Structure of PDB 8a5k Chain A Binding Site BS01

Receptor Information
>8a5k Chain A (length=562) 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
AVIGDGALTAGMAFEALNHASEVDADMLVILNDNDMSISHNVGGLSNYEL
GWNYIGPIDGHDLPTLVATLRNMRDMKGPQFLHVVTKKGKGFAPAELDPI
GYHAITKLTGGPKYSSVFGQWLCDMAAQDARLLGITPAMKEGSDLVAFSE
RYPERYFDVAIAEQHAVTLAAGMACEGMKPVVAIYSTFLQRAYDQLIHDV
AVQHLDVLFAIDRAGLVGEDGPTHAGSFDISYLRCIPGMLVMTPSDEDEL
RKLLTTGYLFDGPAAVRYPRGSGPNHPIDPDLQPVEIGKGVVRRRGGRVA
LLVFGVQLAEAMKVAESLDATVVDMRFVKPLDEALVRELAGSHELLVTIE
ENAVMGGAGSAVGEFLASEGLEVPLLQLGLPDYYVEHAKPSEMLAECGLD
AAGIEKAVRQRL
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain8a5k Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a5k 1-deoxy-D-xylulose-5-phosphate synthase from Pseudomonas aeruginosa and Klebsiella pneumoniae reveals conformational changes upon cofactor binding.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H115 S158 G186 D187 G188 A189 N216 M218 S219 I220 K286 I368 E370 F395 R398
Binding residue
(residue number reindexed from 1)		H83 S126 G154 D155 G156 A157 N184 M186 S187 I188 K238 I311 E313 F338 R341
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:8a5k, PDBe:8a5k, PDBj:8a5k
PDBsum8a5k
PubMed37567475
UniProtB7V7R4|DXS_PSEA8 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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