Structure of PDB 4km4 Chain A Binding Site BS01

Receptor Information
>4km4 Chain A (length=445) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPVLENRAAQGDITAPGGARRLTGDQTAALRDSLSDKPAKNIILLIGDGM
GDSEITAARNYAEGAGGFFKGIDALPLTGQYTHYALNKKTGKPDYVTDGA
ASATAWSTGVKTYNGALGVDIHEKDHPTILEMAKAAGLATGNVSTAELQD
ATPAALVAHVTSSKCYGPSATSEKCPGNALEKGGKGSITEQLLNARADVT
LGGGAKTFAETATAGEWQGKTLREQAQARGYQLVSDAASLNSVTEANQQK
PLLGLFADGNMPVRWLGPKATYHGNIDKPAVTCTPNPQRNDSVPTLAQMT
DKAIELLSKNEKGFFLQVEGASIDKQDHAANPCGQIGETVDLDEAVQRAL
EFAKKEGNTLVIVTADHAHASQIVAPDTKAPGLTQALNTKDGAVMVMSYG
NSEEDSQEHTGSQLRIAAYGPHAANVVGLTDQTDLFYTMKAALGL
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain4km4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4km4 Ground state destabilization by anionic nucleophiles contributes to the activity of phosphoryl transfer enzymes.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D51 G102 D327 H412
Binding residue
(residue number reindexed from 1)		D48 G99 D324 H409
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D51 G102 D153 T155 S166 E322 D327 K328 H331 D369 H370 H412
Catalytic site (residue number reindexed from 1) D48 G99 D150 T152 S163 E319 D324 K325 H328 D366 H367 H409
Enzyme Commision number 3.1.3.1: alkaline phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004035 alkaline phosphatase activity
GO:0004721 phosphoprotein phosphatase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0030613 oxidoreductase activity, acting on phosphorus or arsenic in donors
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
Biological Process
GO:0006470 protein dephosphorylation
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4km4, PDBe:4km4, PDBj:4km4
PDBsum4km4
PubMed23843744
UniProtP00634|PPB_ECOLI Alkaline phosphatase (Gene Name=phoA)

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