Structure of PDB 3egt Chain A Binding Site BS01

Receptor Information

>3egt Chain A (length=358) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR
GLTVIDVAESLLSLDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNS
VTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLC
RFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIV
KYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMD
CFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEK
VATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLW
GKTYKRQK

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

3egt Chain A Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3egt Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D103 D107
Binding residue (residue number reindexed from 1)	D94 D98
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	M1 E20 E22 D28 C43 K47 Y48 V54 I55 D56 V57 A58 L62 H98 D103 D107 R112 R160 T167 D175 D188 Y211 K212 F251 D255 D256 V270 A277 A293 E297 S304 E308 E318
Catalytic site (residue number reindexed from 1)	M1 E20 E22 D28 C43 K47 Y48 V54 I55 D56 V57 A58 L62 H89 D94 D98 R103 R151 T158 D166 D179 Y202 K203 F242 D246 D247 V261 A268 A284 E288 S295 E299 E309
Enzyme Commision number	2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.

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:3egt, PDBe:3egt, PDBj:3egt
PDBsum	3egt
PubMed	19309137
UniProt	Q86C09

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