Structure of PDB 6r37 Chain A Binding Site BS01

Receptor Information
>6r37 Chain A (length=329) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNPD
VTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQL
YDVTSMFDSNDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTV
DMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVT
FLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAE
QVKELIEKLRLCSPGFAASVETLWGKTYK
Ligand information
Ligand ID3N2
InChIInChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChIKeyQQKKTOPRRGBBCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c(cs2)CC(=O)O
CACTVS 3.370OC(=O)Cc1csc2ccc(Cl)cc12
ACDLabs 12.01O=C(O)Cc1c2cc(Cl)ccc2sc1
FormulaC10 H7 Cl O2 S
Name(5-chloro-1-benzothiophen-3-yl)acetic acid
ChEMBLCHEMBL1230159
DrugBank
ZINCZINC000000162019
PDB chain6r37 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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PDB6r37 Targeting Trypanosoma brucei FPPS by Fragment-based drug discovery
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N49 R50 T217 F251 L358 K361
Binding residue
(residue number reindexed from 1)		N49 R50 T182 F216 L323 K326
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 H88 D93 D97 D152 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:6r37, PDBe:6r37, PDBj:6r37
PDBsum6r37
PubMed
UniProtQ86C09

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