Structure of PDB 7f3g Chain A Binding Site BS01

Receptor Information
>7f3g Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEEGFQIPATITERYKVGRTIGDGNFAVVKECVERSTAREYALKIIKKSK
CRGKEHMIQNEVSILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFD
AITSTNKYTERDASGMLYNLASAIKYLHSLNIVHRDIKPENLLVYEHQDG
SKSLKLGDFGLATIVDGPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGV
ITYILLCGFPPFRGSGDDQEVLFDQILMGQVDFPSPYWDNVSDSAKELIT
MMLLVDVDQRFSAVQVLEHPWVN
Ligand information
Ligand IDRXT
InChIInChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
InChIKeyHFNKQEVNSGCOJV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
CACTVS 3.385N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
FormulaC17 H18 N6
Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile;
Ruxolitinib
ChEMBLCHEMBL1789941
DrugBankDB08877
ZINCZINC000043207851
PDB chain7f3g Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f3g Structural Basis of Inhibition of DCLK1 by Ruxolitinib.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G397 V404 A417 M465 V468 E515 N516 L518
Binding residue
(residue number reindexed from 1)		G22 V29 A42 M90 V93 E140 N141 L143
Annotation score1
Binding affinityBindingDB: Kd=68nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7f3g, PDBe:7f3g, PDBj:7f3g
PDBsum7f3g
PubMed34445192
UniProtO15075|DCLK1_HUMAN Serine/threonine-protein kinase DCLK1 (Gene Name=DCLK1)

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