Structure of PDB 1t5h Chain X Binding Site BS01

Receptor Information

>1t5h Chain X (length=498) Species: 206162 (Alcaligenes sp. AL3007)

MQTVNEMLRRAATRAPDHCALAVPARGLRLTHAELRARVEAVAARLHADG
LRPQQRVAVVAPNSADVVIAILALHRLGAVPALLNPRLKSAELAELIKRG
EMTAAVIAVQVADAIFQSGSGARIIFLGDLVRDGEPYSYGPPIEDPQREP
AQPAFIFYTSGLPKAAIIPQRAAESRVLFMSTQVGLRHGRHNVVLGLMPL
YHVVGFFAVLVAALALDGTYVVVEEFRPVDALQLVQQEQVTSLFATPTHL
DALAAAAAHAGSSLKLDSLRHVTFAGATMPDAVLETVHQHLPGEKVNIYG
TTEAMNSLYMRQPKTGTEMAPGFFSEVRIVRIGGGVDEIVANGEEGELIV
AASDSAFVGYLNQPQATAEKLQDGWYRTSDVAVWTPEGTVRILGRVDDMI
ISGGENIHPSEIERVLGTAPGVTEVVVIGLADQRWGQSVTACVVPRLGET
LSADALDTFCRSSELADFKRPKRYFILDQLPKNALNKVLRRQLVQQVS

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1t5h Chain X Residue 999

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1t5h Crystal Structure of 4-Chlorobenzoate:CoA Ligase/Synthetase in the Unliganded and Aryl Substrate-Bound States
• Resolution: 2.002 Å
• Binding residue (original residue number in PDB): D483 Q484
• Binding residue (residue number reindexed from 1): D478 Q479
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.2.1.33: 4-chlorobenzoate--CoA ligase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003824 catalytic activity
• GO:0016874 ligase activity
• GO:0031956 medium-chain fatty acid-CoA ligase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006631 fatty acid metabolic process

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:1t5h, PDBe:1t5h, PDBj:1t5h
• PDBsum: 1t5h
• PubMed: 15236575
• UniProt: Q8GN86