Structure of PDB 4rvl Chain A Binding Site BS01

Receptor Information
>4rvl Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHE
NVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLM
AGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLN
KMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSC
QEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWY
NKPLKKGA
Ligand information
Ligand ID3XL
InChIInChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21)
InChIKeyNMTUQTHXOJLRMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O
CACTVS 3.385Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N
ACDLabs 12.01N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4
FormulaC17 H10 N4 O
Name3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
ChEMBLCHEMBL3582189
DrugBank
ZINCZINC000139458723
PDB chain4rvl 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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PDB4rvl Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L15 A36 K38 L84 E85 C87 G90 E91 L137 D148
Binding residue
(residue number reindexed from 1)		L13 A28 K30 L69 E70 C72 G75 E76 L122 D133
Annotation score1
Binding affinityMOAD: ic50=41.7nM
PDBbind-CN: -logKd/Ki=7.38,IC50=41.7nM
BindingDB: EC50=>5000nM,IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D115 K117 E119 N120 D133 T155
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:4rvl, PDBe:4rvl, PDBj:4rvl
PDBsum4rvl
PubMed25988399
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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