Structure of PDB 1rq5 Chain A Binding Site BS02

Receptor Information
>1rq5 Chain A (length=602) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILPQPDVRVNQVGYLPEGKKVATVVCNSTQPVKWQLKNAAGVVVLEGYTE
PKGLDKDSQDYVHWLDFSDFATEGIGYYFELPTVNSPTNYSHPFDIRKDI
YTQMKYDALAFFYHKRSGIPIEMPYAGGEQWTRPAGHIGIEPNKGDTNVP
TWPQDDEYAGIPQKNYTKDVTGGWYDAGDHGKYVVNGGIAVWTLMNMYER
AKIRGLDNWGPYRDGGMNIPEQNNGYPDILDEARWEIEFFKKMQVTEKED
PSIAGMVHHKIHDFRWTALGMLPHEDPQPRYLRPVSTAATLNFAATLAQS
ARLWKDYDPTFAADCLEKAEIAWQAALKHPDIYAEYTPGSGGPGGGPYND
DYVGDEFYWAACELYVTTGKDEYKNYLMNSPHYLEMPAKMGGEDNGLWGC
FTWGTTQGLGTITLALVENGLPATDIQKARNNIAKAADRWLENIEEQGYR
LPIKQAEDERGGYPWGSNSFILNQMIVMGYAYDFTGDSKYLDGMFDGISY
LLGRNAMDQSYVTGYGERPLQNPHDRFWTPQTSKRFPAPPPGIISGGPNS
RFEDPTINAAVKKDTPPQKCFIDHTDSWGTNQITVNWNAPFAWVTAYLDE
QY
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 chain1rq5 Chain B Residue 2 [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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PDB1rq5 Structural basis for the exocellulase activity of the cellobiohydrolase CbhA from Clostridium thermocellum
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W473 G546 H737 R739 Q795
Binding residue
(residue number reindexed from 1)		W266 G339 H524 R526 Q582
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D383 D386 Y555 Q795
Catalytic site (residue number reindexed from 1) D176 D179 Y348 Q582
Enzyme Commision number 3.2.1.-
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rq5, PDBe:1rq5, PDBj:1rq5
PDBsum1rq5
PubMed14756552
UniProtQ59325

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