Structure of PDB 4m0k Chain B Binding Site BS01

Receptor Information
>4m0k Chain B (length=174) Species: 518766 (Rhodothermus marinus DSM 4252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TALETLKQAIRTVPDFPEPGIQFKDITPVLGHPELLRLAIEALLEPFQEQ
EITKVVGIESRGFILGGMLAHHLDAGFVPVRKKGKLPYQTLAESYQLEYG
TDTIEMHIDAIEPGDRVLIHDDVIATGGTAEATIRLVERAGGEVVGCAFL
IELTGLQGRKRLPAHVPVHTVLQL
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 chain4m0k Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m0k Crystal structure of adenine phosphoribosyltransferase from Rhodothermus marinus DSM 4252, NYSGRC Target 029775.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Q25 F26 K27 D124 V126 A128 T129 G130 T132
Binding residue
(residue number reindexed from 1)		Q22 F23 K24 D121 V123 A125 T126 G127 T129
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R64 E101 L121 A128
Catalytic site (residue number reindexed from 1) R61 E98 L118 A125
Enzyme Commision number 2.4.2.7: adenine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0002055 adenine binding
GO:0003999 adenine phosphoribosyltransferase activity
GO:0016208 AMP binding
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006168 adenine salvage
GO:0044209 AMP salvage
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4m0k, PDBe:4m0k, PDBj:4m0k
PDBsum4m0k
PubMed
UniProtD0MGF4

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