Structure of PDB 7unp Chain A Binding Site BS02

Receptor Information
>7unp Chain A (length=608) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYNYGEALQKAIMFYEFQMSGKLPDNIRNNWRGDSCLGDGSDVGLDLTGG
WFDAGDHVKFNLPMAYTATMLAWAVYEYKDALQKSGQLGYLMDQIKWASD
YFIRCHPEKYVYYYQVGNGDMDHRWWVPAECIDVQAPRPSYKVDLSNPGS
TVTAGTAAALAATALVFKDTDPAYAALCIRHAKELFDFAETTMSDKGYTA
ALNFYTSHSGWYDELSWAGAWIYLADGDETYLEKAEKYVDKWPIESQTTY
IAYSWGHCWDDVHYGAALLLAKITNKSLYKEAIERHLDYWTVGFNGQRVR
YTPKGLAHLTDWGVLRHATTTAFLACVYSDWSECPREKANIYIDFAKKQA
DYALGSSGRSYVVGFGVNPPQHPHHRTAHSSWCDSQKVPEYHRHVLYGAL
VGGPDASDAYVDDIGNYVTNEVACDYNAGFVGLLAKMYEKYGGNPIPNFM
AIEEKTNEEIYVEATANSNNGVELKTYLYNKSGWPARVCDKLSFRYFMDL
TEYVSAGYNPNDITVSIIYSAAPTAKISKPILYDASKNIYYCEIDLSGTK
IFPGSNSDHQKETQFRIQPPAGAPWDNTNDFSYQGIKKNGEVVKEMPVYE
DGVLIFGV
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 chain7unp Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7unp Contribution of calcium ligands in substrate binding and product release in the Acetovibrio thermocellus glycoside hydrolase family 9 cellulase CelR.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S227 G228 D231 D278
Binding residue
(residue number reindexed from 1)		S209 G210 D213 D260
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.-
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
GO:0030248 cellulose binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7unp, PDBe:7unp, PDBj:7unp
PDBsum7unp
PubMed36990218
UniProtA3DCY5

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