Structure of PDB 5qt9 Chain A Binding Site BS01

Receptor Information
>5qt9 Chain A (length=325) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLSGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDPD
VTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQL
YDVTSMFDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMG
VTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLA
KASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVK
ELIEKLRLCSPGFAASVETLWGKTY
Ligand information
Ligand IDPJ4
InChIInChI=1S/C14H18ClN3/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)10-13(15)16-14/h2-5,14H,6-10H2,1H3
InChIKeyCNZUDFLBFGHIKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2c3ccccc3CC(=N2)Cl
ACDLabs 12.01c12C(N=C(Cl)Cc1cccc2)N3CCN(CC3)C
CACTVS 3.385CN1CCN(CC1)[CH]2N=C(Cl)Cc3ccccc23
CACTVS 3.385CN1CCN(CC1)[C@H]2N=C(Cl)Cc3ccccc23
FormulaC14 H18 Cl N3
Name(1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline
ChEMBL
DrugBank
ZINC
PDB chain5qt9 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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PDB5qt9 T. brucei FPPS in complex with CID 23155989
Resolution2.199 Å
Binding residue
(original residue number in PDB)		M7 D11 D40 L44
Binding residue
(residue number reindexed from 1)		M7 D11 D40 L44
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 D152 K174 F213 D217 D218
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:5qt9, PDBe:5qt9, PDBj:5qt9
PDBsum5qt9
PubMed
UniProtQ86C09

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