Structure of PDB 1ulv Chain A Binding Site BS02

Receptor Information
>1ulv Chain A (length=1019) Species: 1665 (Arthrobacter globiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAEPPGSPGAAATWTKGDKEGVGTSLNPASKVWYTLTEGTMSEVYYPHAD
TPNTRELQFAVSDGTSAQRESEQTTRTVELADPKALSYRQTTTDNAGRWR
LTKTYVTDPRRSTVMLGVTFEVLDGGDYQLFVLSDPSLAGTSGGDTGSVT
DGALLASDLADAATPVATALVSSVGFGAVANGYVGTSDGWTDLAADGRLD
NASATAGPGNISQTGQIPLAAGGKTEFSLALGFGADTAEALATAKASLGT
GYKKVSKSYTGEWKKYLNSLDAPATSLTGALRTQYDVSLMTVKSHEDKTF
PGAFIASLTIPWGQAASAETHREGYHAVWARDMYQSVTALLAAGDEEAAA
RGVEWLFTYQQQPDGHFPQTSRVDGTIGQNGIQLDETAFPILLANQIGRT
DAGFYRNELKPAADYLVAAGPKTPQERWEETGGYSTSTLASQIAALAAAA
DIAGKNGDAGSAAVYRATADEWQRSTEKWMFTTNGPVGDGKYYLRISATG
NPNDGATRDWGNGAGVHPENAVLDGGFLEFVRLGVKAPADPYVADSLAET
DASISQETPGGRMWHRYTYDGYGEKADGSPWDGTGIGRLWPLLSGERGEY
ALANGQDALPYLETMHSAANAGYMIPEQVWDRDEPTSYGHELGRSTGSAS
PLSWAMAQYVRLAAGVKAGAPVETPQNVAARYAAGTPLSSPELSVTAPEA
LSTADSATAVVRGTTNAAKVYVSVNGTATEAPVTDGTFSLDVALTGAKNK
VTVAAVAADGGTAVEDRTVLYYGSRIGALSDPAGDDNGPGTYRYPTNSAY
VPGAFDLTGVDVYDAGDDYAFVATIAGEVTNPWGGQAISHQRVNIYLGKG
EGGATPGLPGTNINLEHAWDSVIVTDGRFDGAGVYAPDGTRTSAVSLLAV
PEARQIVTRVPKAALGGLDPATARMSVAMFGNAESGEGIGNVRPVYDGAY
WEAGDPAWIKEWRFGGGAGVFDGTIPSRDTDTDDPNALDVLVGEGQTQAA
VLDWRAGSPVVVPMLGLQP
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 chain1ulv Chain B Residue 2 [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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PDB1ulv Structural insights into substrate specificity and function of glucodextranase
Resolution2.42 Å
Binding residue
(original residue number in PDB)		Y326 W330 R332 D333 R428 W429 E430 E431 R567 Y573
Binding residue
(residue number reindexed from 1)		Y325 W329 R331 D332 R427 W428 E429 E430 R566 Y572
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.70: glucan 1,6-alpha-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004339 glucan 1,4-alpha-glucosidase activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ulv, PDBe:1ulv, PDBj:1ulv
PDBsum1ulv
PubMed14660574
UniProtQ9LBQ9

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