Structure of PDB 1ocj Chain A Binding Site BS04

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 IDSSG
InChIInChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKeyMUOMBPNNVXJUGT-UKFBFLRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)S)O
CACTVS 3.341OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1S
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)S)O)O)S)O
ACDLabs 10.04OC1C(S)C(OC(S)C1O)CO
FormulaC6 H12 O4 S2
Name1,4-dithio-beta-D-glucopyranose;
1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE;
1,4-dithio-beta-D-glucose;
1,4-dithio-D-glucose;
1,4-dithio-glucose
ChEMBL
DrugBankDB03857
ZINCZINC000005830031
PDB chain1ocj Chain B Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		W137 D139 Y174 W371 K399 D405
Binding residue
(residue number reindexed from 1)		W47 D49 Y84 W281 K309 D315
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

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Molecular Function
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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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