Structure of PDB 8ixm Chain A Binding Site BS01

Receptor Information
>8ixm Chain A (length=309) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRIGVIGTGAIGGFYGLMLAHAGHDVHFLLRSEFEAVNRAGLSLNSAVHG
FRRLAPVQAYHSAQDMPPCDWLLVGAKTTGNHELAPLIRAAAAPGAKVLL
LQNGLGVEERLRPLLPESLHLLGGLCFICVHRGEPGVIEHQAYGGVNLGY
HSGPADERRRREIVEEGAALFRESGLESTAMPDLEQARWQKLVWNIPYNG
LSVLLKSSTAPLMANADSRSLIEAIMEEVIGAAGACGFILPEGYADQLLA
ATERMPDYRPSMYHDFAHGRPLELAAIYAAPLARAAAAGYRMPRVEALHQ
ALRFLEAQP
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 chain8ixm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ixm KEtopantoate reductase of Pseudomonas
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G12 G14 A15 I16 R36 S37 G80 A81 K82 G85 E88 L106 Q107 N108 I133 V135 R137 Y263 E278
Binding residue
(residue number reindexed from 1)		G7 G9 A10 I11 R31 S32 G75 A76 K77 G80 E83 L101 Q102 N103 I128 V130 R132 Y258 E273
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.169: 2-dehydropantoate 2-reductase.
Gene Ontology
Molecular Function
GO:0008677 2-dehydropantoate 2-reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ixm, PDBe:8ixm, PDBj:8ixm
PDBsum8ixm
PubMed38962820
UniProtQ9I2Y5

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