Structure of PDB 4e6n Chain C Binding Site BS01

Receptor Information

>4e6n Chain C (length=407) Species: 203119 (Acetivibrio thermocellus ATCC 27405)

GKKIITTRLMSSITIHEENSIAALEVMSRFAADPHWLIYLPPTMSPCETS
KKEGMLEHPIEAFEYFRTRGVGKVVCEQKHMGSRAVVIVCKDSQVAEKRF
GVLDGTAGICYTRTGRHFFDDMQLEAELIDRVRKVLDKSGFWGDFNTDWV
CLDCELMPWSAKAQKLLEEQYSAVGISGRVVLDEAVKLLKQASLNKGKNA
DINELLQRFTERSEMMQKYVEAYRKYCWPVNSIDDLKLAPFHILATEGKV
HSDKNHIWHMDTIAKYCTQDDSLIMATNHILVDVTDAESVDKGIKWWEDL
TASGGEGMVVKPYDFIVKNGRELLQPAVKCRGREYLRIIYGPEYTMDENI
ERLRNRAVGKKRSLALREFSLGMEALERFVRNEPLYRVHECVFGVLALES
EPVDPRL

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: 4e6n Chain C Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4e6n Molecular basis of bacterial protein Hen1 activating the ligase activity of bacterial protein Pnkp for RNA repair.
• Resolution: 2.39 Å
• Binding residue (original residue number in PDB): M496 E529 K531 H532 R536 E607 F704 V772 K774 K792
• Binding residue (residue number reindexed from 1): M44 E77 K79 H80 R84 E155 F241 V309 K311 K329
• Annotation score: 4

External links

• PDB: RCSB:4e6n, PDBe:4e6n, PDBj:4e6n
• PDBsum: 4e6n
• PubMed: 22847431
• UniProt: A3DJ38