Structure of PDB 7t08 Chain B Binding Site BS05

Receptor Information
>7t08 Chain B (length=485) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATEFTPSVYSLVSKPLPSNSRPSATLDEQAETEDLISQLFDLTADPNALV
SEHGKRYSGLRKQEHTQFLASSFFQLPGKFVSLDASRPWLVFWTVHSLDL
LGVALDQGTKDRVVSTLLHFLSPKGGFGGGPANSQIPHLLPTYASVCSLA
IAGNDSSTGGWKDLAAARQSIYEFFMRCKRPDGGFVVCEGGEVDVRGTYC
LLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPEPSCRVSMA
EAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEGGG
FRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVIPPIFNRVALQEFT
LVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTVSS
NRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEGGE
IIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQE
Ligand information
Ligand IDXO1
InChIInChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKeyWRNSPFWIUHUJNC-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(C#N)c(c3)F)cc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4
CACTVS 3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc(OC(F)(F)F)c4
FormulaC27 H27 F4 N5 O2
Name4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
ChEMBLCHEMBL5189765
DrugBank
ZINC
PDB chain7t08 Chain B Residue 628 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7t08 Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
Resolution1.803 Å
Binding residue
(original residue number in PDB)		W90 R197 D323 C325 D407 Y409 H410
Binding residue
(residue number reindexed from 1)		W89 R196 D310 C312 D373 Y375 H376
Annotation score1
Enzymatic activity
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: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:7t08, PDBe:7t08, PDBj:7t08
PDBsum7t08
PubMed36218371
UniProtT2BPA1

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