Structure of PDB 4txe Chain A Binding Site BS01

Receptor Information
>4txe Chain A (length=288) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANA
CSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAET
FAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTL
FAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQF
NWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIA
SSSSFGGIALWDASQAFSNELNGEPYVEILKNLLTSAS
Ligand information
Ligand ID38F
InChIInChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3/t19-/m0/s1
InChIKeyZDNVKJORSKCXID-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(OC[CH](O)CNC2Cc3ccccc3C2)cc1C
CACTVS 3.385Cc1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)OCC(CNC2Cc3ccccc3C2)O
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)OC[C@H](CNC2Cc3ccccc3C2)O
ACDLabs 12.01O(c1cc(c(cc1)C)C)CC(O)CNC3Cc2ccccc2C3
FormulaC20 H25 N O2
Name(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
ChEMBL
DrugBank
ZINCZINC000000119204
PDB chain4txe Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4txe Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y32 Q35 F60 A110 D155 E157 A187 F210 Q212 Y214 W285
Binding residue
(residue number reindexed from 1)		Y8 Q11 F36 A86 D131 E133 A163 F186 Q188 Y190 W261
Annotation score1
Binding affinityMOAD: ic50=2.4uM
PDBbind-CN: -logKd/Ki=5.62,IC50=2.4uM
Enzymatic activity
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4txe, PDBe:4txe, PDBj:4txe
PDBsum4txe
PubMed25063338
UniProtP29029|CHIT_YEAST Endochitinase (Gene Name=CTS1)

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