Structure of PDB 1i43 Chain A Binding Site BS02

Receptor Information
>1i43 Chain A (length=396) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YASFLNSDGSVAIHAGERLGRGIVTDAITTPVVNTSAYFFNKTSELIDFK
EKRRASFEYGRYGNPTTVVLEEKISALEGAESTLLMASGMCASTVMLLAL
VPAGGHIVTTTDCYRKTRIFIETILPKMGITATVIDPADVGALELALNQK
KVNLFFTESPTNPFLRCVDIELVSKLCHEKGALVCIDGTFATPLNQKALA
LGADLVLHSATKFLGGHNDVLAGCISGPLKLVSEIRNLHHILGGALNPNA
AYLIIRGMKTLHLRVQQQNSTALRMAEILEAHPKVRHVYYPGLQSHPEHH
IAKKQMTGFGGAVSFEVDGDLLTTAKFVDALKIPYIAPSFGGCESIVDQP
AIMSYWDLSQSDRAKYGIMDNLVRFSFGVEDFDDLKADILQALDSI
Ligand information
Ligand IDPMC
InChIInChI=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)
InChIKeyROSWJUKEABEPFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ncccc1C[P](O)(O)=O
ACDLabs 10.04O=C(O)c1ncccc1CP(=O)(O)O
OpenEye OEToolkits 1.5.0c1cc(c(nc1)C(=O)O)CP(=O)(O)O
FormulaC7 H8 N O5 P
Name3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID
ChEMBLCHEMBL354773
DrugBankDB04406
ZINC
PDB chain1i43 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i43 Crystal structures of cystathionine gamma-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y163 K261 P387 S403 R423
Binding residue
(residue number reindexed from 1)		Y114 K212 P338 S354 R374
Annotation score1
Binding affinityPDBbind-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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1i43, PDBe:1i43, PDBj:1i43
PDBsum1i43
PubMed11518531
UniProtQ9ZPL5

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