Structure of PDB 7k1h Chain B Binding Site BS01

Receptor Information
>7k1h Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGRVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDG
IPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIE
FSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMD
Ligand information
Ligand IDVNS
InChIInChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)/t28-/m1/s1
InChIKeySYTVDTWRIZNVEW-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
ACDLabs 12.01O=C(Nc1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4ccc(cc4)C5CCN(C)CC5)C6)=O
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=O)Nc6nccs6
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc6nccs6
FormulaC31 H29 F N4 O3 S
Name(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7k1h Chain B Residue 1301 [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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PDB7k1h Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution2.602 Å
Binding residue
(original residue number in PDB)		V726 A743 I744 K745 E749 I759 M766 C775 R776 L777 L788 T790 D855 F856 R858
Binding residue
(residue number reindexed from 1)		V26 A43 I44 K45 E49 I59 M66 C75 R76 L77 L88 T90 D155 F156 R158
Annotation score1
Enzymatic activity
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:7k1h, PDBe:7k1h, PDBj:7k1h
PDBsum7k1h
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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