Structure of PDB 2zq0 Chain B Binding Site BS02

Receptor Information
>2zq0 Chain B (length=705) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKE
TKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQ
PMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIA
FWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMM
KTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTP
CNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWD
MITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAH
GFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIK
MMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYG
QWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEY
ESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTI
ARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAE
PGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYAD
AKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAK
GLKRL
Ligand information
Ligand IDAC1
InChIInChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1
InChIKeyRBZIIHWPZWOIDU-ZCGMLSCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO
ACDLabs 10.04OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C
CACTVS 3.341C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O
FormulaC13 H23 N O8
Name4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose;
6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucose;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose
ChEMBL
DrugBankDB02218
ZINCZINC000058638973
PDB chain2zq0 Chain D Residue 3 [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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PDB2zq0 Structural and functional analysis of a glycoside hydrolase family 97 enzyme from Bacteroides thetaiotaomicron.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E194 S217 W331 E391 W397 H437 E439 K467 V471 H507 E508 E526 E532
Binding residue
(residue number reindexed from 1)		E161 S184 W298 E358 W364 H404 E406 K434 V438 H474 E475 E493 E499
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2zq0, PDBe:2zq0, PDBj:2zq0
PDBsum2zq0
PubMed18981178
UniProtG8JZS4|SUSB_BACTN Glucan 1,4-alpha-glucosidase SusB (Gene Name=susB)

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