Structure of PDB 6b9s Chain A Binding Site BS01

Receptor Information

>6b9s Chain A (length=442) Species: 436308 (Nitrosopumilus maritimus SCM1)

PDSYLIRSGNNFLGILNDIKRRPEDAANELGVSIEEINSIISGKQKISPS
LIEKAVNIWPVNERDFYIVSDDCSSGILIMTSQDSIKSSRIMERAGKPYY
EYRDTAMSKTAPFRPEWILELCKVENNDPENPKAQWNNGHFMHQFTYFIG
EVNFYYKDPEGKKHVAIMNTGDSMYITPFTPHTFTTRDGASQNGLILALT
YGSKLTGDIQQELSSLSLDCGSQYALDFTNHENASLSLLEYYFELSNLTK
EKFAKRTNFSMETLADFFTKKKLPTFDELKIIAKALNVNSRDLMPNDLTE
SKVIVKTHDQCDHWKYPESGNYEFYELASTTALPHSKAFEIDVSSSEDLN
LDLKVGLHQYVYNIGDSALTINWNYENKTYQKSLNPGDSAYIKPFVPHNF
RGNGKILILRIGGKISGDSQRELSFVGRENTQRAISETMQWF

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 6b9s Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b9s Structural basis for methylphosphonate biosynthesis.
• Resolution: 2.373 Å
• Binding residue (original residue number in PDB): H148 Q152 H190
• Binding residue (residue number reindexed from 1): H140 Q144 H182
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.13.11.73: methylphosphonate synthase.

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0003700 DNA-binding transcription factor activity
• GO:0008198 ferrous iron binding
• GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription
• GO:0032923 organic phosphonate biosynthetic process

External links

• PDB: RCSB:6b9s, PDBe:6b9s, PDBj:6b9s
• PDBsum: 6b9s
• PubMed: 29217579
• UniProt: A9A1T2|MPNS_NITMS Methylphosphonate synthase (Gene Name=mpnS)