Structure of PDB 4rxd Chain A Binding Site BS01

Receptor Information

>4rxd Chain A (length=355) Species: 5691 (Trypanosoma brucei)

MQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGL
TVIDVAESLLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTR
RGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFN
RVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYK
TAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFT
PPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVAT
VRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKT
YKRQK

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4rxd Chain A Residue 1401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rxd Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D103 D107
• Binding residue (residue number reindexed from 1): D91 D95
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K47 H98 D103 D107 R112 D175 K212 F251 D255 D256
• Catalytic site (residue number reindexed from 1): K45 H86 D91 D95 R100 D163 K200 F239 D243 D244

Gene Ontology

Molecular Function

• GO:0004161 dimethylallyltranstransferase activity
• GO:0004337 geranyltranstransferase activity
• GO:0004659 prenyltransferase activity
• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0046872 metal ion binding

Biological Process

• GO:0008299 isoprenoid biosynthetic process
• GO:0045337 farnesyl diphosphate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4rxd, PDBe:4rxd, PDBj:4rxd
• PDBsum: 4rxd
• PubMed: 25815158
• UniProt: Q86C09