Structure of PDB 4bq5 Chain B Binding Site BS03

Receptor Information
>4bq5 Chain B (length=749) Species: 203122 (Saccharophagus degradans 2-40) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMLFDFENDQVPSNIHFLNARASIETYTGINGEPSKGLKLAMQSKQHS
YTGLAIVPEQPWDWSEFTSASLYFDIVSVGDHSTQFYLDVTDQNGAVFTR
SIDIPVGKMQSYYAKLSGHDLEVPSGDVNDLNLASGLRSNPPTWTSDDRQ
FVWMWGVKNLDLSGIAKISLSVQSAMHDKTVIIDNIRIQPNPPQDENFLV
GLVDEFGQNAKVDYKGKIHSLEELHAARDVELAELDGKPMPSRSKFGGWL
AGPKLKATGYFRTEKINGKWMLVDPEGYPYFATGLDIIRLSNSSTMTGYD
YDQATVAQRSADDVTPEDSKGLMAVSEKSFATRHLASPTRAAMFNWLPDY
DHPLANHYNYRRSAHSGPLKRGEAYSFYSANLERKYGETYPGSYLDKWRE
VTVDRMLNWGFTSLGNWTDPAYYDNNRIPFFANGWVIGDFKTVSSGADFW
GAMPDVFDPEFKVRAMETARVVSEEIKNSPWCVGVFIDNQKSFGRPDSDK
AQYGIPIHTLGRPSEGVPTRQAFSKLLKAKYKTIAALNNAWGLKLSSWAE
FDLGVDVKALPVTDTLRADYSMLLSAYADQYFKVVHGAVEHYMPNHLYLG
ARFPDWGMPMEVVKAAAKYADVVSYNSYKEGLPKQKWAFLAELDKPSIIG
EFHIGAMDHGSYHPGLIHAASQADRGEMYKDYMQSVIDNPYFVGAHWFQY
MDSPLTGRAYDGENYNVGFVDVTDTPYQEMVDAAKEVNAKIYTERLGSK
Ligand information
Ligand IDGAL
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-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain4bq5 Chain F Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bq5 Substrate Recognition and Hydrolysis by a Family 50 Exo-Beta-Agarase Aga50D from the Marine Bacterium Saccharophagus Degradans
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N533 Q534 Y672 E695 F742 R752 E757
Binding residue
(residue number reindexed from 1)		N489 Q490 Y628 E651 F698 R708 E713
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.81: beta-agarase.
Gene Ontology
Molecular Function
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0033916 beta-agarase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0009341 beta-galactosidase complex
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bq5, PDBe:4bq5, PDBj:4bq5
PDBsum4bq5
PubMed23921382
UniProtQ21HC5

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