Structure of PDB 4au0 Chain A Binding Site BS09

Receptor Information
>4au0 Chain A (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
YSIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPASLANLVTNLGTPK
CANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFA
NVYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIG
PLLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTG
DSLLDSFVWVKPGGECDGTSDSSAPRFDSHCALPDALQPAPQAGAWFQAY
FVQLLTNANPSFL
Ligand information
Ligand IDXZZ
InChIInChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
InChIKeyJTXAGHXRIBLWES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=CC(=O)Oc2c1cc(c(c2)O)Cl
CACTVS 3.385CC1=CC(=O)Oc2cc(O)c(Cl)cc12
ACDLabs 12.01Clc2c(O)cc1OC(=O)C=C(c1c2)C
FormulaC10 H7 Cl O3
Name6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
ChEMBLCHEMBL2205240
DrugBank
ZINCZINC000000057901
PDB chain4au0 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4au0 Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G268 W272 Q363 W364 G365
Binding residue
(residue number reindexed from 1)		G184 W188 Q279 W280 G281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y169 R174 D175 S181 A221 D401
Catalytic site (residue number reindexed from 1) Y85 R90 D91 S97 A137 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
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Biological Process
External links
PDB RCSB:4au0, PDBe:4au0, PDBj:4au0
PDBsum4au0
PubMed23137336
UniProtP07987|GUX2_HYPJE Exoglucanase 2 (Gene Name=cbh2)

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