Structure of PDB 7s04 Chain A Binding Site BS03

Receptor Information
>7s04 Chain A (length=396) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQSVCILGVTGSIGRSTLKILGQHPDKYSVFAVSAHSRISELVEICKQFR
PKVVVVPEQKIAELKTLFAQQNISDIDVLAGQEGLVDIASHTDVDIVMAA
IVGAAGLLPTLAAVKAGKRVLLANKEALVMSGEIMMQAARDHQALLLPVD
SEHNAIFQSLPHNYLQADRTGQPQLGVSKILLTASGGPFLNHSLEQLVHV
TPQQACKHPNWSMGQKISVDSATLMNKGLELIEACHLFSISEHFVTVVVH
PQSIIHSMVQYVDGSTLAQMGNPDMCTPIAHALAWPERLQTNVPALDLFE
YSQLNFQAPDTQKFPALNLARQAMRAGGLAPTILNAANEIAVEAFLMERI
GFTSIPQVVEHTLEKLENAAAESIECILDKDKVARSVAQQYISSIG
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 chain7s04 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s04 Characterization and Inhibition of 1-Deoxy-d-Xylulose 5-Phosphate Reductoisomerase: A Promising Drug Target in Acinetobacter baumannii and Klebsiella pneumoniae .
Resolution2.52 Å
Binding residue
(original residue number in PDB)		G17 T19 G20 S21 I22 H45 S46 R47 A109 I110 V111 A114 A132 N133 K134 D159 M222 G223 I226 M284
Binding residue
(residue number reindexed from 1)		G8 T10 G11 S12 I13 H36 S37 R38 A100 I101 V102 A105 A123 N124 K125 D150 M213 G214 I217 M275
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7s04, PDBe:7s04, PDBj:7s04
PDBsum7s04
PubMed34672535
UniProtB7H1U5|DXR_ACIB3 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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