Structure of PDB 5qtf Chain A Binding Site BS01

Receptor Information
>5qtf Chain A (length=330) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLSGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNS
HPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAV
GQLYDVTSMFDSNDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEAL
PTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWL
AVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAA
VAEQVKELIEKLRLCSPGFAASVETLWGKT
Ligand information
Ligand IDPK7
InChIInChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2
InChIKeyLQAUXDMGRBWDIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1ccc(F)c(Cl)c1
ACDLabs 12.01C(c1ccc(F)c(c1)Cl)N
OpenEye OEToolkits 2.0.6c1cc(c(cc1CN)Cl)F
FormulaC7 H7 Cl F N
Name1-(3-chloro-4-fluorophenyl)methanamine
ChEMBL
DrugBank
ZINCZINC000000167020
PDB chain5qtf Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qtf T. brucei FPPS in complex with CID 144539
Resolution1.783 Å
Binding residue
(original residue number in PDB)		V257 F261 E318 Q323
Binding residue
(residue number reindexed from 1)		V225 F229 E286 Q291
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K47 H98 D103 D107 D175 K212 F251 D255 D256
Catalytic site (residue number reindexed from 1) K47 H89 D94 D98 D155 K180 F219 D223 D224
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5qtf, PDBe:5qtf, PDBj:5qtf
PDBsum5qtf
PubMed
UniProtQ86C09

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