Structure of PDB 5qtj Chain A Binding Site BS01

Receptor Information
>5qtj 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 IDPJS
InChIInChI=1S/C14H13ClFN3O/c1-9-17-7-6-13(18-9)14(20)19(2)8-10-11(15)4-3-5-12(10)16/h3-7H,8H2,1-2H3
InChIKeyMOTYBLMYPYOWBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nccc(n1)C(=O)N(C)Cc2c(cccc2Cl)F
CACTVS 3.385CN(Cc1c(F)cccc1Cl)C(=O)c2ccnc(C)n2
ACDLabs 12.01Cc1nc(ccn1)C(N(Cc2c(F)cccc2Cl)C)=O
FormulaC14 H13 Cl F N3 O
NameN-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000048708335
PDB chain5qtj 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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PDB5qtj T. brucei FPPS in complex with CID 47256035
Resolution2.101 Å
Binding residue
(original residue number in PDB)		N49 T53 T217 Y218 P221 L222 M247 F251 L358
Binding residue
(residue number reindexed from 1)		N49 T53 T185 Y186 P189 L190 M215 F219 L326
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:5qtj, PDBe:5qtj, PDBj:5qtj
PDBsum5qtj
PubMed
UniProtQ86C09

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