Structure of PDB 4k99 Chain A Binding Site BS07

Receptor Information

>4k99 Chain A (length=354) Species: 10090 (Mus musculus)

KLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNTG
SYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKGNPLSHFL
EGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRNPE
EISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPKNA
KDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECLKLMK
YLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSCFDKL
LAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERNNGFP
IFDK

Ligand information

• Ligand ID: GDO
• InChI: InChI=1S/C10H14N5O7P/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(22-9)2-21-23(18,19)20/h3-5,9,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1
• InChIKey: FDFODSATEZEUMJ-OBXARNEKSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc2c(n1C3C(CC(O3)COP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.370: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)C[CH]3O
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3
  OpenEye OEToolkits 1.7.6: c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.370: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)C[C@H]3O
• Formula: C10 H14 N5 O7 P
• Name: 3'-deoxy-guanosine 5'-monophosphate
• ZINC: ZINC000013517233
• PDB chain: 4k99 Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k99 Cyclic [G(2',5')pA(3',5')p] is the metazoan second messenger produced by DNA-activated cyclic GMP-AMP synthase.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): M215 P292 D307 R364 S366 S368
• Binding residue (residue number reindexed from 1): M67 P140 D155 R212 S214 S216
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.7.7.86: cyclic GMP-AMP synthase.

External links

• PDB: RCSB:4k99, PDBe:4k99, PDBj:4k99
• PDBsum: 4k99
• PubMed: 23647843
• UniProt: Q8C6L5|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)