Structure of PDB 3wfa Chain B Binding Site BS01

Receptor Information
>3wfa Chain B (length=701) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKELD
SKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMND
RSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIP
GDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDD
GLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTP
WRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITG
KGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDA
VLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMH
HETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMN
NHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFG
GNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQL
ALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEY
ITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDA
DWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKR
L
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain3wfa Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wfa Catalytic role of the calcium ion in GH97 inverting glycoside hydrolase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y407 R449
Binding residue
(residue number reindexed from 1)		Y370 R412
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.3: glucan 1,4-alpha-glucosidase.
Gene Ontology
Molecular Function
GO:0004339 glucan 1,4-alpha-glucosidase activity
GO:0004558 alpha-1,4-glucosidase activity
GO:0005509 calcium ion binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005983 starch catabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wfa, PDBe:3wfa, PDBj:3wfa
PDBsum3wfa
PubMed
UniProtG8JZS4|SUSB_BACTN Glucan 1,4-alpha-glucosidase SusB (Gene Name=susB)

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