Structure of PDB 8a4d Chain C Binding Site BS01

Receptor Information
>8a4d Chain C (length=563) Species: 557722 (Pseudomonas aeruginosa LESB58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLHEIPRERPATPLLDRASSPAELRRLGEADLETLADELRQYLLYTVGQT
GGHFGAGLGVVELTIALHYVFDTPDDRLVWDVGHQAYPHKILTERRELMG
TLRQKNGLAAFPRRAESEYDTFGVGHSSTSISAALGMAIAARLQGKERKS
VAVIGDGALTAGMAFEALNHASEVDADMLVILNDNDMGPGTLFEELGWNY
IGPIDGHDLPTLVATLRNMRDMKGPQFLHVVTKKGKGFAPAELDPIGYHA
ITKLEATGGPKYSSVFGQWLCDMAAQDARLLGITPAMKEGSDLVAFSERY
PERYFDVAIAEQHAVTLAAGMACEGMKPVVAIYSTFLQRAYDQLIHDVAV
QHLDVLFAIDRAGLVGEDGPTHAGSFDISYLRCIPGMLVMTPSDEDELRK
LLTTGYLFDGPAAVRYPRGSGPNHPIDPDLQPVEIGKGVVRRRGGRVALL
VFGVQLAEAMKVAESLDATVVDMRFVKPLDEALVRELAGSHELLVTIEEN
AVMGGAGSAVGEFLASEGLEVPLLQLGLPDYYVEHAKPSEMLAECGLDAA
GIEKAVRQRLDRQ
Ligand information
Ligand ID26G
InChIInChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)
InChIKeyCLAXVJRRXGSGJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)Cc2cccc(c2)CCO
ACDLabs 12.01n1c(N)c(cnc1C)Cc2cccc(c2)CCO
CACTVS 3.385Cc1ncc(Cc2cccc(CCO)c2)c(N)n1
FormulaC14 H17 N3 O
Name2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
ChEMBLCHEMBL4278850
DrugBank
ZINCZINC000038313768
PDB chain8a4d Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a4d 1-deoxy-D-xylulose-5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H115 H157 S158 H301 M346 I368 E370 F395 R398
Binding residue
(residue number reindexed from 1)		H84 H126 S127 H249 M287 I309 E311 F336 R339
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
View graph for
Biological Process
External links
PDB RCSB:8a4d, PDBe:8a4d, PDBj:8a4d
PDBsum8a4d
PubMed37567475
UniProtB7V7R4|DXS_PSEA8 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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