(33)17-11-28-22(34-17)29-15-6-3-5-14(10-15)20(32)30-18-8-9-27-12-23(18,25)26/h2-7,10-11,18,27H,8-9,12H2,1H3,(H,28,29)(H,30,32)(H,31,33)/t18-/m1/s1
InChIKeyHZPGXKUXZFAZJJ-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNCC4(F)F)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4(F)F)Cl
FormulaC23 H22 Cl F2 N5 O2 S
Name2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk4 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5nk4 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I619 A644 I645 K646 E663 I690 T692 Y694 M695 E696 N697 G698 L746
Binding residue
(residue number reindexed from 1)		I19 A38 I39 K40 E57 I84 T86 Y88 M89 E90 N91 G92 L140
Annotation score1
Binding affinityMOAD: Kd=1.995nM
PDBbind-CN: -logKd/Ki=8.70,Kd=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 D160 P174
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:5nk4, PDBe:5nk4, PDBj:5nk4
PDBsum5nk4
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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