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BioLiP

Structure of PDB 1i48 Chain C Binding Site BS03

Receptor Information
>1i48 Chain C (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 IDCCO
InChIInChI=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)
InChIKeyBGDMJXZYDKFEGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CSc1onc(n1)c2cccc(Cl)c2
ACDLabs 10.04Clc1cccc(c1)c2nc(SCC(=O)O)on2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)c2nc(on2)SCC(=O)O
FormulaC10 H7 Cl N2 O3 S
NameCARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
ChEMBL
DrugBankDB03928
ZINCZINC000003581238
PDB chain1i48 Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1i48 Crystal structures of cystathionine gamma-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		Y163 R164 A386 P387 S388 F389 D397 S403 R423 S425
Binding residue
(residue number reindexed from 1)		Y114 R115 A337 P338 S339 F340 D348 S354 R374 S376
Annotation score1
Binding affinityPDBbind-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

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Molecular Function
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Biological Process
External links

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