Structure of PDB 1ocj Chain A Binding Site BS01

Receptor Information
>1ocj 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 IDMA3
InChIInChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
InChIKeyPFROTWRHYMLGHR-GKHCUFPYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)S)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O
ACDLabs 10.04OC1C(O)C(S)C(OC1OC)CO
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O
FormulaC7 H14 O5 S
Namemethyl 4-thio-alpha-D-glucopyranoside;
O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE;
methyl 4-thio-alpha-D-glucoside;
methyl 4-thio-D-glucoside;
methyl 4-thio-glucoside
ChEMBL
DrugBankDB03406
ZINCZINC000005888009
PDB chain1ocj 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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PDB1ocj Structural Basis for Ligand Binding and Processivity in Cellobiohydrolase Cel6A from Humicola Insolens
Resolution1.3 Å
Binding residue
(original residue number in PDB)		T233 N234 G273 W274 W277
Binding residue
(residue number reindexed from 1)		T143 N144 G183 W184 W187
Annotation score1
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:1ocj, PDBe:1ocj, PDBj:1ocj
PDBsum1ocj
PubMed12842048
UniProtQ9C1S9|GUX6_HUMIN Exoglucanase-6A (Gene Name=cel6A)

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