Structure of PDB 3kpc Chain A Binding Site BS01

Receptor Information

>3kpc Chain A (length=124) Species: 2190 (Methanocaldococcus jannaschii)

PITLVKDILSKPPITAHSNISIMEAAKILIKHNINHLPIVDEHGKLVGII
TSWDIAKALAQNKKTIEEIMTRNVITAHEDEPVDHVAIKMSKYNISGVPV
VDDYRRVVGIVTSEDISRLFGGKK

Ligand information

• Ligand ID: SAM
• InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  ACDLabs 10.04: [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 3kpc Chain A Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kpc 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: 1.79 Å
• Binding residue (original residue number in PDB): I434 W438 D439 T456 V459 I460 N479 I480 S481 G482
• Binding residue (residue number reindexed from 1): I49 W53 D54 T71 V74 I75 N94 I95 S96 G97
• Annotation score: 1

Enzymatic activity

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

External links

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