Structure of PDB 8ix9 Chain A Binding Site BS01

Receptor Information
>8ix9 Chain A (length=310) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQRIGVIGTGAIGGFYGLMLAHAGHDVHFLLRSEFEAVNRAGLSLNSAVH
GFRRLAPVQAYHSAQDMPPCDWLLVGAKTTGNHELAPLIRAAAAPGAKVL
LLQNGLGVEERLRPLLPESLHLLGGLCFICVHRGEPGVIEHQAYGGVNLG
YHSGPADERRRREIVEEGAALFRESGLESTAMPDLEQARWQKLVWNIPYN
GLSVLLKSSTAPLMANADSRSLIEAIMEEVIGAAGACGFILPEGYADQLL
AATERMPDYRPSMYHDFAHGRPLELAAIYAAPLARAAAAGYRMPRVEALH
QALRFLEAQP
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain8ix9 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ix9 KEtopantoate reductase of Pseudomonas
Resolution2.198 Å
Binding residue
(original residue number in PDB)		G12 G14 A15 I16 R36 S37 G80 A81 K82 L89 L106 N108 C131 I133 R137 K196 S266 E278
Binding residue
(residue number reindexed from 1)		G8 G10 A11 I12 R32 S33 G76 A77 K78 L85 L102 N104 C127 I129 R133 K192 S262 E274
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:8ix9, PDBe:8ix9, PDBj:8ix9
PDBsum8ix9
PubMed38962820
UniProtQ9I2Y5

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