Structure of PDB 4il5 Chain A Binding Site BS01

Receptor Information

>4il5 Chain A (length=336) Species: 5759 (Entamoeba histolytica)

EQISISSPRKRIYHNILETIGGTPLVELHGVTEHPRIKKGTRILVKLEYF
NPMSSVKDRVGFNIVYQAIKDGRLKPGMEIIESTSGNTGIALCQAGAVFG
YRVNIAMPSTMSVERQMIMKAFGAELILTEGKKGMPGAIEEVNKMIKENP
GKYFVANQFGNPDNTAAHHYTANEIWEDTDGEVDIVVSAVGTSGTVIGVA
EKLKEKKKGIKIIAVEPEESAVLEGKAKGPHGIQGIGAGFIPDIYKKEFV
DEIIPIKTQDAWKMARAVVKYDGIMCGMSSGAAILAGLKEAEKPENEGKT
IVIIVPSCGERYLSTDLYKIKDEGTKIQILDSLLNE

Ligand information

• Ligand ID: ILE
• InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
• InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC[C@H](C)[C@@H](C(=O)O)N
  OpenEye OEToolkits 1.5.0: CCC(C)C(C(=O)O)N
  CACTVS 3.341: CC[CH](C)[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C(C)CC
  CACTVS 3.341: CC[C@H](C)[C@H](N)C(O)=O
• Formula: C6 H13 N O2
• Name: ISOLEUCINE
• ChEMBL: CHEMBL1233584
• DrugBank: DB00167
• ZINC: ZINC000003581355
• PDB chain: 4il5 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4il5 Molecular basis of ligand recognition by OASS from E. histolytica: insights from structural and molecular dynamics simulation studies
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): X58 G87 T89 Q159 F160 G192 G236
• Binding residue (residue number reindexed from 1): X57 G86 T88 Q158 F159 G191 G235
• Annotation score: 2

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

External links

• PDB: RCSB:4il5, PDBe:4il5, PDBj:4il5
• PDBsum: 4il5
• PubMed: 23747298
• UniProt: O15570