Structure of PDB 1ni1 Chain A Binding Site BS01

Receptor Information
>1ni1 Chain A (length=312) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFR
AVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNY
ITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQ
HRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRA
VLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQP
SHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKE
YWRYIGRSLQSK
Ligand information
Ligand IDHFP
InChIInChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
InChIKeyIJNCEETVCWDDQB-KFWWJZLASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CCC[CH](C)CCC[CH](C)C[CH](O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)CC(CCCC(C)CCCC(C)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)CCCC(C)C[C@@H](O)P(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)CCCC(C)CC(O)P(=O)(O)O
FormulaC15 H33 O4 P
NameALPHA-HYDROXYFARNESYLPHOSPHONIC ACID
ChEMBL
DrugBankDB07895
ZINCZINC000006762173
PDB chain1ni1 Chain B Residue 501 [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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PDB1ni1 Discovery of potent imidazole and cyanophenyl containing farnesyltransferase inhibitors with improved oral bioavailability.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K164 Y166 Y200
Binding residue
(residue number reindexed from 1)		K110 Y112 Y146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K164
Catalytic site (residue number reindexed from 1) K110
Enzyme Commision number 2.5.1.58: protein farnesyltransferase.
2.5.1.59: protein geranylgeranyltransferase type I.
Gene Ontology
Molecular Function
GO:0008318 protein prenyltransferase activity
Biological Process
GO:0018342 protein prenylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ni1, PDBe:1ni1, PDBj:1ni1
PDBsum1ni1
PubMed12699757
UniProtQ04631|FNTA_RAT Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (Gene Name=Fnta)

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