Structure of PDB 1ocn Chain A Binding Site BS02

Receptor Information
>1ocn Chain A (length=360) Species: 34413 (Humicola insolens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNPFEGVQLWANNYYRSEVHTLAIPQITDPALRAAASAVAEVPSFQWLDR
NVTVDTLLVQTLSEIREANQAGANPQYAAQIVVYDLPDRDCAAAASNGEW
AIANNGVNNYKAYINRIREILISFSDVRTILVIEPDSLANMVTNMNVPKC
SGAASTYRELTIYALKQLDLPHVAMYMDAGHAGWLGWPANIQPAAELFAK
IYEDAGKPRAVRGLATNVANYNAWSVSSPPPYTSPNPNYDEKHYIEAFRP
LLEARGFPAQFIVDQGRSGKQPTGQKEWGHWCNAIGTGFGMRPTANTGHQ
YVDAFVWVKPGGECDGTSDTTAARYAYHCGLEDALKPAPEAGQWFNEYFI
QLLRNANPPF
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain1ocn Chain A Residue 453 [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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PDB1ocn Distortion of a Cellobio-Derived Isofagomine Highlights the Potential Conformational Itinerary of Inverting Beta-Glucosidases
Resolution1.31 Å
Binding residue
(original residue number in PDB)		W137 D139 S186 K399 P400 E403
Binding residue
(residue number reindexed from 1)		W47 D49 S96 K309 P310 E313
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.39,Ki=412nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y174 R179 D180 S186 D226 D405
Catalytic site (residue number reindexed from 1) Y84 R89 D90 S96 D136 D315
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ocn, PDBe:1ocn, PDBj:1ocn
PDBsum1ocn
PubMed12744312
UniProtQ9C1S9|GUX6_HUMIN Exoglucanase-6A (Gene Name=cel6A)

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