Structure of PDB 5nka Chain A Binding Site BS01

Receptor Information
>5nka Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTE
KQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFL
REKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCK
VSDFGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELS
NHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILD
KLIRAPDSLKTLADFDVSIRL
Ligand information
Ligand ID91H
InChIInChI=1S/C25H25ClN4O4S/c1-14-4-2-7-19(26)21(14)30-23(32)20-13-27-25(35-20)29-18-6-3-5-16(12-18)22(31)28-17-10-8-15(9-11-17)24(33)34/h2-7,12-13,15,17H,8-11H2,1H3,(H,27,29)(H,28,31)(H,30,32)(H,33,34)/t15-,17-
InChIKeyAJRURWGSRUYOQL-JCNLHEQBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@@H](CC4)C(O)=O)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)C(=O)O)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](CC4)C(O)=O)nc2
FormulaC25 H25 Cl N4 O4 S
Name4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5nka 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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PDB5nka Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.377 Å
Binding residue
(original residue number in PDB)		K617 I619 A644 I645 K646 E663 I690 T692 Y694 M695 G698 L746
Binding residue
(residue number reindexed from 1)		K13 I15 A40 I41 K42 E59 I86 T88 Y90 M91 G94 L142
Annotation score1
Binding affinityMOAD: Kd=3.47uM
PDBbind-CN: -logKd/Ki=5.46,Kd=3.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 P158
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:5nka, PDBe:5nka, PDBj:5nka
PDBsum5nka
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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