Structure of PDB 4aoj Chain B Binding Site BS01

Receptor Information
>4aoj Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPKMLVAVKALKEASES
ARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLR
SHGPDGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVV
KIGDFLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSN
TEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQA
LAQAPPVY
Ligand information
Ligand IDV4Z
InChIInChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
InChIKeyLBVKEEFIPBQIMD-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl
CACTVS 3.385CC(C)Oc1cc([nH]n1)Nc2nc(N[CH](C)c3ccc(F)cn3)ncc2Cl
ACDLabs 12.01Fc1ccc(nc1)C(Nc2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C
OpenEye OEToolkits 1.9.2CC(C)Oc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F)Cl
OpenEye OEToolkits 1.9.2C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3cc(n[nH]3)OC(C)C)Cl
FormulaC17 H19 Cl F N7 O
Name5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL457614
DrugBank
ZINCZINC000035077985
PDB chain4aoj Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aoj Discovery of Disubstituted Imidazo[4,5-B]Pyridines and Purines as Potent Trka Inhibitors
Resolution2.75 Å
Binding residue
(original residue number in PDB)		V524 A542 F589 E590 Y591 M592 G595 N655 L657 G667
Binding residue
(residue number reindexed from 1)		V25 A40 F87 E88 Y89 M90 G93 N141 L143 G153
Annotation score1
Binding affinityBindingDB: IC50=2.8nM,Ki=3.7nM,Kd=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 A652 R654 N655 D668 L689
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 L156
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:4aoj, PDBe:4aoj, PDBj:4aoj
PDBsum4aoj
PubMed24900538
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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