Structure of PDB 2bwg Chain B Binding Site BS01

Receptor Information
>2bwg Chain B (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRIDADLKLDFKDVLLRPKRSSLKSRAEVDLERTFTFRNSKQTYSGIPII
VANMDTVGTFEMAAVMSQHSMFTAIHKHYSLDDWKLFATNHPECLQNVAV
SSGSGQNDLEKMTSILEAVPQVKFICLDVANGYSEHFVEFVKLVRAKFPE
HTIMAGNVVTGEMVEELILSGADIIKVGVGPGSVCTTRTKTGVGYPQLSA
VIECADSAHGLKGHIISDGGCTCPGDVAKAFGAGADFVMLGGMFSGHTEC
AGEVIRKLKLFYGMSSDTAMNKHVAEYRASEGKTVEVPYKGDVENTILDI
LGGLRSTCTYVGAAKLKELSRRATFIRVT
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 chain2bwg Chain B Residue 1339 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bwg Structure of Human Guanosine Monophosphate Reductase Gmpr1 in Complex with Gmp
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M55 G183 S184 C186 D219 G220 G221 G243 G268 M269 S270 R286 S288 G290
Binding residue
(residue number reindexed from 1)		M54 G182 S183 C185 D218 G219 G220 G242 G263 M264 S265 R278 S280 G282
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K13 I48 P49
Catalytic site (residue number reindexed from 1) K12 I47 P48
Enzyme Commision number 1.7.1.7: GMP reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003920 GMP reductase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0006163 purine nucleotide metabolic process
GO:0009117 nucleotide metabolic process
GO:0009409 response to cold
Cellular Component
GO:0005829 cytosol
GO:1902560 GMP reductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bwg, PDBe:2bwg, PDBj:2bwg
PDBsum2bwg
PubMed
UniProtP36959|GMPR1_HUMAN GMP reductase 1 (Gene Name=GMPR)

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