Structure of PDB 8xxa Chain A Binding Site BS01

Receptor Information
>8xxa Chain A (length=620) Species: 1295135 (Rhodothermus marinus JCM 9785) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEDGINYDPNDPTRVTLSLYAPGKSFVYVIGDFTNWEVDPAYFMYRDAPR
PDSVHWWITIEGLTPGQEYAFQYFIDGELRLADLFAHKVLDPWHDPFIPS
STYPNLKPYPTGKTEGIVAVLQPGAPQYQWQVTDFERPPAHELVIYELLI
RDFVARHDYVTLIDTLDYLERLGVNAIELMPVAEFDGNISWGYNPAFHLA
LDKYYGPADDLKRFVDECHRRGIAVILDVVYNHATGNSPLVQLYGPTADN
PFINIPARHPFNVFYDLNHEHPYIQYWLDRANRYWLEEFRVDGFRFALSK
GFTQKYTDDDVGAWSAYDASRIRLLKRMADAIWAVDSTAYIILEHFADNQ
EEKELAAYGQDRGRAGMLLWHNLNRAFSQSVMGYLNDPNFSSDLTTIYYK
NRGFPTPNLIAYMESHDEQWLMYRMRAYGARQGAYDVRSLPVALDRMKLA
GAFFFTVPGPKMIWQFGELGYGYGERGEQCLEGTGDSCPSIAPGRIDPKP
IRWDYRNDPLRMKLYRTWAELLRLRREHAVFRSPETQVRMRLQHGVPGRW
ISLTHPELSVVVVGNFGLEPLVVTPTFPQTGTWYDYFNGDSLVVDDPNTG
IELLPGEFRLYTNRYVGQAE
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 chain8xxa Chain B Residue 1 [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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PDB8xxa Structural basis for the recognition of alpha-1,6-branched alpha-glucan by GH13_47 alpha-amylase from Rhodothermus marinus
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W457 Y459 V529 R561 A563 E610 H682 D683
Binding residue
(residue number reindexed from 1)		W191 Y193 V263 R295 A297 E344 H416 D417
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.1: alpha-amylase.
Gene Ontology
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Biological Process
External links
PDB RCSB:8xxa, PDBe:8xxa, PDBj:8xxa
PDBsum8xxa
PubMed38641972
UniProtD0MDJ8

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