Structure of PDB 5bxr Chain B Binding Site BS01

Receptor Information
>5bxr Chain B (length=636) Species: 398514 (Bifidobacterium bifidum JCM 1254) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGLVPRGSHMGYSATAPVNLTRPATVPSMDGWTDGTGAWTLGEGTRV
VSSDALAARAQSLASELTKFTDVDIKAATGSATGKDISLTLDASKKAELG
DEGFKLNIGSKGLEVIGATDIGVFYGTRSVSQMLRQGQLTLPAGTVATKP
KYKERGATLCACQINISTDWIDRFLSDMADLRLNYVLLEMKLKPEEDNTK
KAATWSYYTRDDVKKFVKKANNYGIDVIPEINSPGHMNVWLENYPEYQLA
DNSGRKDPNKLDISNPEAVKFYKTLIDEYDGVFTTKYWHMGADEYMIGTS
FDNYSKLKTFAEKQYGAGATPNDAFTGFINDIDKYVKAKGKQLRIWNDGI
VNTKNVSLNKDIVIEYWYGAGRKPQELVQDGYTLMNATQALYWSRSAQVY
KVNAARLYNNNWNVGTFDGGRQIDKNYDKLTGAKVSIWPDSSYFQTENEV
EKEIFDGMRFISQMTWSDSRPWATWNDMKADIDKIGYPLDIREYDYTPVD
AGIYDIPQLKSISKGPWELITTPDGYYQMKDTVSGKCLALFTGSKHLDVV
TQVGARPELRNCADVSVGQDQRNTANERNTQKWQIRADKDGKYTISPALT
QQRLAIATGNEQNIDLETHRPAAGTVAQFPADLVSD
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain5bxr Chain B Residue 701 [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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PDB5bxr Gaining insight into the catalysis by GH20 lacto-N-biosidase using small molecule inhibitors and structural analysis
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C187 C189 E216 N259 H263 D320 P466 D467
Binding residue
(residue number reindexed from 1)		C160 C162 E189 N232 H236 D293 P439 D440
Annotation score3
Enzymatic activity
Enzyme Commision number 3.2.1.140: lacto-N-biosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5bxr, PDBe:5bxr, PDBj:5bxr
PDBsum5bxr
PubMed26312778
UniProtB3TLD6|LNBB_BIFB1 Lacto-N-biosidase (Gene Name=lnbB)

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