Structure of PDB 6c4n Chain A Binding Site BS01

Receptor Information
>6c4n Chain A (length=424) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLGNVLLVGLGAVAIQVALDLRRHGAGRLGALNHPGRRSQRIAEALARGA
CLQLEGQGQHRWLSGNAALDVFHQDPAELRDDWQTLVLCVPADSYLDVVR
GLPWERLGGVRTLLLVSAFIGANLLVRSALPAGCQATVLSLSSYYAATKV
IDETQPLRALTKAVKRRVYLGSSRPDCPARETWRRVLAGSGVEVVPLATP
EAAEGRNVTTYVHSPFFLGEFALARILSEQGPPGFMYKLYPEGPITPGAI
GAMRRLWCELSELLRRMGAEPLNLLRFLNDDNYPVHETMLPRASIDGFAE
AGAERQEYLLFVRYAALLVDPFSPADEQGRHFDFSAVPFRRVSRDEDGLW
RLPRVPLEDYRKLALIVALAAHFDLAMPQARSLLASYENAVSRFIDCQGA
SQCHPSLYIDSRPAADAIYRQWCS
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 chain6c4n Chain A Residue 501 [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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PDB6c4n Staphylopine, pseudopaline, and yersinopine dehydrogenases: A structural and kinetic analysis of a new functional class of opine dehydrogenase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L16 G17 A18 V19 N39 H40 R44 C95 P97 S100 V104 S123 Y150 A153 T154 E364
Binding residue
(residue number reindexed from 1)		L10 G11 A12 V13 N33 H34 R38 C89 P91 S94 V98 S117 Y144 A147 T148 E358
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:6c4n, PDBe:6c4n, PDBj:6c4n
PDBsum6c4n
PubMed29618515
UniProtQ9HUX5|ODH_PSEAE Pseudopaline synthase (Gene Name=cntM)

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