Structure of PDB 4ftq Chain A Binding Site BS01

Receptor Information
>4ftq Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGGEVQLAVNRVTEEAVAVKIVIKKEICINKMLNHE
NVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLM
AGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLN
KMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSC
QEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWY
NKPLK
Ligand information
Ligand ID4HK
InChIInChI=1S/C22H20N4O2/c1-2-13-7-18-15(9-20(13)28-17-5-6-27-12-17)8-19-21(25-26-22(18)19)14-3-4-16(10-23)24-11-14/h3-4,7,9,11,17H,2,5-6,8,12H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyOAWMFMUHXBYJGX-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)cc4C5)CC
CACTVS 3.370CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[C@H]5CCOC5
OpenEye OEToolkits 1.7.6CCc1cc-2c(cc1OC3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N
OpenEye OEToolkits 1.7.6CCc1cc-2c(cc1O[C@H]3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N
CACTVS 3.370CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[CH]5CCOC5
FormulaC22 H20 N4 O2
Name5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
ChEMBL
DrugBank
ZINCZINC000095921202
PDB chain4ftq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ftq Crystal Structure of the CHK1
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L15 K38 L84 Y86 C87 L137 S147 D148
Binding residue
(residue number reindexed from 1)		L13 K34 L69 Y71 C72 L122 S132 D133
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D115 K117 E119 N120 D133 T155
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4ftq, PDBe:4ftq, PDBj:4ftq
PDBsum4ftq
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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