Structure of PDB 2gdo Chain A Binding Site BS01

Receptor Information
>2gdo 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]
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKCPENIKK
EICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPE
PDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATV
FRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAG
ELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARI
TIPDIKKDRWYNKPLKKGA
Ligand information
Ligand ID12C
InChIInChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
InChIKeyMOVBBVMDHIRCTG-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5
ACDLabs 10.04Clc1ccc6c(c1)C(NC3C2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl)N[C@@H]5CN6CCC5CC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl)NC5CN6CCC5CC6
CACTVS 3.341Clc1ccc2NC(=O)C(=C(N[CH]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5
FormulaC23 H22 Cl N5 O
Name4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
ChEMBLCHEMBL377312
DrugBankDB06852
ZINCZINC000033295958
PDB chain2gdo Chain A Residue 298 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2gdo 4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L15 G16 E17 G18 A36 L84 E85 Y86 C87 G90 E91 E134 L137 D148
Binding residue
(residue number reindexed from 1)		L15 G16 E17 G18 A36 L80 E81 Y82 C83 G86 E87 E130 L133 D144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.49,IC50=0.32nM
BindingDB: IC50=0.320000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D126 K128 E130 N131 D144 T166
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:2gdo, PDBe:2gdo, PDBj:2gdo
PDBsum2gdo
PubMed16603354
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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