Structure of PDB 3ac0 Chain B Binding Site BS01

Receptor Information
>3ac0 Chain B (length=825) Species: 4911 (Kluyveromyces marxianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFDVEQLLSELNQDEKISLLSAVDFWHTKKIERLGIPAVRVSDGPNGIRG
TKFFDGVPSGCFPNGTGLASTFDRDLLETAGKLMAKESIAKNAAVILGPT
TNMQRGPLGGRGFESFSEDPYLAGMATSSVVKGMQGEGIAATVKHFVCND
LEDQRFSSNSIVSERALREIYLEPFRLAVKHANPVCIMTAYNKVNGEHCS
QSKKLLIDILRDEWKWDGMLMSDWFGTYTTAAAIKNGLDIEFPGPTRWRT
RALVSHSLNSREQITTEDVDDRVRQVLKMIKFVVDNLEKTGIVENGPEST
SNNTKETSDLLRKIAADSIVLLKNKNNILPLKKEDNIIVIGPNAKAKTSS
GGGSASMNSYYVVSPYEGIVNKLGKEVDYTVGAYSHKSIGGLAESSLIDA
AKPADAENSGLIAKFYSNPRSDDEEPFHVTKVNRSNVHLFKHEKVDPKNP
YFFVTLTGQYVPQEDGDYIFSLQVYGSGLFYLNDELIIDQKHNQERGGAG
TKERTKKLTLKKGQVYNVRVEYGSGPAGGFQAGVIKAIDDDEEIRNAAEL
AAKHDKAVLIIGLNGEWETEGYDRENMDLPKRTNELVRAVLKANPNTVIV
NQSGTPVEFPWLEDANALVQAWYGGNELGNAIADVLYGDVVPNGKLSLSW
PFKLQDNPAFLNFKTEFGRVIYGEDIFVGYRYYEKLQRKVAFPFGYGLSY
TTFELDISDFKVTDDKIAISVDVKNTGDKFAGSEVVQVYFSALNSKVSRP
VKELKGFEKVHLEPGEKKTVNIDLELKDAISYFNEELGKWHVEAGEYLVS
VGTSSDDILSVKEFKVEKELYWKGL
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 chain3ac0 Chain B Residue 5002 [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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PDB3ac0 Role of a PA14 domain in determining substrate specificity of a glycoside hydrolase family 3 beta-glucosidase from Kluyveromyces marxianus.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		D45 R113 K146 H147 Y193 D225 W226 S356 E590
Binding residue
(residue number reindexed from 1)		D43 R111 K144 H145 Y191 D223 W224 S354 E570
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D225 E588
Catalytic site (residue number reindexed from 1) D223 E568
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:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0009251 glucan catabolic process
GO:0030245 cellulose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ac0, PDBe:3ac0, PDBj:3ac0
PDBsum3ac0
PubMed20662765
UniProtD1GCC6

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