Structure of PDB 4jbl Chain B Binding Site BS01

Receptor Information
>4jbl Chain B (length=335) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQISISSPRKRIYHNILETIGGTPLVELHGVTEHPRIKKGTRILVKLEYF
NPMSSVKDRVGFNIVYQAIKDGRLKPGMEIIESTSGNTGIALCQAGAVFG
YRVNIAMPSTMSVERQMIMKAFGAELILTEGKKGMPGAIEEVNKMIKENP
GKYFVANQFGNPDNTAAHHYTANEIWEDTDGEVDIVVSAVGTSGTVIGVA
EKLKEKKKGIKIIAVEPEESAVLEGKAKGPHGIQGIGAGFIPDIYKKEFV
DEIIPIKTQDAWKMARAVVKYDGIMCGMSSGAAILAGLKEAEKPENEGKT
IVIIVPSCGERYLSTDLYKIKDEGTKIQILDSLLN
Ligand information
Ligand IDMET
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyFFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSCC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CSCCC(C(=O)O)N
CACTVS 3.341CSCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCSC
FormulaC5 H11 N O2 S
NameMETHIONINE
ChEMBLCHEMBL42336
DrugBankDB00134
ZINCZINC000001532529
PDB chain4jbl Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jbl Molecular basis of ligand recognition by OASS from E. histolytica: insights from structural and molecular dynamics simulation studies
Resolution2.0 Å
Binding residue
(original residue number in PDB)		X58 T85 S86 N88 T89 M136 Q159 F160 G192 G236 I237 A239
Binding residue
(residue number reindexed from 1)		X57 T84 S85 N87 T88 M135 Q158 F159 G191 G235 I236 A238
Annotation score2
Binding affinityMOAD: Kd=0.54mM
PDBbind-CN: -logKd/Ki=3.27,Kd=0.54mM
Enzymatic activity
Catalytic site (original residue number in PDB) K58 S280
Catalytic site (residue number reindexed from 1) K57 S279
Enzyme Commision number 2.5.1.47: cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jbl, PDBe:4jbl, PDBj:4jbl
PDBsum4jbl
PubMed23747298
UniProtO15570

[Back to BioLiP]