Structure of PDB 5x7p Chain B Binding Site BS06

Receptor Information
>5x7p Chain B (length=1247) Species: 1117987 (Paenibacillus sp. 598K) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAGLGNVTGAVASGDSLTLTLDNGTSASDILELDVLSEELLRVDYRPSGA
APSPSTPMIDPDASWDAVGATIDTSGDPIVVTTPRMRIEIARTPARMTIK
KADGTTLLWEPASGGVFEDGVRFQRGSTDNIYGIRSFNAQEDVGGLLRNS
SDHPAHAGQQGDAGGPFMWSTAGYGVLVDSDGGYPYTDTTGKLEFYYGGT
PTEGRRYTKTNVEYYIMVGEPKEIMASYAQVTGTAPMLPKWSLGFMNFEW
GIDQDELEAHVDGYRARNIPIDAFALDYDWMDYGEDNYGEFRWNTDNFPD
AATTQLKEDMEAEGIRLIGIRKPRIITRDFANQRTQQYYDADSNGYFYPG
HNEYTDYFIPVTVRSFDPYQQASRDWWWQHSIDAFDKGIVGWWNDETDKV
DSGSAQYWFGNFSTGFTSQAMYDGQRDYTNDGVRVWQTARSYYPGAQRYA
TTLWSGDIGTQFYKGELFNWAPGMQEQPRIMLSSANLGQPKWGMDTGGFN
SLGGASGPNPSPELYTRWMQFGAFTPVFRVHGNYNQQRQPWLYGATAEEA
SKAVMHTRYSLLPYMYAYEREASETGLGLIKPLLFDYPNDPQAADYTEAW
MFGDWLLVSPVLGEAQHSKQIYLPAGTWIDYHRGQTYSGGQTIHYPVNAD
TWTDVPLFVKQGAIIPNQQVLDYVDQQSVTTVNVDIFPSASETSFTYYED
DGSSYDYESGSSFEQRLAAQDLSSSVRVEVGAGSGSYTPDVQHYVLKIHG
RAGSAVTAGGSALTGYGDLQALQAASGSGWASGRDIYGDVTYVKLPAASG
SATVVEVSGSAPSAATHAIYEVEDASRSGATPTTRAGINTNHSGYSGSGF
VDKLDVPGAAVTVYANAPVSGDYPVELRYANGSGSAKTLSVYVNAARVQQ
LSLADTGAWSQWGTQTTTLPLTAGQNIITYKYDSDAGDTGGVNLDYIRVP
FAPTQAEYAAESAKLWGGAGTSQDHWFYKGAAFVDNLTGVGAEASFDVYA
PSAGTYNLSLRYANGTGSTKTLSAIVNGGAASTVTLTSPGMNWNLWNEHT
MTATLTAGRNTISFRRNSGNSGNVNLDRLAVSASAITTLASERNLLDNGD
FERDTTYNSNWTQWQPSGQPSAFGIDSGNALHPPEGPARRNQRAYFHSDN
AYQQSIHQVVDVPVNNATYRLEAKVRMKNTTPTTARAEVQGHGGSPIYAN
ISNDGVWKTIVIDNINVTSGSVDVGFYVDSPGYTTLHIDEVTLTRAP
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 chain5x7p Chain J 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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PDB5x7p Carbohydrate-binding architecture of the multi-modular alpha-1,6-glucosyltransferase from Paenibacillus sp. 598K, which produces alpha-1,6-glucosyl-alpha-glucosaccharides from starch
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H876 W943 G975 N977
Binding residue
(residue number reindexed from 1)		H842 W909 G941 N943
Annotation score1
Enzymatic activity
Enzyme Commision number '2.4.1.-
3.2.1.20'
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016787 hydrolase activity
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:5x7p, PDBe:5x7p, PDBj:5x7p
PDBsum5x7p
PubMed28698247
UniProtA0A193PKW5

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