Structure of PDB 5nk2 Chain A Binding Site BS01

Receptor Information
>5nk2 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]
NQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGY
TEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDK
FLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLV
CKVSDFGLSRVLEDDPEATYGKIPIRWTAPEAISYRKFTSASDVWSFGIV
MWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQ
ERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID8ZZ
InChIInChI=1S/C23H23ClFN5O2S/c1-13-4-2-7-16(24)20(13)30-22(32)19-12-27-23(33-19)28-15-6-3-5-14(10-15)21(31)29-18-8-9-26-11-17(18)25/h2-7,10,12,17-18,26H,8-9,11H2,1H3,(H,27,28)(H,29,31)(H,30,32)/t17-,18-/m1/s1
InChIKeyRRUBGRARVNLPQT-QZTJIDSGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNC[C@H]4F)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNC[C@H]4F)Cl
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4F)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNC[CH]4F)nc2
FormulaC23 H23 Cl F N5 O2 S
Name~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk2 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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PDB5nk2 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.649 Å
Binding residue
(original residue number in PDB)		I619 A644 I645 K646 E663 I690 T692 M695 G698 L746
Binding residue
(residue number reindexed from 1)		I22 A42 I43 K44 E61 I88 T90 M93 G96 L144
Annotation score1
Binding affinityMOAD: Kd=0.182uM
PDBbind-CN: -logKd/Ki=6.74,Kd=182nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 D164 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:5nk2, PDBe:5nk2, PDBj:5nk2
PDBsum5nk2
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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