Structure of PDB 4mbg Chain B Binding Site BS01

Receptor Information
>4mbg Chain B (length=445) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHPGIPALFREPPLIHDLLSTETTELQSETVNKCLPLLKGIHNSQKGPFN
KYGIPALQRKDHLEYLYDSLEDYPASFVALDASRPWMVYWALAGLCLLGE
DVTRFRERVISTFTAAQNSTGGIGGGHGQMSHVASSYAAVLSIAMVGGEE
AFKLIDRKAMWKWLGKLKQPDGGFTVCEGGEEDVRGAYCAMVVHALLDLP
LALPPEAEARQNGLETFTDGLPEYLSRCQTYEGGISGSPGSEAHGAYAFC
ALACLCLLGRPEVVVPRYMNIATLLPWLSARQYAPEGGFSGRTNKLVDGC
YSHWVGNCWPLVQAALDGTQPLRSSVGNLYSREGLTRYILSCCQCKLGGL
RDKPGKHPDSYHTCYALTGLSTVQYYHYCTDSSVSSFSSAFSWKHDPNFA
SDGQGSDIGVFTENDRLVPFHPIFVIPHKSAEDIRVWFENQSFDL
Ligand information
Ligand IDFPP
InChIInChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyVWFJDQUYCIWHTN-YFVJMOTDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC/C=C(/CC\C=C(/C)CC\C=C(/C)C)C)(OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O7 P2
NameFARNESYL DIPHOSPHATE
ChEMBLCHEMBL69330
DrugBankDB07780
ZINCZINC000012494625
PDB chain4mbg Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mbg Crystal structures of the fungal pathogen Aspergillus fumigatus protein farnesyltransferase complexed with substrates and inhibitors reveal features for antifungal drug design.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		R252 Y255 H311 A313 R359 K362 Y368 W371
Binding residue
(residue number reindexed from 1)		R185 Y188 H244 A246 R292 K295 Y301 W304
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H311 R359 K362 D365 C367 Y368 D423 D430 H433
Catalytic site (residue number reindexed from 1) H244 R292 K295 D298 C300 Y301 D352 D359 H362
Enzyme Commision number 2.5.1.58: protein farnesyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004659 prenyltransferase activity
GO:0004660 protein farnesyltransferase activity
GO:0008270 zinc ion binding
GO:0008318 protein prenyltransferase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0018343 protein farnesylation
GO:0097354 prenylation
Cellular Component
GO:0005965 protein farnesyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mbg, PDBe:4mbg, PDBj:4mbg
PDBsum4mbg
PubMed24347326
UniProtQ4WPS9

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