Structure of PDB 1ld8 Chain B Binding Site BS05

Receptor Information
>1ld8 Chain B (length=407) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNH
LVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDE
PIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTE
EAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNI
ITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRER
SLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALH
AQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYC
LSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFL
QKPVPGF
Ligand information
Ligand IDU49
InChIInChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
InChIKeyUSPFJPDEADLGIG-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N
CACTVS 3.341O=C1[CH]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34
CACTVS 3.341O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34
ACDLabs 10.04O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6
FormulaC26 H21 N5 O2
Name(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE;
COMPOUND 49
ChEMBLCHEMBL496879
DrugBankDB08674
ZINCZINC000003870365
PDB chain1ld8 Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ld8 3-Aminopyrrolidinone farnesyltransferase inhibitors: design of macrocyclic compounds with improved pharmacokinetics and excellent cell potency.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S599 W602 W606 R702 D797 C799 Y861 H862
Binding residue
(residue number reindexed from 1)		S83 W86 W90 R186 D281 C283 Y345 H346
Annotation score1
Binding affinityMOAD: ic50=3.5nM
PDBbind-CN: -logKd/Ki=8.46,IC50=3.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H748 R791 K794 D797 C799 Y800 D852 D859 H862
Catalytic site (residue number reindexed from 1) H232 R275 K278 D281 C283 Y284 D336 D343 H346
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:0005515 protein binding
GO:0008270 zinc ion binding
GO:0008318 protein prenyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006629 lipid metabolic process
GO:0018343 protein farnesylation
Cellular Component
GO:0005829 cytosol
GO:0005875 microtubule associated complex
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:1ld8, PDBe:1ld8, PDBj:1ld8
PDBsum1ld8
PubMed12036349
UniProtP49356|FNTB_HUMAN Protein farnesyltransferase subunit beta (Gene Name=FNTB)

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