Structure of PDB 8rr2 Chain B Binding Site BS01

Receptor Information

>8rr2 Chain B (length=255) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NEVAVSYSKSLKAAEMDSLQLPVDADGYITIFDGKTFNGWRGYGKDRVPS
KWTIEDGCIKFNGSGGGEAQDGDGGDLIFAHKFKNFELEMEWKVSKGGNS
GIFYLAQEVTSKDKDGNDVLEPIYISAPEYQVLDNDNHPDAKLGKDNNRQ
SASLYDMIPAVPQNAKPFGEWNKAKIMVYKGTVVHGQNDENVLEYHLWTK
QWTDLLQASKFSQDKWPLAFELLNNCGGENHEGFIGMQDHGDDVWFRNIR
VKVLD

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

8rr2 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8rr2 Enzyme Machinery for Bacterial Glucoside Metabolism through a Conserved Non-hydrolytic Pathway.
Resolution	1.74 Å
Binding residue (original residue number in PDB)	N134 S135 E164 Q166 Q273
Binding residue (residue number reindexed from 1)	N99 S100 E129 Q131 Q238
Annotation score	4

External links

PDB	RCSB:8rr2, PDBe:8rr2, PDBj:8rr2
PDBsum	8rr2
PubMed	39041709
UniProt	A0A0P0FHP3

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