Structure of PDB 6q63 Chain A Binding Site BS02

Receptor Information
>6q63 Chain A (length=751) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEEANYQIIPLPQEIVTSQVNPFILKSGVKILYPEGNEKMQRNAQFLADY
LKTATGKDFSIEAGTEGKNAIVLALGSEVENPESYQLKVTDQGVTITAPT
EAGVFYGIQTLRKSLPIALGADVALPAVEIKDAPRFGYRGAHFDVSRHFF
TIDEVKTYIDMLALHNMNRLHWHITDDQGWRLEIKKYPKLTEIGSQRSGT
VIGRNSGEYDNTPYGGFYTQEQAKEIVDYAAERYITVVPEIDLPGHMLAA
LAAYPELGCTGGPYEVWRQWGVADDVLCAGNDQVLKFLEDVYGELIEIFP
SEYIHVGGDECPKVRWEKCPKCQARIKALGLKSDKNHSKEERLQSFVINH
IEKFLNDHGRQIIGWDEILEGGLAPNATVMSWRGESGGIEAAKQKHDVIM
TPNTYLYFDYYQAKDTENEPFGIGGYLPMERVYSYEPMPASLTPDEQQYI
KGVQANLWTEYIATFSHAQYMVLPRWAALCEVQWSTPDKKNYEDFLSRLP
RLIKWYDAEGYNYAKHVFDVKAEFTPNPADGTLDITLTTIDNAPIHYTLD
GTEPTSTSPVYDGALKIKENADFSAIAIRPTGNSRVVSEKIDFSKSSMKP
IVANQPVNKQYEFKGVSTLVDGLKGNGNYKTGRWIAFRGNDMDVTIDLKQ
PTEISSVAISTCVEKGDWVFDTRGLSVEVSEDGTNFTKVASEAYPAMKET
DKNGVYDHKLTFTPVTAQYVKVIASPEKSIPEWHGGKSYPGFLFVDEITI
N
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 chain6q63 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q63 Complex N-glycan breakdown by gut Bacteroides involves an extensive enzymatic apparatus encoded by multiple co-regulated genetic loci.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		T641 D644 L646 D769 E770
Binding residue
(residue number reindexed from 1)		T618 D621 L623 D746 E747
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D332 E333
Catalytic site (residue number reindexed from 1) D309 E310
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030203 glycosaminoglycan metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6q63, PDBe:6q63, PDBj:6q63
PDBsum6q63
PubMed31160824
UniProtA0A174QSL3

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