Structure of PDB 4m5l Chain A Binding Site BS04

Receptor Information

>4m5l Chain A (length=159) Species: 83333 (Escherichia coli K-12)

MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQD
QPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIM
LFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHT
RAFDKLNKW

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 4m5l Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4m5l The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.
• Resolution: 1.094 Å
• Binding residue (original residue number in PDB): G26 I28 S31
• Binding residue (residue number reindexed from 1): G27 I29 S32
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R82 R92 D95 D97
• Catalytic site (residue number reindexed from 1): R83 R93 D96 D98
• Enzyme Commision number: 2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003848 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity
• GO:0005524 ATP binding
• GO:0016301 kinase activity

Biological Process

• GO:0009396 folic acid-containing compound biosynthetic process
• GO:0016310 phosphorylation
• GO:0046654 tetrahydrofolate biosynthetic process
• GO:0046656 folic acid biosynthetic process

External links

• PDB: RCSB:4m5l, PDBe:4m5l, PDBj:4m5l
• PDBsum: 4m5l
• PubMed: 24613625
• UniProt: P26281|HPPK_ECOLI 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Gene Name=folK)