Structure of PDB 3ogs Chain A Binding Site BS05

Receptor Information
>3ogs Chain A (length=986) Species: 51453 (Trichoderma reesei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKGPLQNIVTWDEHSLFVHGERVVIFSGEVHPFRLPVPSLYLDVFHKIKA
LGFNTVSFYVDWALLEGKPGRFRADGIFSLEPFFEAATKAGIYLLARPGP
YINAEVSGGGFPGWLQRVKGKLRTDAPDYLHATDNYVAHIASIIAKAQIT
NGGPVILYQPENEYSGAAEGVLFPNKPYMQYVIDQARNAGIIVPLINNDA
FPGGTGAPGTGLGSVDIYGHDGYPLGFDCAHPSAWPDNGLPTTWRQDHLN
ISPSTPFSLVEFQGGAFDPFGGWGFEQCSALVNHEFERVFYKNNMAAGVT
IFNIYMTFGGTNWGNLGHPGGYTSYDYGASIREDRRIDREKYSELKLQGQ
FLKVSPGYITATPENATQGVYSDSQNIVITPLLAKESGDFFVVRHANYSS
TDTASYTVKLPTSAGDLTIPQLGGSLTLTGRDSKIHVTDYPVGKFTLLYS
TAEIFTWNEFAEKTVLVLYGGAQELHEFAVKNPFGSSKTAKAKKIEGSNV
TIHTTSNLTVVLQWTASSARQVVQLGSLVIYMVDRNSAYNYWVPTLPGSG
KQSAYGSSLMNPDSVIINGGYLIRSVAIKGNALSVQADFNVTTPLEIIGI
PKGISKLAVNGKELGYSVSELGDWIAHPAIEIPHVQVPELTKLKWYKVDS
LPEIRSNYDDSRWPLANLRTSNNTYAPLKTPVSLYGSDYGFHAGTLLFRG
RFTARTARQQLFLSTQGGSAFASSVWLNDRFIGSFTGFDAASAANSSYTL
DRLVRGRRYILTVVVDSTGLDENWTTGDDSMKAPRGILDYALTSSSGANV
SISWKLTGNLGGEDYRDVFRGPLNEGGLFFERQGFHLPSPPLSDFTHGPS
SSSSSSSPLDGIAHAGIAFYAAKLPLHLPAQEYDIPLSFVFDNATAAAPY
RALLYVNGFQYGKYVSNIGPQTEFPVPEGILDYNGDNWIGVALWALESRG
AKVPGLALKSKSPILTGRERVEVVKGPHFKKRHGAY
Ligand information
Ligand IDIPT
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-NXRLNHOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04S(C(C)C)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.5.0CC(C)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
FormulaC9 H18 O5 S
Name1-methylethyl 1-thio-beta-D-galactopyranoside;
ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
1-methylethyl 1-thio-beta-D-galactoside;
1-methylethyl 1-thio-D-galactoside;
1-methylethyl 1-thio-galactoside
ChEMBL
DrugBankDB01862
ZINCZINC000004261913
PDB chain3ogs Chain A Residue 1024 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ogs Crystal structures of Trichoderma reesei beta-galactosidase reveal conformational changes in the active site
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y96 A141 E142 D258 E298 F304 Y364
Binding residue
(residue number reindexed from 1)		Y59 A104 E105 D221 E261 F267 Y327
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005773 vacuole

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ogs, PDBe:3ogs, PDBj:3ogs
PDBsum3ogs
PubMed21130883
UniProtQ70SY0

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