Structure of PDB 1i48 Chain A Binding Site BS02
Receptor Information
>1i48 Chain A (length=396) Species:
4097
(Nicotiana tabacum) [
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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
Software
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
ChEMBL
DrugBank
DB03928
ZINC
ZINC000003581238
PDB chain
1i48 Chain A Residue 600 [
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Receptor-Ligand Complex Structure
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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 A386 P387 S388 D397 S403 R423 S425
Binding residue
(residue number reindexed from 1)
Y114 R115 A337 P338 S339 D348 S354 R374 S376
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=5.70,Ki=2.0uM
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
View graph for
Biological Process
External links
PDB
RCSB:1i48
,
PDBe:1i48
,
PDBj:1i48
PDBsum
1i48
PubMed
11518531
UniProt
Q9ZPL5
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