Structure of PDB 4a4a Chain A Binding Site BS02

Receptor Information
>4a4a Chain A (length=886) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEITEGVTVTAKGNTEGNTADLAIDGDLSTYWESSNDYKWIEVDLGGIY
ELSKIEIFNKDEAVYKYNIYASEDGENFNKIAYKNNDNVSDSNGNMHTID
NVRAGKIRIDVVQNSNSDRVNIAEINVFGKNTGESLPEVKKIATSNFSET
PWATEYEKFNSDSAYANEKTLNEIKNLVGRVIGREFKDKFIFEIRDQLNG
NDVFEVSDSGDGKVLIKGNNGVSLASGFNYYLKNYCNVSYNPIMGSNLKM
PETMPSVGERVVIDTPYEHRYALNFCTYSYTMSFWDWDQYEEFLDWCAMN
GVNLVLDIIGQEEVLRRTLNEFGYSDEEVKEFISGPAYFAWFYMQNMTGF
GGPLPNDWFEQRAELGRKMHDRMQSFGINPVLQGYSGMVPRDFKEKNQEA
QTISQGGWCGFDRPDMLKTYVNEGEADYFQKVADVFYEKQKEVFGDVTNF
YGVDPFHQGGNTGDLDNGKIYEIIQNKMIEHDNDAVWVIQNWQGNPSNNK
LEGLTKKDQAMVLDLFSEVSPDWNRLEERDLPWIWNMLHNFGGRMGMDAA
PEKLATEIPKALANSEHMVGIGITPQAINTNPLAYELLFDMAWTRDQINF
RTWTEDYIERRYGKTNKEILEAWNIILDTAYKKRNDYYQGAAESIINARP
GFGIKSASTWGHSKIVYDKSEFEKAIEIFAKNYDEFKDSDAFLYDFADIL
KQLLANSAQEYYEVMCNAYNNGNGEKFKFVSGKFLELIKLQERVLSTRPE
FLIGNWIEDARTMLKDSDDWTKDLFEFNARALVTTWGSRNNADGGGLKDY
SNRQWSGLTEDYYYARWEKWINGLQAELDGGAKAPNIDWFKMEYDWVNKK
SDTDKLYPTEASNENLGELAKIAMESYSVTNMDKIL
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4a4a Chain A Residue 1925 [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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PDB4a4a Structural analysis of a bacterial exo-alpha-D-N-acetylglucosaminidase in complex with an unusual disaccharide found in class III mucin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L48 D51 D53 T56 A148 E149
Binding residue
(residue number reindexed from 1)		L23 D26 D28 T31 A123 E124
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.50: alpha-N-acetylglucosaminidase.
External links