Structure of PDB 4fsn Chain A Binding Site BS01

Receptor Information
>4fsn Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APFVEDWDLVQTLGEGAGEVQLAVNRVTEEAVAVKIVDMENIKKEICINK
MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRF
FHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNR
ERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQ
PSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIK
KDRWYNKPLKKGAKRPRVTS
Ligand information
Ligand IDA58
InChIInChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
InChIKeyMEDLHZCDTXWLOC-GSXCWMCISA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
OpenEye OEToolkits 1.5.0CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O
CACTVS 3.341C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
ACDLabs 10.04O=C(O)c5ccc(c2nnc3c1ccc(cc1Cc23)CNC4CCC(C)CC4)cc5
FormulaC25 H27 N3 O2
Name4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
ChEMBLCHEMBL242737
DrugBankDB07320
ZINCZINC000100035387
PDB chain4fsn 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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PDB4fsn Crystal Structure of the CHK1
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L15 K38 L84 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		L13 K35 L74 Y76 C77 G80 L127 D138
Annotation score1
Binding affinityBindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D120 K122 E124 N125 D138 T160
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:4fsn, PDBe:4fsn, PDBj:4fsn
PDBsum4fsn
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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