Structure of PDB 6pme Chain B Binding Site BS02

Receptor Information
>6pme Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DACVHHIKRRDIVLKWELGEGAFGKVFLAECHNQDKMLVAVKALKEASES
ARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLR
SHGPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVK
IGDFGMSRDIYSTDYYRMLPIRWMPPESILYRKFTTESDVWSFGVVLWEI
FTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQ
RHSIKDVHARLQALAQAPPVY
Ligand information
Ligand IDOOY
InChIInChI=1S/C27H29N3O4/c31-27(21-5-4-8-24(19-21)34-23-6-2-1-3-7-23)28-25-10-9-22(29-11-15-32-16-12-29)20-26(25)30-13-17-33-18-14-30/h1-10,19-20H,11-18H2,(H,28,31)
InChIKeyNPIWJUNMCKXNKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(cc1N2CCOCC2)N3CCOCC3)c4cccc(Oc5ccccc5)c4
ACDLabs 12.01c2cc(c(N1CCOCC1)cc2N3CCOCC3)NC(=O)c4cc(ccc4)Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)C(=O)Nc3ccc(cc3N4CCOCC4)N5CCOCC5
FormulaC27 H29 N3 O4
NameN-[2,4-bis(morpholin-4-yl)phenyl]-3-phenoxybenzamide
ChEMBLCHEMBL4793897
DrugBank
ZINCZINC000009642990
PDB chain6pme Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pme Synthetic inhibitor leads of human tropomyosin receptor kinase A ( h TrkA).
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A542 F589 Y591 M592 G595 L657 G667 F669 G670
Binding residue
(residue number reindexed from 1)		A40 F87 Y89 M90 G93 L142 G152 F154 G155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D135 R139 N140 D153
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:6pme, PDBe:6pme, PDBj:6pme
PDBsum6pme
PubMed33479642
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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