Structure of PDB 2x41 Chain A Binding Site BS01

Receptor Information
>2x41 Chain A (length=715) Species: 309803 (Thermotoga neapolitana DSM 4359) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKVNEILSQLTLEEKVKLVVGVGLPGLFGNPHSRVAGAAGETHPVPRVGL
PAFVLADGPAGLRINPTRENDENTYYTTAFPVEIMLASTWNRELLEEVGK
AMGEEVREYGVDVLLAPAMNIHRNPLCGRNFEYYSEDPVLSGEMASSFVK
GVQSQGVGACIKHFVANNQETNRMVVDTIVSERALREIYLRGFEIAVKKS
KPWSVMSAYNKLNGKYCSQNEWLLKKVLREEWGFEGFVMSDWYAGDNPVE
QLKAGNDLIMPGKAYQVNTERRDEIEEIMEALKEGKLSEEVLDECVRNIL
KVLVNAPSFKNYRYSNKPDLEKHAKVAYEAGAEGVVLLRNEEALPLSENS
KIALFGTGQIETIKGGTGSGDTHPRYAISILEGIKERGLNFDEELAKTYE
DYIKKMRETEEYKPRRIIKPKLPENFLSEKEIHKLAKKNDVAVIVISRIS
GEGYDRKPVKGDFYLSDDETDLIKTVSREFHEQGKKVIVLLNIGSPVEVV
SWRDLVDGILLVWQAGQETGRIVADVLTGRINPSGKLPTTFPRDYSDVPS
WTFPGEPKDNPQKVVYEEDIYVGYRYYDTFGVEPAYEFGYGLSYTTFEYS
DLNVSFDGETLRVQYRIENTGGRAGKEVSQVYIKAPKGKIDKPFQELKAF
HKTRLLNPGESEEVVLEIPVRDLASFNGEEWVVEAGEYEVRVGASSRNIK
LKGTFSVGEERRFKP
Ligand information
Ligand IDBGC
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-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain2x41 Chain A Residue 1726 [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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PDB2x41 Structural and Functional Analysis of Beta-Glucosidase 3B from Thermotoga Neapolitana: A Thermostable 3-Domain Representative of Glycoside Hydrolase Family 3
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D58 R130 K163 H164 Y210 D242 W243 S370 E458
Binding residue
(residue number reindexed from 1)		D57 R129 K162 H163 Y209 D241 W242 S369 E452
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D242 S456
Catalytic site (residue number reindexed from 1) D241 S450
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x41, PDBe:2x41, PDBj:2x41
PDBsum2x41
PubMed20138890
UniProtQ0GC07

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