Structure of PDB 1ocb Chain B Binding Site BS07

Receptor Information
>1ocb Chain B (length=361) Species: 34413 (Humicola insolens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGNPFEGVQLWANNYYRSEVHTLAIPQITDPALRAAASAVAEVPSFQWLD
RNVTVDTLLVQTLSEIREANQAGANPQYAAQIVVYDLPDRDCAAAASNGE
WAIANNGVNNYKAYINRIREILISFSDVRTILVIEPDSLANMVTNMNVPK
CSGAASTYRELTIYALKQLDLPHVAMYMDAGHAGWLGWPANIQPAAELFA
KIYEDAGKPRAVRGLATNVANYNAWSVSSPPPYTSPNPNYDEKHYIEAFR
PLLEARGFPAQFIVDQGRSGKQPTGQKEWGHWCNAIGTGFGMRPTANTGH
QYVDAFVWVKPGGECDGTSDTTAARYDYHCGLEDALKPAPEAGQWFNEYF
IQLLRNANPPF
Ligand information
Ligand IDFLG
InChIInChI=1S/C23H18N2O5S/c1-2-24-23(31)25-12-3-6-15(18(9-12)22(28)29)21-16-7-4-13(26)10-19(16)30-20-11-14(27)5-8-17(20)21/h3-11,26H,2H2,1H3,(H,28,29)(H2,24,25,31)
InChIKeyVHJFQSRUDVDTEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=S)Nc1ccc(c(c1)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
CACTVS 3.341CCNC(=S)Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
ACDLabs 10.04S=C(NCC)Nc4ccc(C=1c3c(OC=2C=1C=CC(=O)C=2)cc(O)cc3)c(C(=O)O)c4
FormulaC23 H18 N2 O5 S
NameFLUORESCEINYLTHIOUREIDO
ChEMBL
DrugBankDB02455
ZINCZINC000058631695
PDB chain1ocb Chain B Residue 460 [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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PDB1ocb Structural Basis for Ligand Binding and Processivity in Cellobiohydrolase Cel6A from Humicola Insolens
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y104 S107 E108 L147 Q150
Binding residue
(residue number reindexed from 1)		Y15 S18 E19 L58 Q61
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y174 R179 D180 S186 D226 D405
Catalytic site (residue number reindexed from 1) Y85 R90 D91 S97 D137 D316
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:1ocb, PDBe:1ocb, PDBj:1ocb
PDBsum1ocb
PubMed12842048
UniProtQ9C1S9|GUX6_HUMIN Exoglucanase-6A (Gene Name=cel6A)

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