Structure of PDB 6tep Chain D Binding Site BS01

Receptor Information
>6tep Chain D (length=413) Species: 391904 (Bifidobacterium longum subsp. infantis ATCC 15697 = JCM 1222 = DSM 20088) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYN
AGLCLPIALPHRTFIALKPREDTKVRVVSGVAPDKVAEADLDGLKARGVD
GWSAYPTGVAWALRQAGFDKVKGFDAAFVSCVPLGSGLSSSAAMTCSTAL
ALDDVYGLGYGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEG
HALLLDCRPELTPLENVSQQEFDLDKYNLELLVVDTQAPHQGQYAQRRAT
CEEAAKILGVANLRVTADGISKADDQFQALKETLDALPDETMKKRVRHVV
TEIERVRSFVRAFAQGDIKAAGRLFNASHDSLAADYEVTVPELDIAVDVA
RKNGAYGARMTGGGFGGSIIALVDKGQGHEIAQKIADRFEKEGFNAPRAL
PAFAAASASREAK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6tep Chain D Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tep Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S80 V82 W103 Y106 L135 G136 G138 S140 S141 S142 M145
Binding residue
(residue number reindexed from 1)		S79 V81 W102 Y105 L134 G135 G137 S139 S140 S141 M144
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.6: galactokinase.
Gene Ontology
Molecular Function
GO:0004335 galactokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006012 galactose metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tep, PDBe:6tep, PDBj:6tep
PDBsum6tep
PubMed32619452
UniProtB7GUI0

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