Structure of PDB 5w10 Chain A Binding Site BS01

Receptor Information

>5w10 Chain A (length=173) Species: 267671 (Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130)

LKDSKPELIKLYSSLGKIITSSLEQQEVLSAVMEEVRLFFSPKNWSLMRY
DENSEELFFLIAEGIQFNHIRSIRLKSGEGIAGSVVQTKSPIFVENVKND
PRFSKKVDEKTGFETKTIIAVPMIFRGEVHGVIELVNRFDGSSFSPEDLV
ILQTIADFTAISLAHSDQYEKTK

Ligand information

• Ligand ID: CMP
• InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
  ACDLabs 10.04: O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
• Formula: C10 H12 N5 O6 P
• Name: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
  CYCLIC AMP;
  CAMP
• ChEMBL: CHEMBL316966
• DrugBank: DB02527
• ZINC: ZINC000003873977
• PDB chain: 5w10 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w10 Structural and Enzymatic Characterization of a cAMP-Dependent Diguanylate Cyclase from Pathogenic Leptospira Species.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): N46 W47 S48 I67 G82 I83 A84 F105 V109 F115 T117 E136
• Binding residue (residue number reindexed from 1): N44 W45 S46 I65 G80 I81 A82 F103 V107 F113 T115 E134
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.24uM
  PDBbind-CN: -logKd/Ki=6.62,Kd=0.24uM

External links

• PDB: RCSB:5w10, PDBe:5w10, PDBj:5w10
• PDBsum: 5w10
• PubMed: 28601495
• UniProt: Q72MQ6