Structure of PDB 3kpd Chain A Binding Site BS02

Receptor Information

>3kpd Chain A (length=119) Species: 2190 (Methanocaldococcus jannaschii)

TLVKDILSKPPITAHSNISIMEAAKILIKHNINHLPIVDEHGKLVGIITS
WDIAKALAQNKKTIEEIMTRNVITAHEDEPVDHVAIKMSKYNISGVPVVD
DYRRVVGIVTSEDISRLFG

Ligand information

• Ligand ID: MTA
• InChI: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
• InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
  CACTVS 3.341: CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
• Formula: C11 H15 N5 O3 S
• Name: 5'-DEOXY-5'-METHYLTHIOADENOSINE
• ChEMBL: CHEMBL277041
• DrugBank: DB02282
• ZINC: ZINC000004228245
• PDB chain: 3kpd Chain A Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kpd Binding of S-Methyl-5'-Thioadenosine and S-Adenosyl-l-Methionine to Protein MJ0100 Triggers an Open-to-Closed Conformational Change in Its CBS Motif Pair.
• Resolution: 2.91 Å
• Binding residue (original residue number in PDB): I434 W438 D439 T456 V459 I460 I480
• Binding residue (residue number reindexed from 1): I47 W51 D52 T69 V72 I73 I93
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.8.1.16: L-aspartate semialdehyde sulfurtransferase.

External links

• PDB: RCSB:3kpd, PDBe:3kpd, PDBj:3kpd
• PDBsum: 3kpd
• PubMed: 20026078
• UniProt: Q57564|ASST_METJA L-aspartate semialdehyde sulfurtransferase (Gene Name=MJ0100)