Structure of PDB 7x2s Chain A Binding Site BS03

Receptor Information
>7x2s Chain A (length=340) Species: 2011797 (Leptobacillium sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLPLPQRLLHDWANGSWVENISVRPNGNLLVSTSTPDGSVWQIKEPWKD
QPEVELVYNFDQWVDRLIGIGETTPDKYVVVGSRFYSTDPMSSHVDRTFA
AMELDFSGSANKDKPAVRLIAWFPDAHLLQGVAALPWDRTKVLISDQYLL
RPRAAPQKDWTPARGQVWTLDTVTGAHEVVFANDTALDTTYRHGYDVGIN
GIKIRRDWLYWVNSDDGNIYRLKIDKTGHAVPPAKPEVVAFQDTIWDDFT
FGPEHEDTIWATGFNAIFAASPQGKVVTVNGVGTSDNGIMPGPTACAFGR
SPHDRNILYVTGNMGEIPVDIEHVHLKGWVRAIDTTGFHF
Ligand information
Ligand ID80W
InChIInChI=1S/C9H8O3/c1-5-3-8(11)9(12)4-7(10)6(5)2/h3-4,12H,2H2,1H3
InChIKeyBTZWUNVWCWSING-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1=CC(=O)C(=CC(=O)C1=C)O
FormulaC9 H8 O3
Name6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7x2s Chain A Residue 402 [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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PDB7x2s Calcium-dependent glycosylated enzyme in the tandem hetero-Diels-Alder reaction
Resolution1.92 Å
Binding residue
(original residue number in PDB)		W46 E48 S63 R94 I96
Binding residue
(residue number reindexed from 1)		W18 E20 S35 R66 I68
Annotation score1
External links