Structure of PDB 8bob Chain C Binding Site BS01

Receptor Information
>8bob Chain C (length=412) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIPSKLSRPVRLDHTVVRERLLAKLSGANNFRLALITSPAGYGKTTLIS
QWAAGKNDIGWYSLDEGDNQQERFASYLIAAVQQATNGHCAICETMAQKR
QYASLTSLFAQLFIELAEWHSPLYLVIDDYHLITNPVIHESMRFFIRHQP
ENLTLVVLSRNLPQLGIANLRVRDQLLEIGSQQLAFTHQEANEFFDCRLS
SPIEAAESSRICDDVSGWATALQLIALSARQNTHSAHKSARRLAGINASH
LSDYLVDEVLDNVDLATRHFLLKSAILRSMNDALITRVTGEENGQMRLEE
IERQGLFLQRMDDTGEWFCYHPLFGNFLRQRCQWELAAELPEIHRAAAES
WMAQGFPSEAIHHALAAGDALMLRDILLNHAWSLFNHSELSLLEESLKAN
PAAAIAIAIIEV
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 chain8bob Chain C Residue 501 [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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PDB8bob Structural basis for negative regulation of the Escherichia coli maltose system.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		T16 V17 G42 Y43 G44 T46 T47 F186 F194 R198 Q223 H321
Binding residue
(residue number reindexed from 1)		T16 V17 G42 Y43 G44 T46 T47 F186 F194 R198 Q223 H321
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8bob, PDBe:8bob, PDBj:8bob
PDBsum8bob
PubMed37582800
UniProtP06993|MALT_ECOLI HTH-type transcriptional regulator MalT (Gene Name=malT)

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