Structure of PDB 8a45 Chain D Binding Site BS01

Receptor Information
>8a45 Chain D (length=566) Species: 557722 (Pseudomonas aeruginosa LESB58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHEIPRERPATPLLDRASSPAELRRLGEADLETLADELRQYLLYTVGQTG
GHFGAGLGVVELTIALHYVFDTPDDRLVWDVGHQAYPHKILTERRELMGT
LRQKNGLAAFPRRAESEYDTFGVGHSSTSISAALGMAIAARLQGKERKSV
AVIGDGALTAGMAFEALNHASEVDADMLVILNDNDMSISHNVGGLSNYLA
KIEELGWNYIGPIDGHDLPTLVATLRNMRDMKGPQFLHVVTKKGKGFAPA
ELDPIGYHAITKLGGPKYSSVFGQWLCDMAAQDARLLGITPAMKEGSDLV
AFSERYPERYFDVAIAEQHAVTLAAGMACEGMKPVVAIYSTFLQRAYDQL
IHDVAVQHLDVLFAIDRAGLVGEDGPTHAGSFDISYLRCIPGMLVMTPSD
EDELRKLLTTGYLFDGPAAVRYPRGSGPNHPIDPDLQPVEIGKGVVRRRG
GRVALLVFGVQLAEAMKVAESLDATVVDMRFVKPLDEALVRELAGSHELL
VTIEENAVMGGAGSAVGEFLASEGLEVPLLQLGLPDYYVEHAKPSEMLAE
CGLDAAGIEKAVRQRL
Ligand information
Ligand IDHTL
InChIInChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1
InChIKeyGYRGKLZCJRVYRV-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC(=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
CACTVS 3.341CC(=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O
FormulaC14 H21 N4 O8 P2 S
Name2-ACETYL-THIAMINE DIPHOSPHATE;
2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZO LIUM INNER SALT P,P'-DIOXIDE
ChEMBL
DrugBankDB02410
ZINCZINC000013546639
PDB chain8a45 Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a45 Structural analysis of 1-deoxy-D-xylulose 5-phosphate synthase from Pseudomonas aeruginosa with 2-acetyl thiamine diphosphate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A87 H115 S158 G186 D187 G188 A189 N216 M218 S219 I220 K286 I368 E370 F395 R398
Binding residue
(residue number reindexed from 1)		A55 H83 S126 G154 D155 G156 A157 N184 M186 S187 I188 K243 I315 E317 F342 R345
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.7: 1-deoxy-D-xylulose-5-phosphate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008661 1-deoxy-D-xylulose-5-phosphate synthase activity
Biological Process
GO:0016114 terpenoid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8a45, PDBe:8a45, PDBj:8a45
PDBsum8a45
PubMed37567475
UniProtB7V7R4|DXS_PSEA8 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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