Structure of PDB 3b05 Chain C Binding Site BS02

Receptor Information
>3b05 Chain C (length=364) Species: 2286 (Saccharolobus shibatae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVNRKVEHVEIAAFENVDGLSSSTFLNDVILVHQGFPGISFSEINTKTK
FFRKEISVPVMVTGMTGGRNELGRINKIIAEVAEKFGIPMGVGSQRVAIE
KAEARESFAIVRKVAPTIPIIANLGMPQLVKGYGLKEFQDAIQMIEADAI
AVHLNPAQEVFQPEGEPEYQIYALEKLRDISKELSVPIIVKESGNGISME
TAKLLYSYGIKNFDTSGQGGTNWIAIEMIRDIRRGNWKAESAKNFLDWGV
PTAASIMEVRYSVPDSFLVGSGGIRSGLDAAKAIALGADIAGMALPVLKS
AIEGKESLEQFFRKIIFELKAAMMLTGSKDVDALKKTSIVILGKLKEWAE
YRGINLSIYEKVRK
Ligand information
Ligand IDIPE
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
InChIKeyNUHSROFQTUXZQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=C)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(OP(=O)(O)O)(OCC\C(=C)C)O
OpenEye OEToolkits 1.5.0CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O7 P2
Name3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
ISOPENTENYL PYROPHOSPHATE
ChEMBLCHEMBL356362
DrugBankDB04714
ZINCZINC000008215654
PDB chain3b05 Chain C Residue 701 [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]
PDB3b05 Covalent modification of reduced flavin mononucleotide in type-2 isopentenyl diphosphate isomerase by active-site-directed inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R7 K8 S96 R98 H155 Q160 S195 W225
Binding residue
(residue number reindexed from 1)		R5 K6 S94 R96 H153 Q158 S193 W223
Annotation score5
Enzymatic activity
Enzyme Commision number 5.3.3.2: isopentenyl-diphosphate Delta-isomerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004452 isopentenyl-diphosphate delta-isomerase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0070402 NADPH 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:3b05, PDBe:3b05, PDBj:3b05
PDBsum3b05
PubMed22158896
UniProtP61615|IDI2_SACSH Isopentenyl-diphosphate delta-isomerase (Gene Name=fni)

[Back to BioLiP]