Structure of PDB 8j4h Chain A Binding Site BS01

Receptor Information
>8j4h Chain A (length=309) Species: 28172 (Vibrio metschnikovii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDITLYSGRGETLVKPIIEQFEKQSGIKVNVRYGDTAQLAVLLQEEGARS
PADVYWGQDAGAMGALANAGLLATLPEAVYKQLPEIYTSKTGQWVAASGR
SRVIAYSTERASAEDIPASVFDLTSEKYQGRFGLAPTNGGFQSFVTAMRV
QHGDEKTLAWLKAMKANQPKIYRNNTTQIQAIGDGEIDFALVNNYYLPRF
VAANASFPAKQTYFAEGDIGNLVNVAGVAVLKSSKKQPQAIQFIEYMLSP
AAQQYFTSVVGEYPVTQGIIPNPVLGELDTLLQAAPSIDLDQLADLQGTL
KLLRDAGLL
Ligand information
Ligand IDTO9
InChIInChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
InChIKeyPAFLSMZLRSPALU-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(C(=O)O)O)O)O
CACTVS 3.385O[CH](Cc1ccc(O)c(O)c1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[C@H](C(=O)O)O)O)O
CACTVS 3.385O[C@H](Cc1ccc(O)c(O)c1)C(O)=O
FormulaC9 H10 O5
Name(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid;
Danshensu
ChEMBLCHEMBL4218391
DrugBank
ZINCZINC000000895535
PDB chain8j4h Chain A Residue 401 [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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PDB8j4h Molecular Mechanism of Fe 3+ Binding Inhibition to Vibrio metschnikovii Ferric Ion-Binding Protein, FbpA, by Rosmarinic Acid and its Hydrolysate, Danshensu.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Q58 R100 N138 N193 Y195 Y196
Binding residue
(residue number reindexed from 1)		Q58 R100 N138 N193 Y195 Y196
Annotation score1
External links