Structure of PDB 1q54 Chain B Binding Site BS03

Receptor Information
>1q54 Chain B (length=180) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHVILLNAQGVPTGTLEKYAAHTADTRLHLAFSSWLFNAKGQLLVTRRAL
SKKAWPGVWTNSVAGHPQLGESNEDAVIRRCRYELGVEITPPESIYPDFR
YRATDPSGIVENEVCPVFAARTTSALQINDDEVMDYQWCDLADVLHGIDA
TPWAFSPWMVMQATNREARKRLSAFTQLKL
Ligand information
Ligand IDBHI
InChIInChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1
InChIKeyYKAYCWPQDPILSA-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@](CCO[P@](=O)(O)OP(=O)(O)O)(CBr)O
CACTVS 3.341C[C@](O)(CBr)CCO[P@@](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O
OpenEye OEToolkits 1.5.0CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O
CACTVS 3.341C[C](O)(CBr)CCO[P](O)(=O)O[P](O)(O)=O
FormulaC5 H13 Br O8 P2
Name4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
ChEMBLCHEMBL361403
DrugBankDB04170
ZINC
PDB chain1q54 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q54 Structure and mechanism of action of isopentenylpyrophosphate-dimethylallylpyrophosphate isomerase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		K21 R51 A67 G68 H69 R83 Y104 E114 E116
Binding residue
(residue number reindexed from 1)		K18 R48 A64 G65 H66 R80 Y101 E111 E113
Annotation score2
Binding affinityMOAD: Ki=1.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) H25 H32 A67 H69 E87 Y104 E114 E116 W161
Catalytic site (residue number reindexed from 1) H22 H29 A64 H66 E84 Y101 E111 E113 W158
Enzyme Commision number 5.3.3.2: isopentenyl-diphosphate Delta-isomerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004452 isopentenyl-diphosphate delta-isomerase activity
GO:0008270 zinc ion binding
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006974 DNA damage response
GO:0008299 isoprenoid biosynthetic process
GO:0050992 dimethylallyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q54, PDBe:1q54, PDBj:1q54
PDBsum1q54
PubMed12630859
UniProtQ46822|IDI_ECOLI Isopentenyl-diphosphate Delta-isomerase (Gene Name=idi)

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