Structure of PDB 6cwh Chain A Binding Site BS01

Receptor Information
>6cwh 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 chain6cwh Chain A Residue 201 [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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PDB6cwh Structural basis of cell wall anchoring by SLH domains in Paenibacillus alvei.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R61 M107 Q108 G109 K110 E127 K130 W151
Binding residue
(residue number reindexed from 1)		R34 M80 Q81 G82 K83 E100 K103 W124
Annotation score1
Binding affinityMOAD: Kd=29nM
PDBbind-CN: -logKd/Ki=7.54,Kd=29nM
Enzymatic activity
Enzyme Commision number ?
External links