Structure of PDB 8qby Chain I Binding Site BS03

Receptor Information

>8qby Chain I (length=159) Species: 318586 (Paracoccus denitrificans PD1222)

FARATKYFLMWDFIKGFGLGMRYFVSPKPTLNYPHEKGPLSPRFRGEHAL
RRYPNGEERCIACKLCEAVCPAQAITIDAEPREDGSRRTTRYDIDMTKCI
YCGFCQEACPVDAIVEGPNFEYATETREELFYDKQKLLANGERWEAEIAR
NLQLDAPYR

Ligand information

• Ligand ID: P5S
• InChI: InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
• InChIKey: TZCPCKNHXULUIY-RGULYWFUSA-N
• SMILES:
  CACTVS 3.370: CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
  CACTVS 3.370: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
  ACDLabs 12.01: O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
• Formula: C42 H82 N O10 P
• Name: O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine;
  phosphatidyl serine
• ChEMBL: CHEMBL4297669
• DrugBank: DB00144
• ZINC: ZINC000085588270
• PDB chain: 8qby Chain I Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qby Respiratory complex I from Paracoccus denitrificans
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): F28 P31
• Binding residue (residue number reindexed from 1): F24 P27
• Annotation score: 1

External links

• PDB: RCSB:8qby, PDBe:8qby, PDBj:8qby
• PDBsum: 8qby
• UniProt: A1B486|NUOI_PARDP NADH-quinone oxidoreductase subunit I (Gene Name=nuoI)