Structure of PDB 4yrd Chain A Binding Site BS02

Receptor Information
>4yrd Chain A (length=341) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIVITGAKGFVGKNLKADLTSTTDHHIFEVHRQTKEEELESALLKADFI
VHLAGVGSYLDHVLDILTRNTKKPAILLSSSIEQLLREYAEEYGNTVYIY
RWPNLFGKWCKPNYNSVIATFCYKIARNEEIQVNDRNVELTLNYVDDIVA
EIKRAIEGTPTIENGVPTVPNVFKVTLGEIVDLLYKFKQSRLDRTLPKLD
NLFEKDLYSTYLSYLPSTDFSYPLLMNVDDRGSFTEFIKTPDRGQVSVNI
SKPGITKGNHWHHTKNEKFLVVSGKGVIRFRHVNDDEIIEYYVSGDKLEV
VDIPVGYTHNIENLGDTDMVTIMWVNEMFDPNQPDTYFLEV
Ligand information
Ligand ID3IT
InChIInChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12)
InChIKeyAYEFINNLGCCCNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=C)C1=C(C(=O)C=CC=C1)O
CACTVS 3.385CC(=C)C1=C(O)C(=O)C=CC=C1
ACDLabs 12.01C=C(/C)C=1C=CC=CC(=O)C=1O
FormulaC10 H10 O2
Name2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one;
3-isopropenyl-tropolone
ChEMBLCHEMBL4549174
DrugBank
ZINCZINC000000082544
PDB chain4yrd Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yrd Discovery and characterization of natural tropolones as inhibitors of the antibacterial target CapF from Staphylococcus aureus.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		F262 H288 F297 H337 M351
Binding residue
(residue number reindexed from 1)		F234 H260 F269 H309 M323
Annotation score1
Binding affinityMOAD: Kd=27uM
PDBbind-CN: -logKd/Ki=4.57,Kd=27uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4yrd, PDBe:4yrd, PDBj:4yrd
PDBsum4yrd
PubMed26471247
UniProtA0A0H3JP37

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