Structure of PDB 3rk0 Chain A Binding Site BS01

Receptor Information

>3rk0 Chain A (length=214) Species: 186497 (Pyrococcus furiosus DSM 3638)

LADVAVLYSGGKDSNYALYWAIKNRFSVKFLVTMVSENEMYHTINANLTD
LQARALGIPLVKGFTKEVEDLKRVLSGLKIQGIVAGALASKYQRKRIEKV
AKELGLEVYTPARDAKEYMRELLNLGFKIMVVGVSAYGLDESWLGRILDE
SALEELITLNEKYKVHVAGEGGEFETFVLDMPLFKYKIVVDKAKKVTSSG
KLIIEEAHLESKLE

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: 3rk0 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rk0 A large conformational change in the putative ATP pyrophosphatase PF0828 induced by ATP binding.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): L10 S12 G14 D16 S17 A96 G97 Q104 R107
• Binding residue (residue number reindexed from 1): L7 S9 G11 D13 S14 A85 G86 Q93 R96
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0017178 diphthine-ammonia ligase activity

Biological Process

• GO:0017183 protein histidyl modification to diphthamide

External links

• PDB: RCSB:3rk0, PDBe:3rk0, PDBj:3rk0
• PDBsum: 3rk0
• PubMed: 22102225
• UniProt: Q8U2K6