Structure of PDB 6cwi Chain A Binding Site BS02

Receptor Information
>6cwi Chain A (length=165) Species: 44250 (Paenibacillus alvei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEI
HGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEE
ASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATR
AQLVEAAFAADEMSK
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 chain6cwi Chain A Residue 202 [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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PDB6cwi Structural basis of cell wall anchoring by SLH domains in Paenibacillus alvei.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		F44 S45 G46 P48 E63 R177
Binding residue
(residue number reindexed from 1)		F17 S18 G19 P21 E36 R150
Annotation score1
Binding affinityMOAD: Kd=29nM
PDBbind-CN: -logKd/Ki=7.54,Kd=29nM
Enzymatic activity
Enzyme Commision number ?
External links