Structure of PDB 1i48 Chain L Binding Site BS03

Receptor Information

>1i48 Chain L (length=396) Species: 4097 (Nicotiana tabacum)

YASFLNSDGSVAIHAGERLGRGIVTDAITTPVVNTSAYFFNKTSELIDFK
EKRRASFEYGRYGNPTTVVLEEKISALEGAESTLLMASGMCASTVMLLAL
VPAGGHIVTTTDCYRKTRIFIETILPKMGITATVIDPADVGALELALNQK
KVNLFFTESPTNPFLRCVDIELVSKLCHEKGALVCIDGTFATPLNQKALA
LGADLVLHSATKFLGGHNDVLAGCISGPLKLVSEIRNLHHILGGALNPNA
AYLIIRGMKTLHLRVQQQNSTALRMAEILEAHPKVRHVYYPGLQSHPEHH
IAKKQMTGFGGAVSFEVDGDLLTTAKFVDALKIPYIAPSFGGCESIVDQP
AIMSYWDLSQSDRAKYGIMDNLVRFSFGVEDFDDLKADILQALDSI

Ligand information

• Ligand ID: CCO
• InChI: InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: BGDMJXZYDKFEGJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(=O)CSc1onc(n1)c2cccc(Cl)c2
  ACDLabs 10.04: Clc1cccc(c1)c2nc(SCC(=O)O)on2
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O
• Formula: C10 H7 Cl N2 O3 S
• Name: CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
• DrugBank: DB03928
• ZINC: ZINC000003581238
• PDB chain: 1i48 Chain L Residue 611

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i48 Crystal structures of cystathionine gamma-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor.
• Resolution: 3.25 Å
• Binding residue (original residue number in PDB): Y163 R164 S388 F389 S403 R423 S425
• Binding residue (residue number reindexed from 1): Y114 R115 S339 F340 S354 R374 S376
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R110 Y163 D236 K261
• Catalytic site (residue number reindexed from 1): R61 Y114 D187 K212
• Enzyme Commision number: 4.2.99.9: Transferred entry: 2.5.1.48.

Gene Ontology

Molecular Function

• GO:0003962 cystathionine gamma-synthase activity
• GO:0030170 pyridoxal phosphate binding

Biological Process

• GO:0009086 methionine biosynthetic process
• GO:0019346 transsulfuration

External links

• PDB: RCSB:1i48, PDBe:1i48, PDBj:1i48
• PDBsum: 1i48
• PubMed: 11518531
• UniProt: Q9ZPL5