Structure of PDB 1qk0 Chain B Binding Site BS01

Receptor Information
>1qk0 Chain B (length=363) Species: 51453 (Trichoderma reesei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATYSGNPFVGVTPWANAYYASEVSSLAIPSLTGAMATAAAAVAKVPSFM
WLDTLDKTPLMEQTLADIRTANKNGGNYAGQFVVYDLPDRDCAALASNGE
YSIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPDSLANLVTNLGTPK
CANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFA
NVYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIG
PLLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTG
DSLLDSFVWVKPGGECDGTSDSSAPRFDSHCALPDALQPAPQAGAWFQAY
FVQLLTNANPSFL
Ligand information
Ligand IDXYS
InChIInChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
InChIKeySRBFZHDQGSBBOR-LECHCGJUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)O)O)O)O
CACTVS 3.341O[CH]1CO[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
CACTVS 3.341O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04OC1C(O)COC(O)C1O
FormulaC5 H10 O5
Namealpha-D-xylopyranose;
alpha-D-xylose;
D-xylose;
xylose;
XYLOPYRANOSE
ChEMBL
DrugBankDB03389
ZINCZINC000001529214
PDB chain1qk0 Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qk0 Crystallographic Evidence for Substrate Ring Distortion and Protein Conformational Changes During Catalysis in Cellobiohydrolase Cel6A from Trichoderma Reesei
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y169 W367 K395 D401
Binding residue
(residue number reindexed from 1)		Y85 W283 K311 D317
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y169 R174 D175 S181 D221 D401
Catalytic site (residue number reindexed from 1) Y85 R90 D91 S97 D137 D317
Enzyme Commision number 3.2.1.91: cellulose 1,4-beta-cellobiosidase (non-reducing end).
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030245 cellulose catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qk0, PDBe:1qk0, PDBj:1qk0
PDBsum1qk0
PubMed10508787
UniProtP07987|GUX2_HYPJE Exoglucanase 2 (Gene Name=cbh2)

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