Structure of PDB 4x3j Chain A Binding Site BS01

Receptor Information
>4x3j Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKARMDAAIKELEVLCKLGHHPNIINLLLYLAIEYAPHGNLLDFLRKSR
VLETDPAFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRNLAAR
NILVGENYVAKIADFGLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEIVS
LGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYERP
SFAQILVSLNRMLEERKTYVNTTLYEKFTYAGID
Ligand information
Ligand ID3WR
InChIInChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)30-20(33)29-12-2-4-13(5-3-12)31-8-7-16(32)17-18(26)27-10-28-19(17)31/h1-10H,(H2,26,27,28)(H2,29,30,33)
InChIKeyOWKPAZCWJGPSQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1NC(=O)Nc2cc(ccc2F)C(F)(F)F)N3C=CC(=O)c4c3ncnc4N
ACDLabs 12.01FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc2ccc(cc2)N4c3ncnc(c3C(=O)C=C4)N
CACTVS 3.385Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3
FormulaC21 H14 F4 N6 O2
Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
ChEMBL
DrugBank
ZINCZINC000136599132
PDB chain4x3j Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x3j Selection of fragments for kinase inhibitor design: decoration is key.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A853 E872 V875 I886 I902 Y904 A905 H962 L971 A981 D982 F983
Binding residue
(residue number reindexed from 1)		A9 E12 V15 I26 I34 Y36 A37 H94 L103 A113 D114 F115
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N964 A966 R968 N969 D982
Catalytic site (residue number reindexed from 1) N96 A98 R100 N101 D114
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4x3j, PDBe:4x3j, PDBj:4x3j
PDBsum4x3j
PubMed25437144
UniProtQ02763|TIE2_HUMAN Angiopoietin-1 receptor (Gene Name=TEK)

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