Structure of PDB 3tfp Chain A Binding Site BS01

Receptor Information
>3tfp 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 ID03L
InChIInChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyHLWGMGIORMMWMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O
CACTVS 3.370OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O
FormulaC21 H14 Cl3 N O3 S
Name2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
ChEMBL
DrugBank
ZINCZINC000095920808
PDB chain3tfp Chain A Residue 303 [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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PDB3tfp Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F22 Y41 R45 D48 V133 V137 A157 L160 G161 L164
Binding residue
(residue number reindexed from 1)		F22 Y41 R45 D48 V133 V137 A157 L160 G161 L164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.47,Ki=0.34uM
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:3tfp, PDBe:3tfp, PDBj:3tfp
PDBsum3tfp
PubMed22290830
UniProtA9JQL9|CRTM_STAAU 4,4'-diapophytoene synthase (Gene Name=crtM)

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