Structure of PDB 6sj8 Chain A Binding Site BS01

Receptor Information

>6sj8 Chain A (length=305) Species: 272564 (Desulfitobacterium hafniense DCB-2)

FKFTAQQHVYDINGVKVGGQPGEYPTVLIGSIFYRGHKIVSDGQKGIFDK
DAAKALLDQEAELSAETGNPFIIDVLGESVEALTKYVEFILENTTAPFLL
DSISPDVRVGALKNLGKDPEIQKRLIYNSIEEHYTEEELAAIKEAGLKTA
VILAFSKKALKPNARIDLLQGKDDKEGLIAAAKRAGIEQFLVDPGVLDVA
SNSWTTEAINVVKEQFGYPGGCAPSNAVYLWKKMRSKGTPFFEVAGAAVF
TYPITQGADFILYGPMMNAPWVYRAIATTDAMIAYNNKLTGVKMGTTEHP
LLKIF

Ligand information

• Ligand ID: 44V
• InChI: InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
• InChIKey: HWOZEJJVUCALGB-VKHMYHEASA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 1.9.2: C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
  OpenEye OEToolkits 1.9.2: CC1CNC2=C(N1)C(=O)NC(=N2)N
  ACDLabs 12.01: O=C1C2=C(N=C(N)N1)NCC(N2)C
  CACTVS 3.385: C[CH]1CNC2=C(N1)C(=O)NC(=N2)N
• Formula: C7 H11 N5 O
• Name: (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
• ZINC: ZINC000013508950
• PDB chain: 6sj8 Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sj8 Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): N129 D194 A224
• Binding residue (residue number reindexed from 1): N128 D193 A223
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.86: Transferred entry: 7.2.1.4.

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0030269 tetrahydromethanopterin S-methyltransferase activity

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0032259 methylation
• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:6sj8, PDBe:6sj8, PDBj:6sj8
• PDBsum: 6sj8
• PubMed: 31518049
• UniProt: B8FUR2