Structure of PDB 4f9c Chain A Binding Site BS01

Receptor Information
>4f9c Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKDIEKLYEAVPQLSNVFKIEDKIGEGTFSSVYLATAQLQVGPEEKIALK
HLIPTSHPIRIAAELQCLTVAGGQDNVMGVKYCFRKNDHVVIAMPYLEHE
SFLDILNSLSFQEVREYMLNLFKALKRIHQFGIVHRDVKPSNFLYNRRLK
KYALVDFGLAQGTHDTKIELLKFVRAGTPGFRAPEVLTKCPNQTTAIDMW
SAGVIFLSLLSGRYPFYKASDDLTALAQIMTIRGSRETIQAAKTFGKSIL
CSKEVPAQDLRKLCERLRWNEVPDEAYDLLDKLLDLNPASRITAEEALLH
PFFKDM
Ligand information
Ligand ID0SX
InChIInChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKeyJJWLXRKVUJDJKG-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN4
CACTVS 3.370Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN4
CACTVS 3.370Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4CCCN4
FormulaC14 H12 Cl N3 O2
Name8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL2030402
DrugBankDB12357
ZINCZINC000084668615
PDB chain4f9c Chain A Residue 601 [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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PDB4f9c Crystal structure of human CDC7 kinase in complex with its activator DBF4.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		V72 A88 K90 M118 M134 Y136 L137 N182 L184 V195 D196
Binding residue
(residue number reindexed from 1)		V32 A48 K50 M78 M94 Y96 L97 N142 L144 V155 D156
Annotation score1
Binding affinityBindingDB: IC50=3.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D177 K179 N182 D196 T376
Catalytic site (residue number reindexed from 1) D137 K139 N142 D156 T178
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
View graph for
Biological Process
External links
PDB RCSB:4f9c, PDBe:4f9c, PDBj:4f9c
PDBsum4f9c
PubMed23064647
UniProtO00311|CDC7_HUMAN Cell division cycle 7-related protein kinase (Gene Name=CDC7)

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