Structure of PDB 8hi6 Chain A Binding Site BS02

Receptor Information

>8hi6 Chain A (length=534) Species: 383372 (Roseiflexus castenholzii DSM 13941)

RRLEGKVALITGGAGNIGEVITRRFLAEGATVVITGRNAEKLAVYRRRLI
DEERVAPERVVALRMDGSDIAQVRAGVAQIVHGGTDVPIPLHRIDILVNN
AGSAGPRRRLVDIPLEPSEVQPPDSETLAQAVGNLVGITWNLTRAAAPHM
PSGSSVINISTIFSRTDYYGRIAYVAPKAALNALSDGLARELGVRGIRVN
TIYPGPIESERIYTMFQAMDALKGQPEGDTASGFLRMMRLSRIDQNGEVV
KRFPSPVDVANTAVFLASDESAAFTGHAFEVTHGMEVPTESRTTFVSRPG
LRSVDATGKVILICAGDQVDDAVALADTLRSCRATVVIGFRDPRALEKAS
VLLRERPTMTAEARLVRLDPLDPRAAAQTLEQIHAELGAIHHAVVLPGQS
ASLIEVDDQVVERFLHQELVGTIALARELARFWEEYPSGSSMHRVLFVSN
PDDQQGNQYSHILRAAVEQLVRVWRHESEYDSVNPSAAVWANQLIRYVNN
EMANLDFTCAWVAKLLGSDRRIAEINLYLPEEIV

Ligand information

• Ligand ID: NAP
• InChI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: XJLXINKUBYWONI-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
• Formula: C21 H28 N7 O17 P3
• Name: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
  2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
• ChEMBL: CHEMBL295069
• DrugBank: DB03461
• PDB chain: 8hi6 Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hi6 Structural basis of a bi-functional malonyl-CoA reductase (MCR) from the photosynthetic green non-sulfur bacterium Roseiflexus castenholzii.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G16 G19 N20 I21 R41 N42 M69 D70 N104 A105 G106 I142 I163 T165 Y178 K182 P208 G209 I211 R215 I216
• Binding residue (residue number reindexed from 1): G12 G15 N16 I17 R37 N38 M65 D66 N100 A101 G102 I138 I159 T161 Y174 K178 P204 G205 I207 R211 I212
• Annotation score: 4

External links

• PDB: RCSB:8hi6, PDBe:8hi6, PDBj:8hi6
• PDBsum: 8hi6
• PubMed: 37278533
• UniProt: A7NN59