Structure of PDB 3bqf Chain A Binding Site BS01

Receptor Information

>3bqf Chain A (length=167) Species: 122587 (Neisseria meningitidis Z2491)

MNTRTIYLAGGSFWGLEAYFQRIDGVVDAVSGYANGNTKNPSYEDVSYRH
TGHAETVKVTYDADKLSLDDILQYFFRVVDPTSLNKQGNDTGTQYRSGVY
YTDPAEKAVIAAALKREQQKYQLPLVVENEPLKNFYDAEEYHQDYLIKNP
NGYCHIDIRKADEPLPG

Ligand information

• Ligand ID: SSM
• InChI: InChI=1S/C8H16N2O3S/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H,9,12)(H,10,11)/t7-,14-/m0/s1
• InChIKey: HOKSMYPIXLKSMM-WJWGPLDTSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H](CC[S@@](=O)C)C(=O)NC
  CACTVS 3.341: CNC(=O)[C@H](CC[S@](C)=O)NC(C)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC(CCS(=O)C)C(=O)NC
  CACTVS 3.341: CNC(=O)[CH](CC[S](C)=O)NC(C)=O
  ACDLabs 10.04: O=C(NC(C(=O)NC)CCS(=O)C)C
• Formula: C8 H16 N2 O3 S
• Name: (2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide
• ZINC: ZINC000056874082
• PDB chain: 3bqf Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bqf A structural analysis of the catalytic mechanism of methionine sulfoxide reductase A from Neisseria meningitidis
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): S207 F208 W209 Y238 E250 Y290
• Binding residue (residue number reindexed from 1): S12 F13 W14 Y43 E55 Y95
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S207 Y238 E250 D285 Y290 C349 E358
• Catalytic site (residue number reindexed from 1): S12 Y43 E55 D90 Y95 C154 E163
• Enzyme Commision number: 1.8.4.11: peptide-methionine (S)-S-oxide reductase.
  1.8.4.12: peptide-methionine (R)-S-oxide reductase.

Gene Ontology

Molecular Function

• GO:0008113 peptide-methionine (S)-S-oxide reductase activity

External links

• PDB: RCSB:3bqf, PDBe:3bqf, PDBj:3bqf
• PDBsum: 3bqf
• PubMed: 18255097
• UniProt: Q9JWM8|MSRAB_NEIMA Peptide methionine sulfoxide reductase MsrA/MsrB (Gene Name=msrAB)