Structure of PDB 4knv Chain B Binding Site BS01

Receptor Information

>4knv Chain B (length=234) Species: 9606 (Homo sapiens)

MRAVFFDLDNTLIDTAGASRRGMLEVIKLLQSKYHYKEEAEIICDKVQVK
LSKECITDLRTSHWEEAIQETKGGAANRKLAEECYFLWKSTRLQHMTLAE
DVKAMLTELRKEVRLLLLTNGDRQTQREKIEACACQSYFDAVVVGGEQRE
EKPAPSIFYYCCNLLGVQPGDCVMVGDTLETDIQGGLNAGLKATVWINKN
GIVPLKSSPVPHYMVSSVLELPALLQSIDCLVPR

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  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-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 4knv Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4knv 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: 1.993 Å
• Binding residue (original residue number in PDB): D12 L13 D14 T131 N132 K164
• Binding residue (residue number reindexed from 1): D7 L8 D9 T119 N120 K152
• 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:4knv, PDBe:4knv, PDBj:4knv
• PDBsum: 4knv
• PubMed: 23747226
• UniProt: Q8TBE9|NANP_HUMAN N-acylneuraminate-9-phosphatase (Gene Name=NANP)