Structure of PDB 3mmd Chain A Binding Site BS03

Receptor Information
>3mmd Chain A (length=371) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPHISALNAPQLDQRYKNEFTIGAAVEPYQLQNEKDVQMLKRHFNSIVAE
NVMKPISIQPEEGKFNFEQADRIVKFAKANGMDIRFHTLVWHSQVPQWFF
LDKEGKPMVNETDPVKREQNKQLLLKRLETHIKTIVERYKDDIKYWDVVN
EVVGDDGKLRNSPWYQIAGIDYIKVAFQAARKYGGDNIKLYMNDYNTEVE
PKRTALYNLVKQLKEEGVPIDGIGHQSHIQIGAPSEAEIEKTINMFAALG
LDNQITELDVSMYGWPPRAYPTYDAIPKQKFLDQAARYDRLFKLYEKLSD
KISNVTFWGIADNHTWLDSRADVYYDANGNVVVDPNAPYAKVEKGKGKDA
PFVFGPDYKVKPAYWAIIDHK
Ligand information
Ligand IDXYP
InChIInChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
InChIKeySRBFZHDQGSBBOR-KKQCNMDGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)O)O)O)O
CACTVS 3.341O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
CACTVS 3.341O[CH]1CO[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC1C(O)COC(O)C1O
FormulaC5 H10 O5
Namebeta-D-xylopyranose;
beta-D-xylose;
D-xylose;
xylose
ChEMBL
DrugBank
ZINCZINC000001529215
PDB chain3mmd Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mmd Structural-based rational mutagenesis of xylanases from G.stearothermophilus
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E58 N59 K62 Q102 W316 W324
Binding residue
(residue number reindexed from 1)		E50 N51 K54 Q94 W308 W316
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E159 N201 H236 E265 D267
Catalytic site (residue number reindexed from 1) E151 N193 H228 E257 D259
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031176 endo-1,4-beta-xylanase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045493 xylan catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mmd, PDBe:3mmd, PDBj:3mmd
PDBsum3mmd
PubMed
UniProtP40943|XYN1_GEOSE Endo-1,4-beta-xylanase

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