Structure of PDB 1kh9 Chain A Binding Site BS04

Receptor Information
>1kh9 Chain A (length=444) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLENRAAQGNITAPGGARRLTGDQTAALRNSLSDKPAKNIILLIGDGMGD
SEITAARNYAEGAGGFFKGIDALPLTGQYTHYALNKKTGKPDYVTDSAAS
ATAWSTGVKTYNGALGVDIHEKDHPTILEMAKAAGLATGNVSTAELQDAT
PAALVAHVTSRKCYGPSATSQKCPGNALEKGGKGSITEQLLNARADVTLG
GGAKTFAETATAGEWQGKTLREEAEARGYQLVSDAASLNSVTEANQQKPL
LGLFADGNMPVRWLGPKATYHGNIDKPAVTCTPNPQRNDSVPTLAQMTDK
AIELLSKNEKGFFLQVEGASIDKQNHAANPCGQIGETVDLDEAVQRALEF
AKKEGNTLVIVTADHAHASQIVAPDTKAPGLTQALNTKDGAVMVMSYGNS
EEDSQEHTGSQLRIAAYGPHAANVVGLTDQTDLFYTMKAALGLK
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 chain1kh9 Chain A Residue 453 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kh9 Artificial evolution of an enzyme active site: structural studies of three highly active mutants of Escherichia coli alkaline phosphatase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S102 R166 H412
Binding residue
(residue number reindexed from 1)		S97 R161 H407
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D51 S102 D153 T155 R166 E322 D327 K328 H331 D369 H370 H412
Catalytic site (residue number reindexed from 1) D46 S97 D148 T150 R161 E317 D322 K323 H326 D364 H365 H407
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:1kh9, PDBe:1kh9, PDBj:1kh9
PDBsum1kh9
PubMed11884134
UniProtP00634|PPB_ECOLI Alkaline phosphatase (Gene Name=phoA)

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