Structure of PDB 6brj Chain A Binding Site BS01

Receptor Information
>6brj 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]
FPRSRLRFKEKLGEGQFGEVHLCEVLLVAVKILRPDATKNARNDFLKEVK
IMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDPTIS
YPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSR
NLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLML
CRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWS
RESEQRPPFSQLHRFLAEDALNTV
Ligand information
Ligand IDVX6
InChIInChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKeyGCIKSSRWRFVXBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
CACTVS 3.341CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
OpenEye OEToolkits 1.5.0Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C
FormulaC23 H28 N8 O S
NameCYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
ChEMBLCHEMBL572878
DrugBank
ZINCZINC000003820040
PDB chain6brj Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6brj What Makes a Kinase Promiscuous for Inhibitors?
Resolution2.231 Å
Binding residue
(original residue number in PDB)		L579 A616 Y666 M667 E668 G670 L736 F748 M750 R752
Binding residue
(residue number reindexed from 1)		L12 A29 Y79 M80 E81 G83 L134 F146 M148 R150
Annotation score1
Binding affinityBindingDB: Kd=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) D729 R733 N734 D747
Catalytic site (residue number reindexed from 1) D127 R131 N132 D145
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:6brj, PDBe:6brj, PDBj:6brj
PDBsum6brj
PubMed30612951
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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