Structure of PDB 4knv Chain A Binding Site BS01

Receptor Information
>4knv Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRAVFFDLDNTLIDTAGASRRGMLEVIKLLQSKYHYKEEAEIICDKVQVK
LSKECFHPYNTCITDLRTSHWEEAIQETKGGAANRKLAEECYFLWKSTRL
QHMTLAEDVKAMLTELRKEVRLLLLTNGDRQTQREKIEACACQSYFDAVV
VGGEQREEKPAPSIFYYCCNLLGVQPGDCVMVGDTLETDIQGGLNAGLKA
TVWINKNGIVPLKSSPVPHYMVSSVLELPALLQSIDCLVPR
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 chain4knv Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4knv Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.
Resolution1.993 Å
Binding residue
(original residue number in PDB)
D12 L13 D14 T131 N132 K164
Binding residue
(residue number reindexed from 1)
D7 L8 D9 T126 N127 K159
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.29: N-acylneuraminate-9-phosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0050124 N-acylneuraminate-9-phosphatase activity
Biological Process
GO:0006045 N-acetylglucosamine biosynthetic process
GO:0006055 CMP-N-acetylneuraminate biosynthetic process
GO:0044283 small molecule biosynthetic process
GO:0046380 N-acetylneuraminate biosynthetic process
GO:0070085 glycosylation
Cellular Component
GO:0005575 cellular_component
GO:0005829 cytosol

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:4knv, PDBe:4knv, PDBj:4knv
PDBsum4knv
PubMed23747226
UniProtQ8TBE9|NANP_HUMAN N-acylneuraminate-9-phosphatase (Gene Name=NANP)

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