Structure of PDB 5u1j Chain C Binding Site BS01

Receptor Information

>5u1j Chain C (length=288) Species: 84600 (Sulfolobus sp. NOB8H2)

IAKVITIHNFKGGVGKTTTTAIIAMGLGAMGKRVLLIDFDAQMSLTQIFV
REEDRLKILESSHDDKSAFALLRTMEPARIKFFHEGKGVKFGIDVIPGSY
MSIFKLMFIQSEWNILRMLDLYRDQYDYILIDTAPSDTVTIKPILRASHY
LLIPEDGTPEAFTAMRIFLNEALPKYILPRPEGGFYKYPRILGVILTRVR
RNSTAILMKHNKILEEELSNSELKDHVIYPPYFGADKDNPEDYILSSSDL
IWRDEKRAPISEVFDKLFFSKVFTEIPKEVVRRVENDQ

Ligand information

• Ligand ID: ANP
• InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
• InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
  ACDLabs 12.01: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
• Formula: C10 H17 N6 O12 P3
• Name: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
• ChEMBL: CHEMBL1230989
• ZINC: ZINC000008660410
• PDB chain: 5u1j Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u1j Structures of partition protein ParA with nonspecific DNA and ParB effector reveal molecular insights into principles governing Walker-box DNA segregation.
• Resolution: 2.95 Å
• Binding residue (original residue number in PDB): K17 T18 T19 D41 Q43 P144 R207 S256
• Binding residue (residue number reindexed from 1): K16 T17 T18 D40 Q42 P135 R198 S247
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5u1j, PDBe:5u1j, PDBj:5u1j
• PDBsum: 5u1j
• PubMed: 28373206
• UniProt: O93708