Structure of PDB 6xi3 Chain AAA Binding Site BS05

Receptor Information
>6xi3 Chain AAA (length=388) Species: 1163748 (Marinobacter nauticus ATCC 49840) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGALTVSLDTVDNTAQTANLSGTTTDVAPNEQVAITITDSAGNIVNAIAT
VGADGSYSLTGVDISSLVDGSLTVEASAQDRNGNALTDSANGALDATAGD
LTVSVGTIDNTAQTVNLSGTTTDVAPNGQVAITMTDSAGNIVNATATVGA
DGSYSLTGVDISSLVDGDLTVEASAQDRNGNAVSDSANGTFDATAGDLTV
SVDTVDSTAQTANLSGTTTDVALNSQVDLTVTDSAGNVVTATTTVGADGS
YSLTGVDISSLVDGNLTVEATAQDRNGNAVSDSAAGSLDATTGALTVSLD
TVDNAAQTVDLSGTTADVAPNSQVNVTITDSTGNVVNAITTVGADGSYSL
TGVDISSLVDGDLTVEASAQGRNGNALTDSANGALDAT
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain6xi3 Chain AAA Residue 508 [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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PDB6xi3 Essential role of calcium in extending RTX adhesins to their target.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D223 S307 D308
Binding residue
(residue number reindexed from 1)		D197 S281 D282
Annotation score1
External links