Structure of PDB 1cja Chain B Binding Site BS01

Receptor Information

>1cja Chain B (length=327) Species: 5791 (Physarum polycephalum)

AGALWEIEKELFTKLPAPSSAINSHLQPAKPFKVDLSTAVSYNDIGDINW
KNLQQFKGIERSEKGTEGLFFVETESGVFIVKRSTNIESETFCSLLCMRL
GLHAPKVRVVSSNSEEGTNMLECLAAIDKSFRVITTLANQANILLMELVR
GITLNKLTTTSAPEVLTKSTMQQLGSLMALDVIVNNSDRLPIAWTNEGNL
DNIMLSERGATVVPIDSKIIPLDASHPHGERVRELLRTLIAHPGHESSQF
HSIRDIITLYTGYDVGTEGSISMQEGFLATVRECASFDLDAFERELLSWQ
ESLQKCHNLSISPQAIPFILRMLRIFH

Ligand information

• Ligand ID: AMP
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 1cja Chain B Residue 525

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cja The crystal structure of the Physarum polycephalum actin-fragmin kinase: an atypical protein kinase with a specialized substrate-binding domain.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): K80 G81 T82 I96 M162 V165 I231 D232
• Binding residue (residue number reindexed from 1): K64 G65 T66 I80 M146 V149 I215 D216
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

External links

• PDB: RCSB:1cja, PDBe:1cja, PDBj:1cja
• PDBsum: 1cja
• PubMed: 10357805
• UniProt: P80197|AFK_PHYPO Actin-fragmin kinase