Structure of PDB 4ftm Chain A Binding Site BS01

Receptor Information
>4ftm Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNHENV
VKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAG
VVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKM
CGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQE
YSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNK
PLKKGAKRPRVTS
Ligand information
Ligand ID1HK
InChIInChI=1S/C19H18N2O2/c1-23-18-10-12(7-9-17(18)22)6-8-16-15-11-13-4-2-3-5-14(13)19(15)21-20-16/h2-5,7,9-10,22H,6,8,11H2,1H3,(H,20,21)
InChIKeyFOIYWUMLZWSWIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3
ACDLabs 12.01Oc1ccc(cc1OC)CCc2c4c(nn2)c3ccccc3C4
CACTVS 3.370COc1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O
FormulaC19 H18 N2 O2
Name4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol
ChEMBL
DrugBank
ZINCZINC000095921311
PDB chain4ftm 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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PDB4ftm Crystal Structure of the CHK1
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L15 A36 E55 N59 V68 L84 E85 C87 L137 D148 F149
Binding residue
(residue number reindexed from 1)		L13 A29 E38 N42 V51 L67 E68 C70 L120 D131 F132
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D113 K115 E117 N118 D131 T153
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:4ftm, PDBe:4ftm, PDBj:4ftm
PDBsum4ftm
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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