Structure of PDB 2i6k Chain B Binding Site BS04

Receptor Information
>2i6k Chain B (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLDKQQVQLLAEMCILIDENDNKIGAETKKNCHLNENIEKGLLHRAFSVF
LFNTENKLLLQQRSDAKITFPGCFTNTCCSHPLSNPAELEESDALGVRRA
AQRRLKAELGIPLEEVPPEEINYLTRIHYKAQSDGIWGEHEIDYILLVRM
NVTLNPDPNEIKSYCYVSKEELKELLKKAASGEIKITPWFKIIAATFLFK
WWDNLNHLNQFVDHEKIYRM
Ligand information
Ligand IDEA2
InChIInChI=1S/C2H9NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h1-3H2,(H,7,8)(H2,4,5,6)
InChIKeyVOBNSQKMDIOJTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(COP(=O)(O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0C(CO[P@@](=O)(O)OP(=O)(O)O)N
CACTVS 3.341NCCO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341NCCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(O)(OP(=O)(OCCN)O)O
FormulaC2 H9 N O7 P2
NameAMINOETHANOLPYROPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain2i6k Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i6k Crystal structures of human IPP isomerase: new insights into the catalytic mechanism
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K36 R70 K74 C86 S87 H88 R111 E115 E148
Binding residue
(residue number reindexed from 1)		K29 R63 K67 C79 S80 H81 R104 E108 E141
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H51 C86 H88 E115 Y136 E146 E148 W196
Catalytic site (residue number reindexed from 1) H44 C79 H81 E108 Y129 E139 E141 W189
Enzyme Commision number 5.3.3.2: isopentenyl-diphosphate Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004452 isopentenyl-diphosphate delta-isomerase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0008299 isoprenoid biosynthetic process
GO:0009240 isopentenyl diphosphate biosynthetic process
GO:0050992 dimethylallyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2i6k, PDBe:2i6k, PDBj:2i6k
PDBsum2i6k
PubMed17137593
UniProtQ13907|IDI1_HUMAN Isopentenyl-diphosphate Delta-isomerase 1 (Gene Name=IDI1)

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