Structure of PDB 6b9t Chain C Binding Site BS03

Receptor Information

>6b9t Chain C (length=447) Species: 436308 (Nitrosopumilus maritimus SCM1)

DSYLIRSGNNFLGILNDIKRRPEDAANELGVSIEEINSIISGKQKISPSL
IEKAVNIWPVNERDFYIVSDDCSSGILIMTSQDSIKSSRIMERAGKPYYE
YRDTAMSKTAPFRPEWILELCKVENNDPENPKAQWNNGHFMHQFTYFIGE
VNFYYKDPEGKKHVAIMNTGDSMYITPFTPHTFTTRDGASQNGLILALTY
GSKLTGDIQQELSSLSLDCGSQYALDFTNHENASLSLLEYYFELSNLTKE
KFAKRTNFSMETLADFFTKKKLPTFDELKIIAKALNVNSRDLMPNDLTES
KVIVKTHDQCDHWKYPESGNYEFYELASTTALPHSKAFEIDVSSSEDLNL
DLKVGLHQYVYNIGDSALTINWNYENKTYQKSLNPGDSAYIKPFVPHNFR
GNGKILILRIGGKISGDSQRELSFVGRENTQRAISETMQWFDPKGSN

Ligand information

• Ligand ID: 2HE
• InChI: InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
• InChIKey: SEHJHHHUIGULEI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OCC[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: C(CP(=O)(O)O)O
  ACDLabs 10.04: O=P(O)(O)CCO
• Formula: C2 H7 O4 P
• Name: (2-hydroxyethyl)phosphonic acid
• ChEMBL: CHEMBL1229938
• ZINC: ZINC000004097146
• PDB chain: 6b9t Chain D Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b9t Structural basis for methylphosphonate biosynthesis.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): K28 W449
• Binding residue (residue number reindexed from 1): K19 W440
• Annotation score: 5

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:6b9t, PDBe:6b9t, PDBj:6b9t
• PDBsum: 6b9t
• PubMed: 29217579
• UniProt: A9A1T2|MPNS_NITMS Methylphosphonate synthase (Gene Name=mpnS)