Structure of PDB 7r50 Chain F Binding Site BS01

Receptor Information
>7r50 Chain F (length=440) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRFLDGHTPAYDLTYNDVFVVPGRSDVASRFDVDLSTVDGSGTTIPVVVA
NMTAVAGRRMAETVARRGGIVVLPQDLPITAVSETVDFVKSRDLVVDTPV
TLSPNALLHKRAHGAAVVVFEGRPIGLVTALSDFVTAPVGTDPREVFDLL
EDVAVMTAPDGTLAGVLTRTGAIRAGIYTPAVDAKGRLRIAAAVGINGDV
GAKAQALAEAGADLLVIDTAHGHQAKMLDAIKAVASLDLGLPLVAGNVVS
AEGTRDLIEAGASIVKVGVGPGAMCTTRMMTGVGRPQFSAVVECAAAARQ
LGGHVWADGGVRHPRDVALALAAGASNVMIGSWFAGTYESPGDLLFDRDD
RPYKESYGMASKRAVSFDRARKGLFEEGISTSRMSLDPARGGVEDLLDHI
TSGVRSTCTYVGAANLPELHEKVVLGVQSAAGFAEGHPLP
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain7r50 Chain F Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r50 The mycobacterial guaB1 gene encodes a guanosine 5'-monophosphate reductase with a cystathionine-beta-synthase domain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M53 G300 A301 C303 D336 G337 G338 M357 G359 S360 A388 R391
Binding residue
(residue number reindexed from 1)		M52 G272 A273 C275 D308 G309 G310 M329 G331 S332 A360 R363
Annotation score4
Enzymatic activity
Enzyme Commision number 1.7.1.7: GMP reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003920 GMP reductase activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006166 purine ribonucleoside salvage
GO:0032264 IMP salvage
Cellular Component
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:7r50, PDBe:7r50, PDBj:7r50
PDBsum7r50
PubMed35338694
UniProtA0QYE8|GUAB1_MYCS2 GMP reductase (Gene Name=guaB1)

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