Structure of PDB 6si8 Chain B Binding Site BS01

Receptor Information
>6si8 Chain B (length=425) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDHLMLARQLPLKSVALILAGGRGTRLKDLTNKRAKPAVHFGGKFRIIDF
ALSNCINSGIRRMGVITQYQSHTLVQHIQRGWSFFNEEMNEFVDLLPAQQ
RMKGENWYRGTADAVTQNLDIIRRYKAEYVVILAGDHIYKQDYSRMLIDH
VEKGARCTVACMPVPIEEASAFGVMAVDENDKIIEFVEKPANPPSMPNDP
SKSLASMGIYVFDADYLYELLEEDDRDENSSHDFGKDLIPKITEAGLAYA
HPFPLSCVQSDPDAEPYWRDVGTLEAYWKANLDLASVVPELDMYDRNWPI
RTYNESLPPAKFVQDRSGSHGMTLNSLVSGGCVISGSVVVQSVLFSRVRV
NSFCNIDSAVLLPEVWVGRSCRLRRCVIDRACVIPEGMVIGENAEEDARR
FYRSEEGIVLVTREMLRKLGHKQER
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6si8 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6si8 The allosteric control mechanism of bacterial glycogen biosynthesis disclosed by cryoEM.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R40 H46 R52 T79 E370 R386 A387 R419
Binding residue
(residue number reindexed from 1)		R34 H40 R46 T73 E364 R380 A381 R413
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.27: glucose-1-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008878 glucose-1-phosphate adenylyltransferase activity
GO:0016208 AMP binding
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0005978 glycogen biosynthetic process
GO:0009058 biosynthetic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0010170 glucose-1-phosphate adenylyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6si8, PDBe:6si8, PDBj:6si8
PDBsum6si8
PubMed34235472
UniProtP0A6V1|GLGC_ECOLI Glucose-1-phosphate adenylyltransferase (Gene Name=glgC)

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