Structure of PDB 8sc7 Chain A Binding Site BS01

Receptor Information

>8sc7 Chain A (length=326) Species: 9606 (Homo sapiens)

AMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVA
IKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLM
PFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNV
LVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTH
QSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDV
YMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPT
DSNFYRALMDEEDMDDVVDADEYLIP

Ligand information

• Ligand ID: D0D
• InChI: InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
• InChIKey: LPJIZDSOUGHTNB-CQSZACIVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
  CACTVS 3.385: C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
  ACDLabs 12.01: Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1
  CACTVS 3.385: C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
  OpenEye OEToolkits 2.0.7: C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
• Formula: C22 H20 Cl N5 O2 S
• Name: N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
• PDB chain: 8sc7 Chain A Residue 1103

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sc7 Structure of EGFR in complex with MTX-531
• Resolution: 1.984 Å
• Binding residue (original residue number in PDB): L718 A743 K745 L788 T790 Q791 L792 M793 G796 C797 D800 L844
• Binding residue (residue number reindexed from 1): L25 A50 K52 L95 T97 Q98 L99 M100 G103 C104 D107 L151
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.10.1: receptor protein-tyrosine kinase.

External links

• PDB: RCSB:8sc7, PDBe:8sc7, PDBj:8sc7
• PDBsum: 8sc7
• UniProt: P00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)