Structure of PDB 4l4p Chain A Binding Site BS01

Receptor Information
>4l4p Chain A (length=328) Species: 521460 (Caldicellulosiruptor bescii DSM 6725) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVSLTEKYKEFFKIGAAVTVKDFEGIHGRILTKHFNSLTPENDMKFERIH
PKEDFYNFEATDKIKDFALKHNMQLRGHTLVWHNQTPEWVFRDNDKEAPK
ELVIERLREHIKTICTRYRDVVYSWDVVNAAVEDKTDVLLRDSKWRRIIG
DDYIKIAFEIAKKYTGNGKLFYNDYNNEMPYKLEKTYKVLKSLLEEGTPI
DGVGIQAHWNIWDKNLIDNLKRAIETYASLGLEIQITELDISVFEFEDRR
TDLLEPTEEMVELQAKVYEDVFRVFREYRDVITSVTLWGISDRHTWKDNF
PVIGRKDWPLLFDIDGKPKKAFFRIIDF
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 chain4l4p Chain B Residue 1 [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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PDB4l4p Crystal structure of CbXyn10B from Caldicellulosiruptor bescii and its mutant(E139A) in complex with xylotriose
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K54 H87 W91 N138 Q215 E247 W305
Binding residue
(residue number reindexed from 1)		K45 H78 W82 N129 Q206 E238 W296
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A139 N182 H217 E247 D249
Catalytic site (residue number reindexed from 1) A130 N173 H208 E238 D240
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4l4p, PDBe:4l4p, PDBj:4l4p
PDBsum4l4p
PubMed
UniProtB9MMA5

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