Structure of PDB 4gp2 Chain B Binding Site BS04

Receptor Information
>4gp2 Chain B (length=331) Species: 410359 (Pyrobaculum calidifontis JCM 11548) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVVSRLHQKYGAEVEKALVRYLSIGLAEDFREAVLYQVKTGGKRLRPLLT
LAAAEAVSGQWRPALPAAAIVELIHNYSLIYDDIIDRGDVRRGLPTVRKA
FGDNAAILVGIWYREAIEEAVLDTPKPTLFAKEVAEVIKAIDEGERLDIL
FEAAGRSDPYFVQARWREVTLDDYIKMVSLKTGALIAAAAKWGVLSVSDD
RGLAEAAWNFGMAAGVAFQIIDDVLDIYGDEIGKDIKEHKRGNAVVAVAL
SHLGEGERRRLLEILAREVVEEADVREAVALLDSVGAREEALRLAARYRE
EAERHLAKIPNNGTLKELLDFIVAREYAENL
Ligand information
Ligand IDDMA
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyCBIDRCWHNCKSTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CCOP(=O)(O)OP(=O)(O)O)C
ACDLabs 10.04O=P(OP(=O)(OC/C=C(/C)C)O)(O)O
OpenEye OEToolkits 1.5.0CC(=CCO[P@@](=O)(O)OP(=O)(O)O)C
CACTVS 3.341CC(C)=CCO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341CC(C)=CCO[P](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O7 P2
NameDIMETHYLALLYL DIPHOSPHATE
ChEMBLCHEMBL343480
DrugBankDB01785
ZINCZINC000008215740
PDB chain4gp2 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gp2 Crystal Structure of Isoprenoid Synthase from Pyrobaculum Calidifontis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S81 D85 R94 K184
Binding residue
(residue number reindexed from 1)		S78 D82 R91 K181
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K46 Y80 D85 D89 R94 L150 K179 F221 D225 D226
Catalytic site (residue number reindexed from 1) K43 Y77 D82 D86 R91 L147 K176 F218 D222 D223
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004311 farnesyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0033386 geranylgeranyl diphosphate biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4gp2, PDBe:4gp2, PDBj:4gp2
PDBsum4gp2
PubMed
UniProtA3MSH1

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