Structure of PDB 4qfh Chain A Binding Site BS01

Receptor Information

>4qfh Chain A (length=610) Species: 5693 (Trypanosoma cruzi)

HHHMKDQYLKDLTVHLNESNAAPANTSMAVASFNMPHEITRRMRPLGVDA
DTSLTSCPSWRRLQELYEIHGSESILKNFDECKDRFQRYSLEVDLRSSDK
NFVFLDYSKTHINDEIKDVLFKLVEERGIRAFMRALFAGEKVNTAENRSV
LHIALRNRSNRPIFVNGHDVMPLVNKVLEQMKKLSEKVRRGEWKGQSGKP
IRHVVNIGIGGSDLGPMMACEALRPFSDRRISMHFVSNIDGTHLSEVLNL
VDLESTLFIIASKTFTTQETITNALSARNEFLKFLSSRGISEAGAVAKHF
VALSTNAEKVKEFGIDEENMFQFWDWVGGRYSLWSAIGLSVMISIGYDNF
VELLTGAHIMDEHFINAPTENNLPIILALVGIWYNNFFGSETQAILPYDQ
YLWRLPAYLQQLDMESNGKGATKNGRMVSTHTGPIIFGEAGTNGQHAFYQ
LIHQGTKLIPCDFIGAIQTQNYIGEHHRILMSNFFAQTEALMIGKTPEEV
KRELESAGGKSEDEIQLLIPQKTFTGGRPSNSLLVKALTPRALGAIIAMY
EHKVLVQGAIWGINSYDQWGVELGKLLAKSILLQLQPGQKVTNHDSSTNG
LIELFNERSH

Ligand information

• Ligand ID: G6P
• InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: NBSCHQHZLSJFNQ-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
  CACTVS 3.341: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
• Formula: C6 H13 O9 P
• Name: 6-O-phosphono-alpha-D-glucopyranose;
  ALPHA-D-GLUCOSE-6-PHOSPHATE;
  6-O-phosphono-alpha-D-glucose;
  6-O-phosphono-D-glucose;
  6-O-phosphono-glucose
• DrugBank: DB02007
• ZINC: ZINC000003875375
• PDB chain: 4qfh Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qfh Structure of a glucose-6-phosphate isomerase from Trypanosoma cruzi
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): I206 G208 S259 K260 T261 T264 E412 K572
• Binding residue (residue number reindexed from 1): I209 G211 S262 K263 T264 T267 E415 K575
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): K260 E266 G326 R327 E412 H443 K572
• Catalytic site (residue number reindexed from 1): K263 E269 G329 R330 E415 H446 K575
• 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:0051156 glucose 6-phosphate metabolic process
• GO:1901135 carbohydrate derivative metabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4qfh, PDBe:4qfh, PDBj:4qfh
• PDBsum: 4qfh
• UniProt: Q4E5N1