Structure of PDB 2b8w Chain A Binding Site BS03

Receptor Information

>2b8w Chain A (length=288) Species: 9606 (Homo sapiens)

HMTGPMCLIENTNGRLMANPEALKILSAITQPMVVVAIVGLYRTGKSYLM
NKLAGKKKGFSLGSTVQSHTKGIWMWCVPHPKKPGHILVLLDTEGLGDVE
KGDNQNDSWIFALAVLLSSTFVYNSIGTINQQAMDQLYYVTELTHRIRSK
SVSFFPDFVWTLRDFSLDLEADGQPLTPDEYLTYSLKLKKGTSQKDETFN
LPRLCIRKFFPKKKCFVFDRPVHRRKLAQLEKLQDEELDPEFVQQVADFC
SYIFSNSKTKTLSGGIQVNGPRLESLVLTYVNAISSGD

Ligand information

• Ligand ID: 5GP
• InChI: InChI=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
• InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
• SMILES:
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
• Formula: C10 H14 N5 O8 P
• Name: GUANOSINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL283807
• DrugBank: DB01972
• ZINC: ZINC000002159505
• PDB chain: 2b8w Chain A Residue 593

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2b8w How guanylate-binding proteins achieve assembly-stimulated processive cleavage of GTP to GMP.
• Resolution: 2.22 Å
• Binding residue (original residue number in PDB): R48 T49 G50 K51 S52 G68 R183 D184 P241 L250
• Binding residue (residue number reindexed from 1): R43 T44 G45 K46 S47 G63 R163 D164 P221 L230
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.6.1.-
  3.6.5.-

Gene Ontology

Molecular Function

• GO:0003924 GTPase activity
• GO:0005525 GTP binding

External links

• PDB: RCSB:2b8w, PDBe:2b8w, PDBj:2b8w
• PDBsum: 2b8w
• PubMed: 16511497
• UniProt: P32455|GBP1_HUMAN Guanylate-binding protein 1 (Gene Name=GBP1)