Structure of PDB 5sb1 Chain A Binding Site BS01

Receptor Information
>5sb1 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPRSRLRFKEKLGEGQFGEVHLCEVDSPQPLLVAVKILRPDATKNARND
FLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQL
EDKAADPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFT
IKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAF
GVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQG
LYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV
Ligand information
Ligand ID1JI
InChIInChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1
InChIKeyXQBVNNMIIVBLPN-JTHBVZDNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CNCC2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl
CACTVS 3.385Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[CH]4CNC[CH]4c5ccccc5
CACTVS 3.385Clc1ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[C@@H]4CNC[C@H]4c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2CNC[C@H]2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)Cl
ACDLabs 12.01O=C(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2cc3cc[NH]c3nc2)c1
FormulaC25 H23 Cl N4 O2
Name4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain5sb1 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sb1 Crystal Structure of a DDR1 complex
Resolution1.53 Å
Binding residue
(original residue number in PDB)		A653 K655 E672 M676 L679 T701 Y703 M704 H758 L767 A777 D778 F779
Binding residue
(residue number reindexed from 1)		A35 K37 E54 M58 L61 T83 Y85 M86 H135 L144 A154 D155 F156
Annotation score1
Enzymatic activity
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:5sb1, PDBe:5sb1, PDBj:5sb1
PDBsum5sb1
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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