Structure of PDB 2cit Chain A Binding Site BS01

Receptor Information
>2cit Chain A (length=274) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKIGAWVGTQPSESAIKSFQELQGRKLDIVHQFINWSTDFSWVRPYADAV
YNNGSILMITWEPWEYNTVDIKNGKADAYITRMAQDMKAYGKEIWLRPLH
AANGDWYPWAIGYSSRVNTNETYIAAFRHIVDIFRANGATNVKWVFNVNC
DNVGNGTSYLGHYPGDNYVDYTSIDGYNWGTTQSWGSQWQSFDQVFSRAY
QALASINKPIIIAEFASAEIGGNKARWITEAYNSIRTSYNKVIAAVWFHE
NKETDWRINSSPEALAAYREAIGA
Ligand information
Ligand IDG2F
InChIInChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKeyZCXUVYAZINUVJD-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)O)F)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
CACTVS 3.370OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
ACDLabs 12.01FC1C(O)C(O)C(OC1O)CO
FormulaC6 H11 F O5
Name2-deoxy-2-fluoro-alpha-D-glucopyranose;
2-deoxy-2-fluoro-alpha-D-glucose;
2-deoxy-2-fluoro-D-glucose;
2-deoxy-2-fluoro-glucose
ChEMBLCHEMBL1086863
DrugBankDB04282
ZINCZINC000003809846
PDB chain2cit 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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PDB2cit Substrate Distortion by a Lichenase Highlights the Different Conformational Itineraries Harnessed by Related Glycoside Hydrolases.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y115 Y185 E222 F256 K260 E261
Binding residue
(residue number reindexed from 1)		Y107 Y177 E214 F248 K252 E253
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016985 mannan endo-1,4-beta-mannosidase activity
Biological Process
GO:0006080 substituted mannan metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2cit, PDBe:2cit, PDBj:2cit
PDBsum2cit
PubMed16823793
UniProtP16218|GUNH_ACET2 Endoglucanase H (Gene Name=celH)

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