Structure of PDB 2zcs Chain A Binding Site BS01

Receptor Information
>2zcs Chain A (length=284) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDS
IDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIA
FQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHET
HQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVY
QNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIE
ILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
Ligand information
Ligand IDB70
InChIInChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1
InChIKeyLBNUOQAEVSXSSE-UFRNLTNDSA-K
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K]
ACDLabs 10.04[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K]
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
CACTVS 3.341[K]O[P](=O)(O[K])[CH](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]
CACTVS 3.341[K]O[P](=O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]
FormulaC16 H16 K3 O6 P S
Nametripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
ChEMBL
DrugBankDB07424
ZINC
PDB chain2zcs Chain A Residue 640 [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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PDB2zcs A cholesterol biosynthesis inhibitor blocks Staphylococcus aureus virulence.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		H18 F22 F26 Y41 V137 G138 L145 A157 L160 G161 L164 Q165 N168 Y248
Binding residue
(residue number reindexed from 1)		H18 F22 F26 Y41 V137 G138 L145 A157 L160 G161 L164 Q165 N168 Y248
Annotation score1
Binding affinityMOAD: Ki=6nM
PDBbind-CN: -logKd/Ki=8.22,Ki=6nM
Enzymatic activity
Enzyme Commision number 2.5.1.96: 4,4'-diapophytoene synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004311 farnesyltranstransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0016767 geranylgeranyl-diphosphate geranylgeranyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0016117 carotenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2zcs, PDBe:2zcs, PDBj:2zcs
PDBsum2zcs
PubMed18276850
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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