Structure of PDB 4at4 Chain A Binding Site BS01

Receptor Information
>4at4 Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMDTFVQHIKRHNIVLKRELGEGAFGKVFLAECYNLCKILVAVKTLKDA
SDNARKDFHREAELLTNLQHEHIVKFYGVCVEGDPLIMVFEYMKHGDLNK
FLRAHGPDAVLMAPPTELTQSQMLHIAQQIAAGMVYLASQHFVHRDLATR
NCLVGENLLVKIGDFGMSRDVYSTDYYRVGGHTMLPIRWMPPESIMYRKF
TTESDVWSLGVVLWEIFTYGKQPWYQLSNNEVIECITQGRVLQRPRTCPQ
EVYELMLGCWQREPHMRKNIKGIHTLLQNLAKASPVYLDILG
Ligand information
Ligand IDT6E
InChIInChI=1S/C20H13F4N5OS/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKeyPTVPBWWDGZSEAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(ccc4F)C(F)(F)F
CACTVS 3.385Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
ACDLabs 12.01FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)cc4
FormulaC20 H13 F4 N5 O S
Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
ChEMBLCHEMBL1998585
DrugBank
ZINCZINC000003988861
PDB chain4at4 Chain A Residue 1839 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4at4 The Crystal Structures of Trka and Trkb Suggest Key Regions for Achieving Selective Inhibition.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		A586 L608 F633 Y635 M636 F688 L699 I708 G709 D710 F711
Binding residue
(residue number reindexed from 1)		A43 L65 F90 Y92 M93 F142 L153 I162 G163 D164 F165
Annotation score1
Binding affinityMOAD: ic50=0.012uM
PDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
Enzymatic activity
Catalytic site (original residue number in PDB) D692 A694 R696 N697 D710 S719 L731
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164 S173 L185
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:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4at4, PDBe:4at4, PDBj:4at4
PDBsum4at4
PubMed22902478
UniProtQ16620|NTRK2_HUMAN BDNF/NT-3 growth factors receptor (Gene Name=NTRK2)

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