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Structure of PDB 6bsd Chain A Binding Site BS01

Receptor Information
>6bsd Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPRSRLRFKEKLGEGQFGEVHLCEVDSPLLVAVKILRPDATKNARNDFL
KEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLED
KAGPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKI
ADFGRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLW
EVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELM
LRCWSRESEQRPPFSQLHRFLAEDALNT
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 chain6bsd Chain A Residue 901 [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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PDB6bsd What Makes a Kinase Promiscuous for Inhibitors?
Resolution2.606 Å
Binding residue
(original residue number in PDB)		L579 V587 A616 K618 M639 T664 Y666 M667 E668 G670 L736
Binding residue
(residue number reindexed from 1)		L13 V21 A33 K35 M56 T81 Y83 M84 E85 G87 L141
Annotation score1
Binding affinityBindingDB: Kd=0.69nM,IC50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D729 R733 N734 D747
Catalytic site (residue number reindexed from 1) D134 R138 N139 D152
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:6bsd, PDBe:6bsd, PDBj:6bsd
PDBsum6bsd
PubMed30612951
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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