Structure of PDB 4umj Chain A Binding Site BS03

Receptor Information
>4umj Chain A (length=269) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAAYQARCQARVDAALDALFVAPREELQRLYEAMRYSVMNGGKRVRPLLA
YAACEALGGAPQRADAAACAVELIHAYSLVHDDLPAMDDDDLRRGQPTTH
RAFDEATAILAADGLQALAFEVLADTRRNPQEHAVCLEMLTRLARAAGSA
GMVGGQAIDLGSLDQAALEVMHRHKTGALIEASVRLGALASGRAEPASLA
ALERYAEAIGLAFQVQDDILDVPTYPALLGLEAAKGYALELRDLALAALD
GFPPSADPLRQLARYIVER
Ligand information
Ligand IDBFQ
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
FormulaC9 H23 N O7 P2
NameIBANDRONATE;
[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
ChEMBLCHEMBL997
DrugBankDB00710
ZINCZINC000001533877
PDB chain4umj Chain A Residue 1297 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4umj Structural Characterization of Substrate and Inhibitor Binding to Farnesyl Pyrophosphate Synthase from Pseudomonas Aeruginosa.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S79 D83 R94 M153 Q157 K180
Binding residue
(residue number reindexed from 1)		S78 D82 R93 M152 Q156 K175
Annotation score1
Binding affinityMOAD: ic50=2.7uM
PDBbind-CN: -logKd/Ki=5.57,IC50=2.7uM
Enzymatic activity
Enzyme Commision number 2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4umj, PDBe:4umj, PDBj:4umj
PDBsum4umj
PubMed25760619
UniProtQ9HWY4

[Back to BioLiP]