Structure of PDB 6pl2 Chain A Binding Site BS01

Receptor Information
>6pl2 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKE
ASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLN
RFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVH
RDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPES
ILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELER
PRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
Ligand information
Ligand IDOOM
InChIInChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)
InChIKeyMLPOPBODRFYIRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O
ACDLabs 12.01CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4
FormulaC22 H23 N7 O2 S
NameN-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
ChEMBL
DrugBank
ZINCZINC000008861311
PDB chain6pl2 Chain A Residue 801 [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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PDB6pl2 Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA).
Resolution2.59 Å
Binding residue
(original residue number in PDB)		V524 A542 K544 R559 E560 L564 F589 F646 H648 L657 G667 D668 F669
Binding residue
(residue number reindexed from 1)		V26 A44 K46 R61 E62 L66 F91 F148 H150 L159 G169 D170 F171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.06,Kd=8.74nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D152 R156 N157 D170
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:6pl2, PDBe:6pl2, PDBj:6pl2
PDBsum6pl2
PubMed31444087
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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