Structure of PDB 5il3 Chain A Binding Site BS02

Receptor Information

>5il3 Chain A (length=536) Species: 4097 (Nicotiana tabacum)

IVRPVADFSPSLWGDQFLSFSIKNQVAEKYAKEIEALKEQTRNMLLATGM
KLADTLNLIDTIERLGISYHFEKEIDDILDQIYNQNSNCNDLCTSALQFR
LLRQHGFNISPEIFSKFQDENGKFKESLASDVLGLLNLYEASHVRTHADD
ILEDALAFSTIHLESAAPHLKSPLREQVTHALEQCLHKGVPRVETRFFIS
SIYDKEQSKNNVLLRFAKLDFNLLQMLHKQELAQVSRWWKDLDFVTTLPY
ARDRVVECYFWALGVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKE
LEAYTDAIQRWDINEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIV
CHAIERMKEVVRNYNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSY
LGMKSATEQDFEWLSKNPKILEASVIICRVIDDTATYEVEKSRGQIATGI
ECCMRDYGISTKEAMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNL
ARIVEVTYIHNLDGYTHPEKVLKPHIINLLVDSIKI

Ligand information

• Ligand ID: 6BX
• InChI: InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/t7-/m0/s1
• InChIKey: NUFBIAUZAMHTSP-ZETCQYMHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: C1COCCN1CC(CS(=O)(=O)O)O
  CACTVS 3.385: O[CH](CN1CCOCC1)C[S](O)(=O)=O
  CACTVS 3.385: O[C@@H](CN1CCOCC1)C[S](O)(=O)=O
  OpenEye OEToolkits 2.0.4: C1COCCN1C[C@@H](CS(=O)(=O)O)O
  ACDLabs 12.01: O=S(O)(CC(CN1CCOCC1)O)=O
• Formula: C7 H15 N O5 S
• Name: (2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
• ZINC: ZINC000002149410
• PDB chain: 5il3 Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5il3 Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): I294 T401 T403 R441 D444 Y527
• Binding residue (residue number reindexed from 1): I282 T389 T391 R429 D432 Y515
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R264 W273 I294 D301 D305 T401 T402 T403 R441 D444 T448 E452 Y520 D525 Y527
• Catalytic site (residue number reindexed from 1): R252 W261 I282 D289 D293 T389 T390 T391 R429 D432 T436 E440 Y508 D513 Y515
• Enzyme Commision number: 4.2.3.61: 5-epiaristolochene synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0010333 terpene synthase activity
• GO:0016829 lyase activity
• GO:0016838 carbon-oxygen lyase activity, acting on phosphates
• GO:0046872 metal ion binding
• GO:0102698 5-epi-aristolochene synthase activity

Biological Process

• GO:0006720 isoprenoid metabolic process
• GO:0016102 diterpenoid biosynthetic process
• GO:0016114 terpenoid biosynthetic process
• GO:0051762 sesquiterpene biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:5il3, PDBe:5il3, PDBj:5il3
• PDBsum: 5il3
• UniProt: Q40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)