Structure of PDB 6sii Chain A Binding Site BS01

Receptor Information
>6sii Chain A (length=328) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDN
PDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVG
QLYDVTSMFDDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTV
DMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVT
FLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAE
QVKELIEKLRLCSPGFAASVETLWGKTY
Ligand information
Ligand IDLEZ
InChIInChI=1S/C21H24ClN3/c22-18-5-3-4-16(12-18)13-23-19-8-10-25(11-9-19)15-17-14-24-21-7-2-1-6-20(17)21/h1-7,12,14,19,23-24H,8-11,13,15H2
InChIKeyZBFRXMWMJAMISF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(CNC2CCN(CC2)Cc3c[nH]c4ccccc34)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NCc4cccc(c4)Cl
FormulaC21 H24 Cl N3
Name~{N}-[(3-chlorophenyl)methyl]-1-(1~{H}-indol-3-ylmethyl)piperidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain6sii 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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PDB6sii T. brucei FPPS
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Q252 D255 M258 D259 D273 C279
Binding residue
(residue number reindexed from 1)		Q217 D220 M223 D224 D238 C244
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 H90 D95 D99 D154 K177 F216 D220 D221
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:6sii, PDBe:6sii, PDBj:6sii
PDBsum6sii
PubMed
UniProtQ86C09

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