Structure of PDB 5x7p Chain A Binding Site BS02

Receptor Information
>5x7p Chain A (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 C 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)		D429 E430 R474 D491 F533 H565
Binding residue
(residue number reindexed from 1)		D395 E396 R440 D457 F499 H531
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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