Structure of PDB 3pr3 Chain A Binding Site BS01

Receptor Information

>3pr3 Chain A (length=578) Species: 36329 (Plasmodium falciparum 3D7)

NMEITNLKSYKELVTLSAEEKTKDLKDYLNDKNRSESLIKKFKNFYMDLS
RQRYSEKTLNKLVEYAEEVELKKKVEKTFMGEKVNMTENRSVLHTALRIP
IEKINTHKIIIDNKNVLEDVHGVLKKIEKYSDDIRNGVIKTCKNTKFKNV
ICIGIGGSYLGTEFVYEAMKYYYYNMELNKNEKDQVNNFNNNYDQDNVFN
VRFLANVDPNDVNRAIQNLDQYDTLVIIISKTFTTAETMLNARSIKKWLS
LKIKDDENLSKHMVAVSTNLKLTDEFGISRDNVFEFWDWVGGRFSVTSSV
GILPLSIAFGYKNMRNFLNGCHDMDEHFLHADLKENIPVLLALTSFYNSH
FFDYKNVAILPYFQNLLKFSAHIQQLSMESNGKSVDRNNQPIHYNTCQVY
FGEPGTNGQHSFYQLIHQGQVIPVELIGFKHSHFPIKFDKEVVSNHDELM
TNFFAQADALAIGKTYEQVKEENEKNKMSPELLTHKVFNGNRPSTLLLFD
ELNFYTCGLLLSLYESRIVAEGFLLNINSFDQWGVELGKVLAKEVRNYFN
DTRNQKKSDNTYNFNESTKILLNYYLSK

Ligand information

• Ligand ID: F6P
• InChI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
• InChIKey: BGWGXPAPYGQALX-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)OCC1OC(O)(CO)C(O)C1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O
  CACTVS 3.341: OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
• Formula: C6 H13 O9 P
• Name: 6-O-phosphono-beta-D-fructofuranose;
  FRUCTOSE-6-PHOSPHATE;
  6-O-phosphono-beta-D-fructose;
  6-O-phosphono-D-fructose;
  6-O-phosphono-fructose
• ChEMBL: CHEMBL604196
• ZINC: ZINC000004096690
• PDB chain: 3pr3 Chain A Residue 580

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pr3 Crystal structure of Plasmodium falciparum glucose-6-phosphate isomerase (PF14_0341) in complex with fructose-6-phosphate
• Resolution: 2.45 Å
• Binding residue (original residue number in PDB): G158 S231 K232 T233 T236 Q376 E380
• Binding residue (residue number reindexed from 1): G157 S230 K231 T232 T235 Q375 E379
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): K232 E238 G293 R294 E380 H411 K540
• Catalytic site (residue number reindexed from 1): K231 E237 G292 R293 E379 H410 K539
• Enzyme Commision number: 5.3.1.9: glucose-6-phosphate isomerase.

Gene Ontology

Molecular Function

• GO:0004347 glucose-6-phosphate isomerase activity
• GO:0016853 isomerase activity
• GO:0048029 monosaccharide binding
• GO:0097367 carbohydrate derivative binding

Biological Process

• GO:0006094 gluconeogenesis
• GO:0006096 glycolytic process
• GO:0006098 pentose-phosphate shunt
• GO:0051156 glucose 6-phosphate metabolic process
• GO:1901135 carbohydrate derivative metabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3pr3, PDBe:3pr3, PDBj:3pr3
• PDBsum: 3pr3
• UniProt: Q8ILA4