Structure of PDB 4me4 Chain B Binding Site BS04

Receptor Information

>4me4 Chain B (length=363) Species: 123214 (Persephonella marina EX-H1)

YQDPERKLKILLDYSSKIANEKDLRNVLLFLTDLAKEIMEADRASIFLYD
DQKKTLWTIVAHGVDRIEIDADKGIAGYVFRTGEILNIPDAYKDPRFDRD
IDKRTGYRTRTILAVPLFDRKQNIIGVFQVINKLTNSVFTEEDIELLRHI
SLYASSTIENAILYEKLKKAHEDVIYRLSHATKFKDPETQNHIIRVGLYA
EILAREAGLDEEDVELVKLAAPMHDIGKVGIPDRVLLKPGKLNDEEWEIM
KKHTIYGYEILKGGDSRLLQIAADIAIEHHERWDGTGYPFGKKGEEISIY
GRMTSISDVFDALTSDRPYKKAWDMDRTVRFFKEQKGKHFDPFLTDIFLK
NIDQMFSIKRELR

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: 4me4 Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4me4 Crystal structure of an HD-GYP domain cyclic-di-GMP phosphodiesterase reveals an enzyme with a novel trinuclear catalytic iron centre.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): E185 H189 H277 D305 A309 L310 R314
• Binding residue (residue number reindexed from 1): E188 H192 H280 D308 A312 L313 R317
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4me4, PDBe:4me4, PDBj:4me4
• PDBsum: 4me4
• PubMed: 24176013
• UniProt: C0QQ26