Structure of PDB 8hi5 Chain A Binding Site BS02

Receptor Information
>8hi5 Chain A (length=647) Species: 383372 (Roseiflexus castenholzii DSM 13941) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GWAESLFGLHMGKVALITGGSAGIGGQIGRLLALSGAHVMLAARNADQLE
QMRASIVREVRDASYPDAESRVAIFPGSDVSDIDGLERLVNHTVRVFGKV
DYLINNAGIAGAEEMVIDMPVDAWRHTLRANLISNYALLRRLAPQMKAAG
GAYVLNVSSYFGGEKYVAIPYPNRSDYAVSKAGQRAMVESLARFLGPEIQ
INAIAPGPVEPGLFMRRARLILENKRLNEVFAALLAARHEGATIADLLPD
LFANDIQSIANSAAMPAPLRRLATMLRETSDAGGSAQSYLMNATIARKLL
NRLENGGYITLHDRRALTVEPPEPFFTEAQIEREAIKVRDGILGMLHLQR
MPTEFDVALATVFYLADRNVTGETFHPSGGLRFERTVTEGELFGKPGQQR
LERLKGSVVYLIGEHLRQHLVLLARTFLDEIHVARVVLLTETTQAATDLA
AELSDYEAAGRFVVIPTCGDIEGGIDRAMAEYGRPGPVISTPFRPLPDRA
LSARNGDWSSVLTTAEFEELVEQQITHHFRVARKAGLIEGANVTLVTPPT
SARSTSEEFALANFVKTTLHALTATAGAESERTVPHVPVNQVDLTRRARS
EEPRTPSEEEEELQRFVNAVLLTSAPLPTPLESRYRARIYRGNAITV
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8hi5 Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hi5 Structural basis of a bi-functional malonyl-CoA reductase (MCR) from the photosynthetic green non-sulfur bacterium Roseiflexus castenholzii.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G591 S593 A615 R616 N617 S650 D651 V652 N678 G680 Y749 K753 P778
Binding residue
(residue number reindexed from 1)		G19 S21 A43 R44 N45 S78 D79 V80 N106 G108 Y177 K181 P206
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links