Structure of PDB 7ard Chain W Binding Site BS01

Receptor Information

>7ard Chain W (length=127) Species: 37502 (Polytomella sp. Pringsheim 198.80)

MTSRFAYVTCQKARNLYLEACRCLPFIHRLHKLEEITSLKEMRLIIKDKF
RVNSPVTDSRVTDLLIFKGREELETYLFMYKQRHHAITEYIEPYQIKKLL
IERKSSNSAFLDSFYEKAYPLVHSKYA

Ligand information

• Ligand ID: 8Q1
• InChI: InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
• InChIKey: MVHUOSAYFQKAMT-NRFANRHFSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  CACTVS 3.385: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
  ACDLabs 12.01: O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
• Formula: C23 H45 N2 O8 P S
• Name: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate;
  S-dodecanoyl-4'-phosphopantetheine
• ZINC: ZINC000535385355
• PDB chain: 7ard Chain W Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ard A ferredoxin bridge connects the two arms of plant mitochondrial complex I.
• Resolution: 3.11 Å
• Binding residue (original residue number in PDB): R24 F60 N63 S64 V66 T72 E82 Y100
• Binding residue (residue number reindexed from 1): R14 F50 N53 S54 V56 T62 E72 Y90
• Annotation score: 1

External links

• PDB: RCSB:7ard, PDBe:7ard, PDBj:7ard
• PDBsum: 7ard
• PubMed: 33768254