Structure of PDB 2q80 Chain B Binding Site BS03

Receptor Information
>2q80 Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEM
LHNASLLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLT
LDHPDAVKLFTRQLLELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGL
FGLAVGLMQLFSDYKEDLKPLLNTLGLFFQIRDDYANLHSKSFCEDLTEG
KFSFPTIHAIWSRPESTQVQNILRQRTENIDIKKYCVHYLEDVGSFEYTR
NTLKELEAKAYKQIDARGGNPELVALVKHLSKMF
Ligand information
Ligand IDGRG
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+
InChIKeyOINNEUNVOZHBOX-QIRCYJPOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/C)/C)C
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OC/C=C(/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
FormulaC20 H36 O7 P2
NameGERANYLGERANYL DIPHOSPHATE
ChEMBLCHEMBL1229266
DrugBank
ZINCZINC000012495043
PDB chain2q80 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2q80 The crystal structure of human geranylgeranyl pyrophosphate synthase reveals a novel hexameric arrangement and inhibitory product binding
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L31 T53 D64 R73 Q126 K151 L155 A159 K212
Binding residue
(residue number reindexed from 1)		L26 T48 D59 R68 Q121 K146 L150 A154 K201
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.60,Ki=25uM
Enzymatic activity
Enzyme Commision number 2.5.1.-
2.5.1.1: dimethylallyltranstransferase.
2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
2.5.1.29: geranylgeranyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004311 farnesyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006720 isoprenoid metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0033384 geranyl diphosphate biosynthetic process
GO:0033386 geranylgeranyl diphosphate biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030018 Z disc
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2q80, PDBe:2q80, PDBj:2q80
PDBsum2q80
PubMed16698791
UniProtO95749|GGPPS_HUMAN Geranylgeranyl pyrophosphate synthase (Gene Name=GGPS1)

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