Structure of PDB 4anm Chain A Binding Site BS01

Receptor Information
>4anm Chain A (length=328) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFE
GINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQH
SKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHR
DVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVD
LQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLN
VYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLL
RYDHQERLTALEAMTHPYFQQVRAAENS
Ligand information
Ligand IDWUL
InChIInChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
InChIKeyFRRLLRQAGKSVMU-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@@H](C4)O
CACTVS 3.385O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CCC(C4)O
ACDLabs 12.01Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
CACTVS 3.385O[C@H]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
FormulaC15 H14 Br N3 O3
Name8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE;
(S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
ChEMBLCHEMBL2030376
DrugBank
ZINCZINC000084758264
PDB chain4anm Chain A Residue 1334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4anm Discovery of Xl413, a Potent and Selective Cdc7 Inhibitor.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R47 V53 I66 K68 V116 N161 M163 I174 D175
Binding residue
(residue number reindexed from 1)		R42 V48 I61 K63 V111 N156 M158 I169 D170
Annotation score1
Binding affinityMOAD: ic50=28nM
PDBbind-CN: -logKd/Ki=7.55,IC50=28nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D151 K153 N156 D170 S189
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
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4anm, PDBe:4anm, PDBj:4anm
PDBsum4anm
PubMed22560567
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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