Structure of PDB 7t0d Chain B Binding Site BS02

Receptor Information
>7t0d Chain B (length=486) 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
LLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPSEPSCRVSM
AEAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEGG
GFRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVIPPIFNRVALQEF
TLVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTVS
SNRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEGG
EIIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQE
Ligand information
Ligand IDXO7
InChIInChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1
InChIKeyMMOUEYPUGKAJHU-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
ACDLabs 12.01c1ccc(cc1OC(F)(F)F)N2CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3
CACTVS 3.385CCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
OpenEye OEToolkits 2.0.7CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F
CACTVS 3.385CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4
FormulaC25 H26 Br F3 N4 O2
Name(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
ChEMBLCHEMBL5182735
DrugBank
ZINC
PDB chain7t0d 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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PDB7t0d Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
Resolution1.906 Å
Binding residue
(original residue number in PDB)		S87 W90 W94 D323 C325 Y409 H410
Binding residue
(residue number reindexed from 1)		S86 W89 W93 D311 C313 Y376 H377
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:7t0d, PDBe:7t0d, PDBj:7t0d
PDBsum7t0d
PubMed36218371
UniProtT2BPA1

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