Structure of PDB 4ax6 Chain A Binding Site BS07

Receptor Information
>4ax6 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 IDUWU
InChIInChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H
InChIKeyTUQNFQUMZKUALD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)Cl
CACTVS 3.385Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl
ACDLabs 12.01Clc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
FormulaC15 H9 Cl O3
Name6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one
ChEMBL
DrugBank
ZINCZINC000000146729
PDB chain4ax6 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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PDB4ax6 Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A177 H266 W269 A304 W367
Binding residue
(residue number reindexed from 1)		A93 H182 W185 A220 W283
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:4ax6, PDBe:4ax6, PDBj:4ax6
PDBsum4ax6
PubMed23137336
UniProtP07987|GUX2_HYPJE Exoglucanase 2 (Gene Name=cbh2)

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