Structure of PDB 5sb2 Chain A Binding Site BS01

Receptor Information
>5sb2 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSVRKGHPLLVAVKILRPDATKN
ARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLS
AHQLEDKADPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGE
NFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDV
WAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPAC
PQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNT
Ligand information
Ligand ID1K2
InChIInChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChIKeyGICBMJSVILMECB-FCHUYYIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@H]2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4
CACTVS 3.385Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[C@@H]4C[C@H]4c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4
CACTVS 3.385Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[CH]4C[CH]4c5ccccc5
ACDLabs 12.01O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2cc[NH]c2nc1
FormulaC24 H20 Cl N3 O2
Name3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain5sb2 Chain A Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sb2 Crystal Structure of a DDR1 complex
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L616 V624 A653 E672 M676 L679 I685 M699 T701 M704 L767 A777 D778 F779
Binding residue
(residue number reindexed from 1)		L14 V22 A39 E58 M62 L65 I71 M85 T87 M90 L147 A157 D158 F159
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:5sb2, PDBe:5sb2, PDBj:5sb2
PDBsum5sb2
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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