Structure of PDB 6ouw Chain A Binding Site BS01

Receptor Information
>6ouw Chain A (length=544) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSL
GAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGI
SGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGS
LTGGMALAALNTIGDMGRKMLIVLNDNEMPFAAMGVRYVGPVDGHNVQEL
VWLLERLVDLDGPTILHIVTTKGKAKFDPATGEYVPSSAYSWSAAFGEAV
TEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAG
MALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGA
THNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGN
TAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGV
VNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLH
PTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVP
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 chain6ouw Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ouw X-ray crystallography-based structural elucidation of enzyme-bound intermediates along the 1-deoxy-d-xylulose 5-phosphate synthase reaction coordinate.
Resolution2.398 Å
Binding residue
(original residue number in PDB)		H51 S54 H82 H124 A125 G153 D154 G155 S156 N183 K289 I371 E373 F398 R401
Binding residue
(residue number reindexed from 1)		H45 S48 H76 H118 A119 G147 D148 G149 S150 N177 K222 I289 E291 F316 R319
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K289 E373 R401
Catalytic site (residue number reindexed from 1) K222 E291 R319
Enzyme Commision number 2.2.1.7: 1-deoxy-D-xylulose-5-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008661 1-deoxy-D-xylulose-5-phosphate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0009228 thiamine biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0052865 1-deoxy-D-xylulose 5-phosphate biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ouw, PDBe:6ouw, PDBj:6ouw
PDBsum6ouw
PubMed31239351
UniProtQ9RUB5|DXS_DEIRA 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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