Structure of PDB 2zcq Chain A Binding Site BS01

Receptor Information
>2zcq 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 IDB65
InChIInChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChIKeyRCGCZPXSRLLKCK-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O
CACTVS 3.341O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
FormulaC16 H19 O7 P S
Name(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid;
BPH-652
ChEMBLCHEMBL1207949
DrugBankDB07420
ZINCZINC000024954499
PDB chain2zcq Chain A Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zcq A cholesterol biosynthesis inhibitor blocks Staphylococcus aureus virulence.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		F22 Y41 R45 D48 V133 V137 Q165 N168
Binding residue
(residue number reindexed from 1)		F22 Y41 R45 D48 V133 V137 Q165 N168
Annotation score1
Binding affinityMOAD: Ki=1.5nM
PDBbind-CN: -logKd/Ki=8.82,Ki=1.5nM
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:2zcq, PDBe:2zcq, PDBj:2zcq
PDBsum2zcq
PubMed18276850
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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