Structure of PDB 7t0c Chain B Binding Site BS02

Receptor Information
>7t0c Chain B (length=487) 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
LLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPSSEPSCRVS
MAEAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEG
GGFRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVIPPIFNRVALQE
FTLVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTV
SSNRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEG
GEIIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQE
Ligand information
Ligand IDXN4
InChIInChI=1S/C26H28ClF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKeyPOBHWQSJZMJUAH-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F
CACTVS 3.385CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)cc3)c4cccc(OC(F)(F)F)c4
ACDLabs 12.01c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.7CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F
FormulaC26 H28 Cl F3 N4 O2
Name(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
ChEMBLCHEMBL5171383
DrugBank
ZINC
PDB chain7t0c Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t0c Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
Resolution1.903 Å
Binding residue
(original residue number in PDB)		W90 W94 D323 C325 D407 Y409 H410
Binding residue
(residue number reindexed from 1)		W89 W93 D312 C314 D375 Y377 H378
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:7t0c, PDBe:7t0c, PDBj:7t0c
PDBsum7t0c
PubMed36218371
UniProtT2BPA1

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