Structure of PDB 6cwn Chain A Binding Site BS01

Receptor Information
>6cwn Chain A (length=163) Species: 44250 (Paenibacillus alvei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEI
HGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQAKDLTKKIFDFNGKITVEE
ASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATR
AQLVEAAFAADEM
Ligand information
Ligand ID6LA
InChIInChI=1S/C12H19NO8/c1-5(14)13-7-8(15)9-6(20-10(7)18-3)4-19-12(2,21-9)11(16)17/h6-10,15H,4H2,1-3H3,(H,13,14)(H,16,17)/t6-,7+,8-,9-,10-,12+/m1/s1
InChIKeyKCXDWSUMIHDAQQ-KFRVFMFJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O
CACTVS 3.385CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01CC(=O)NC2C(O)C1OC(C(O)=O)(C)OCC1OC2OC
OpenEye OEToolkits 2.0.4CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC)O
FormulaC12 H19 N O8
Namemethyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6cwn Chain A Residue 301 [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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PDB6cwn Structural basis of cell wall anchoring by SLH domains in Paenibacillus alvei.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		F44 S45 G46 Y47 P48 E63 K66 W93 R177
Binding residue
(residue number reindexed from 1)		F17 S18 G19 Y20 P21 E36 K39 W66 R150
Annotation score1
Binding affinityMOAD: Kd=226nM
PDBbind-CN: -logKd/Ki=6.65,Kd=226nM
Enzymatic activity
Enzyme Commision number ?
External links