Structure of PDB 2e9v Chain B Binding Site BS01

Receptor Information
>2e9v Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPL
Ligand information
Ligand ID85A
InChIInChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32)
InChIKeyZUEAHWHCYOLVEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc4NCc3ccncc3
OpenEye OEToolkits 1.5.0c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N
CACTVS 3.341Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3
FormulaC23 H22 Cl N7 O3
Name18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE;
7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE
ChEMBLCHEMBL220035
DrugBank
ZINCZINC000014958271
PDB chain2e9v Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e9v Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L15 K38 L84 E85 Y86 C87 G90 E91 L137 D148
Binding residue
(residue number reindexed from 1)		L14 K37 L83 E84 Y85 C86 G89 E90 L136 D147
Annotation score1
Binding affinityBindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T169
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:2e9v, PDBe:2e9v, PDBj:2e9v
PDBsum2e9v
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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