Structure of PDB 4f9b Chain C Binding Site BS01

Receptor Information
>4f9b Chain C (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAGVKKDIEKLYEAVPQLSNVFKIEDKIGEGTFSSVYLATAQLQVGPEEK
IALKHLIPTSHPIRIAAELQCLTVAGGQDNVMGVKYCFRKNDHVVIAMPY
LEHESFLDILNSLSFQEVREYMLNLFKALKRIHQFGIVHRDVKPSNFLYN
RRLKKYALVDFGLAQGTHDTKIELLKFVQSEAQRAGTPGFRAPEVLTKCP
NQTTAIDMWSAGVIFLSLLSGRYPFYKASDDLTALAQIMTIRGSRETIQA
AKTFGKSILCSKEVPAQDLRKLCERLRGWNEVPDEAYDLLDKLLDLNPAS
RITAEEALLHPFFKDM
Ligand information
Ligand ID0SY
InChIInChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
InChIKeyDKXHSOUZPMHNIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1cc(nc1CCN2)c3ccncc3
CACTVS 3.370O=C1NCCc2[nH]c(cc12)c3ccncc3
OpenEye OEToolkits 1.7.6c1cnccc1c2cc3c([nH]2)CCNC3=O
FormulaC12 H11 N3 O
Name2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBLCHEMBL225519
DrugBankDB17043
ZINCZINC000016052718
PDB chain4f9b Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f9b Crystal structure of human CDC7 kinase in complex with its activator DBF4.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V72 A88 K90 L137 L184 V195 D196
Binding residue
(residue number reindexed from 1)		V36 A52 K54 L101 L148 V159 D160
Annotation score1
Binding affinityBindingDB: IC50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D177 K179 N182 D196 T376
Catalytic site (residue number reindexed from 1) D141 K143 N146 D160 T187
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4f9b, PDBe:4f9b, PDBj:4f9b
PDBsum4f9b
PubMed23064647
UniProtO00311|CDC7_HUMAN Cell division cycle 7-related protein kinase (Gene Name=CDC7)

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