Structure of PDB 1i43 Chain A Binding Site BS04

Receptor Information

>1i43 Chain A (length=396) Species: 4097 (Nicotiana tabacum)

YASFLNSDGSVAIHAGERLGRGIVTDAITTPVVNTSAYFFNKTSELIDFK
EKRRASFEYGRYGNPTTVVLEEKISALEGAESTLLMASGMCASTVMLLAL
VPAGGHIVTTTDCYRKTRIFIETILPKMGITATVIDPADVGALELALNQK
KVNLFFTESPTNPFLRCVDIELVSKLCHEKGALVCIDGTFATPLNQKALA
LGADLVLHSATKFLGGHNDVLAGCISGPLKLVSEIRNLHHILGGALNPNA
AYLIIRGMKTLHLRVQQQNSTALRMAEILEAHPKVRHVYYPGLQSHPEHH
IAKKQMTGFGGAVSFEVDGDLLTTAKFVDALKIPYIAPSFGGCESIVDQP
AIMSYWDLSQSDRAKYGIMDNLVRFSFGVEDFDDLKADILQALDSI

Ligand information

• Ligand ID: PMC
• InChI: InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
• InChIKey: ROSWJUKEABEPFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(=O)c1ncccc1C[P](O)(O)=O
  ACDLabs 10.04: O=C(O)c1ncccc1CP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1cc(c(nc1)C(=O)O)CP(=O)(O)O
• Formula: C7 H8 N O5 P
• Name: 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID
• ChEMBL: CHEMBL354773
• DrugBank: DB04406
• PDB chain: 1i43 Chain C Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i43 Crystal structures of cystathionine gamma-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): E107 Y111
• Binding residue (residue number reindexed from 1): E58 Y62
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.70,Ki=200uM

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:1i43, PDBe:1i43, PDBj:1i43
• PDBsum: 1i43
• PubMed: 11518531
• UniProt: Q9ZPL5