Structure of PDB 3k8c Chain B Binding Site BS01

Receptor Information

>3k8c Chain B (length=151) Species: 353153 (Trypanosoma cruzi strain CL Brener)

TRRVAIGTDHPAFAIHENLILYVKEAGDEFVPVYCGPKTAESVDYPDFAS
RVAEMVARKEVEFGVLACGSGIGMSIAANKVPGVRAALCHDHYTAAMSRI
HNDANIVCVGERTTGVEVIREIIITFLQTPFSGEERHVRRIEKIRAIEAS
H

Ligand information

• Ligand ID: RES
• InChI: InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
• InChIKey: JJQQOJRGUHNREK-PWNYCUMCSA-N
• SMILES:
  CACTVS 3.341: ONC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
  CACTVS 3.341: ONC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(C(=O)NO)O)O)OP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OCC(O)C(O)C(=O)NO
  OpenEye OEToolkits 1.5.0: C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O
• Formula: C4 H10 N O8 P
• Name: 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
• ChEMBL: CHEMBL116018
• DrugBank: DB04496
• PDB chain: 3k8c Chain A Residue 160

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k8c Structures of type B ribose 5-phosphate isomerase from Trypanosoma cruzi shed light on the determinants of sugar specificity in the structural family.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): H102 N103 R137 R141
• Binding residue (residue number reindexed from 1): H101 N102 R136 R140
• Annotation score: 2
• Binding affinity: PDBbind-CN: -logKd/Ki=2.92,Ki=1.2mM

Enzymatic activity

• Catalytic site (original residue number in PDB): D10 C69 S71 H102 H138
• Catalytic site (residue number reindexed from 1): D9 C68 S70 H101 H137
• Enzyme Commision number: 5.3.1.6: ribose-5-phosphate isomerase.

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:3k8c, PDBe:3k8c, PDBj:3k8c
• PDBsum: 3k8c
• PubMed: 21205211
• UniProt: Q4CQE2