Structure of PDB 4fsr Chain A Binding Site BS01

Receptor Information
>4fsr Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKM
LNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFF
HQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQP
SDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKK
DRWYNKPLKKGAKRPRVTS
Ligand information
Ligand IDHKC
InChIInChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)
InChIKeyNDAAHSGATZAMOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c5[nH]nnn5)C2
ACDLabs 12.01n1nnnc1c5ccc(c4nnc3c2cc(OC)c(OC)cc2Cc34)cc5
CACTVS 3.370COc1cc2Cc3c([nH]nc3c4ccc(cc4)c5[nH]nnn5)c2cc1OC
FormulaC19 H16 N6 O2
Name6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole
ChEMBLCHEMBL245605
DrugBank
ZINCZINC000028954373
PDB chain4fsr Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fsr Crystal Structure of the CHK1
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 K38 L84 E85 Y86 C87 S88 G90 L137 D148
Binding residue
(residue number reindexed from 1)		L13 V19 A32 K34 L73 E74 Y75 C76 S77 G79 L126 D137
Annotation score1
Binding affinityBindingDB: IC50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D119 K121 E123 N124 D137 T159
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:4fsr, PDBe:4fsr, PDBj:4fsr
PDBsum4fsr
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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