Structure of PDB 7dkw Chain A Binding Site BS04

Receptor Information
>7dkw Chain A (length=771) Species: 858215 (Thermoanaerobacterium xylanolyticum LX-11) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKISHKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGA
GTIGRTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYA
GEPENGYLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPI
IPYNYKETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNS
GNFNKIIKDKSKDSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYK
AKFVTTGDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQ
TIEVPFALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQ
KWEKMIDDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGEKD
KRTNNMFGLLGCFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTI
NVQDSSEFKVGSNGAMAVKKVQGMIPHDLGSSYALPWIKINAYDWQNPNI
WKDLNSKYVLLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDG
IPDNEGIPDQTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIK
YNEWYKIAQQNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRL
GDILPKDHVQKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQE
VWTGVTYALASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWT
KDGNYRASMYMRPLSIWSMEV
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 chain7dkw Chain A Residue 1004 [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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PDB7dkw Structural basis for transglycosylation in glycoside hydrolase family GH116 glycosynthases.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		D575 D577 D579 I581 D583
Binding residue
(residue number reindexed from 1)		D545 D547 D549 I551 D553
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.45: glucosylceramidase.
Gene Ontology
Molecular Function
GO:0004348 glucosylceramidase activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7dkw, PDBe:7dkw, PDBj:7dkw
PDBsum7dkw
PubMed34019851
UniProtF6BL85

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