Structure of PDB 5bvw Chain A Binding Site BS01

Receptor Information
>5bvw Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPRSRLRFKEKLGEGQFGEVHLCEVDSHPLLVAVKILRPDATKNARNDF
LKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLE
DKPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIA
DFGLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVL
MLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRC
WSRESEQRPPFSQLHRFLAEDALN
Ligand information
Ligand ID1N1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
ACDLabs 12.01Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
CACTVS 3.370Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
FormulaC22 H26 Cl N7 O2 S
NameN-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
Dasatinib
ChEMBLCHEMBL1421
DrugBankDB01254
ZINCZINC000003986735
PDB chain5bvw Chain A Residue 1009 [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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PDB5bvw Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		A653 K655 M676 T701 Y703 M704 E705 G707 L773 F785
Binding residue
(residue number reindexed from 1)		A34 K36 M57 T82 Y84 M85 E86 G88 L140 F152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.82,IC50=0.0015uM
BindingDB: Kd=0.69nM,IC50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D766 R770 N771 D784 A793
Catalytic site (residue number reindexed from 1) D133 R137 N138 D151 A156
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:5bvw, PDBe:5bvw, PDBj:5bvw
PDBsum5bvw
PubMed26191369
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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