Structure of PDB 2klh Chain B Binding Site BS02

Receptor Information

>2klh Chain B (length=152) Species: 10116 (Rattus norvegicus)

MRRSVYFCGSIRGGREDQALYARIVSRLRRYGKVLTEHVADAELEPLGEE
AAGGDQFIHEQALNWLQQADVVVAEVTQPSLGVGYELGRAVALGKPILCL
FRPQSGRVLSAMIRGAADGSRFQVWDYAEGEVETMLDRYFEAYLVEHHHH
HH

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: 2klh Chain B Residue 187

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2klh Structural characterization of the mammalian deoxynucleotide N-hydrolase Rcl and its stabilizing interactions with two inhibitors
• Resolution: N/A
• Binding residue (original residue number in PDB): Y13 G16 S17 I18 Y28 H45 I65 Q68 A69 W72 E93
• Binding residue (residue number reindexed from 1): Y6 G9 S10 I11 Y21 H38 I58 Q61 A62 W65 E86
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.2.-

Gene Ontology

Molecular Function

• GO:0070694 deoxyribonucleoside 5'-monophosphate N-glycosidase activity

Biological Process

• GO:0009159 deoxyribonucleoside monophosphate catabolic process

External links

• PDB: RCSB:2klh, PDBe:2klh, PDBj:2klh
• PDBsum: 2klh
• PubMed: 19822152
• UniProt: O35820|DNPH1_RAT 5-hydroxymethyl-dUMP N-hydrolase (Gene Name=Dnph1)