Structure of PDB 1rq5 Chain A Binding Site BS05

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1rq5 Chain A Residue 818 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D557 Y559 D562 E563 G617
Binding residue
(residue number reindexed from 1)		D350 Y352 D355 E356 G404
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

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

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