Structure of PDB 6r39 Chain A Binding Site BS01

Receptor Information
>6r39 Chain A (length=327) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLSPDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMD
DVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQ
LYDVTSMFDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDM
GVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFL
AKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQV
KELIEKLRLCSPGFAASVETLWGKTYK
Ligand information
Ligand IDBFH
InChIInChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyAKGLRHRNGGDMDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc3c2n(c(c3)C(=O)O)CC(=O)O
ACDLabs 12.01O=C(O)c3cc2c(c1ccccc1cc2)n3CC(=O)O
CACTVS 3.370OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
FormulaC15 H11 N O4
Name1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
ChEMBLCHEMBL1231307
DrugBank
ZINCZINC000058631253
PDB chain6r39 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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PDB6r39 Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K47 N49 R50 T217 Y218 K361
Binding residue
(residue number reindexed from 1)		K47 N49 R50 T180 Y181 K324
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 H91 D96 D100 D153 K175 F214 D218 D219
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:6r39, PDBe:6r39, PDBj:6r39
PDBsum6r39
PubMed
UniProtQ86C09

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