Structure of PDB 4knw Chain B Binding Site BS01

Receptor Information

>4knw Chain B (length=240) Species: 9606 (Homo sapiens)

SRVRAVFFDLDNTLIDTAGASRRGMLEVIKLLQSKYHYKEEAEIICDKVQ
VKLSKECFHPYNTCITDLRTSHWEEAIQETKGGAANRKLAEECYFLWKST
RLQHMTLAEDVKAMLTELRKEVRLLLLTNGDRQTQREKIEACACQSYFDA
VVVGGEQREEKPAPSIFYYCCNLLGVQPGDCVMVGDTLETDIQGGLNAGL
KATVWINKNGIVPLKSSPVPHYMVSSVLELPALLQSIDCK

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4knw Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4knw Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.
• Resolution: 2.699 Å
• Binding residue (original residue number in PDB): D14 D16 D191
• Binding residue (residue number reindexed from 1): D9 D11 D186
• Annotation score: 1

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

External links

• PDB: RCSB:4knw, PDBe:4knw, PDBj:4knw
• PDBsum: 4knw
• PubMed: 23747226
• UniProt: Q8TBE9|NANP_HUMAN N-acylneuraminate-9-phosphatase (Gene Name=NANP)