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Structure of PDB 7v3s Chain A Binding Site BS01

Receptor Information
>7v3s Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDG
KKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGS
PLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVH
RDLAARNCMLDEKFTVKVADFGLARDMEYYAKLPVKWMALESLQTQKFTT
KSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPL
YEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Ligand information
Ligand ID5I9
InChIInChI=1S/C28H20F2N4O4/c29-16-5-7-17(8-6-16)32-26(35)28(12-13-28)27(36)33-18-9-10-21(19(30)15-18)37-23-11-14-31-25-24(23)38-22-4-2-1-3-20(22)34-25/h1-11,14-15H,12-13H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyZXKOPASELXTILB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)Nc3c(c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F)O2
CACTVS 3.385Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5Nc6ccccc6Oc45)c(F)c3)cc1
FormulaC28 H20 F2 N4 O4
Name~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain7v3s Chain A Residue 1401 [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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PDB7v3s Discovery of 10H-Benzo[b]pyrido[2,3-e][1,4]oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 K1110 E1127 M1131 F1134 Y1159 M1160 G1163 F1200 M1211 V1220 A1221 D1222 F1223
Binding residue
(residue number reindexed from 1)		I32 V40 A56 K58 E75 M79 F82 Y107 M108 G111 F148 M159 V168 A169 D170 F171
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
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Biological Process
External links
PDB RCSB:7v3s, PDBe:7v3s, PDBj:7v3s
PDBsum7v3s
PubMed
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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