Structure of PDB 3ju8 Chain A Binding Site BS01

Receptor Information
>3ju8 Chain A (length=486) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMSTHYIAGQWLAGQGETLESLDPVGQGVVWSGRGADATQVDAAVCAARE
AFPAWARRPLEQRIELLERFAATLKSRADELARVIGEETGKPLWESATEV
TSMVNKVAISVQAFRERTGEKSGPLADATAVLRHKPHGVVAVFGPYNFPG
HLPNGHIVPALLAGNCVVFKPSELTPKVAELTLKAWIQAGLPAGVLNLVQ
GGRETGVALAAHRGLDGLFFTGSSRTGNLLHSQFGGQPQKILALEMGGNN
PLVVEEVADLDAAVYTIIQSAFISAGQRCTCARRLLVPQGAWGDALLARL
VAVSATLRVGRFDEQPAPFMGAVISLSAAEHLLKAQEHLIGKGAQPLLAM
TQPIDGAALLTPGILDVSAVAERPDEEFFGPLLQVIRYSDFAAAIREANA
TQYGLAAGLLSDSRERFEQFLVESRAGIVNWNKQLTGAASSAPFGGIGAS
GNHRPSAYYAADYCAYPVASLESPSVSLPATLTPGI
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3ju8 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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PDB3ju8 Crystal Structure of Succinylglutamic Semialdehyde Dehydrogenase from Pseudomonas aeruginosa
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G144 Y146 N147 L152 K170 S172 F220 T221 G222 S223 T226 E245 M246 G247 C279 E377 F379 F444
Binding residue
(residue number reindexed from 1)		G144 Y146 N147 L152 K170 S172 F220 T221 G222 S223 T226 E245 M246 G247 C279 E377 F379 F444
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N147 K170 E245 C279 E377 P455
Catalytic site (residue number reindexed from 1) N147 K170 E245 C279 E377 P455
Enzyme Commision number 1.2.1.71: succinylglutamate-semialdehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0043824 succinylglutamate-semialdehyde dehydrogenase activity
Biological Process
GO:0006525 arginine metabolic process
GO:0006527 arginine catabolic process
GO:0019544 arginine catabolic process to glutamate
GO:0019545 arginine catabolic process to succinate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ju8, PDBe:3ju8, PDBj:3ju8
PDBsum3ju8
PubMed
UniProtO50174|ASTD_PSEAE N-succinylglutamate 5-semialdehyde dehydrogenase (Gene Name=astD)

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