Structure of PDB 8ogh Chain B Binding Site BS01

Receptor Information
>8ogh Chain B (length=548) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVV
ELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGY
PSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALT
GGMCWEALNNIAASRRPVIIVVNDNGRSYGGGPQLLFTDLGLKYVGPVDG
HDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEPGWTATFSDALIGY
AQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAM
GGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHN
GMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVG
EDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGI
GVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRA
EIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGT
Ligand information
Ligand IDVMI
InChIInChI=1S/C18H31N4O11P3S/c1-5-6-8-31-34(24,25)18(4,23)17-22(11-14-10-20-13(3)21-16(14)19)12(2)15(37-17)7-9-32-36(29,30)33-35(26,27)28/h10,23H,5-9,11H2,1-4H3,(H5-,19,20,21,24,25,26,27,28,29,30)/p+1/t18-/m0/s1
InChIKeyKQPODQFTFSEDTF-SFHVURJKSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
CACTVS 3.385CCCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 2.0.7CCCCOP(=O)(C(C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O
OpenEye OEToolkits 2.0.7CCCCOP(=O)([C@@](C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O
FormulaC18 H32 N4 O11 P3 S
Name[(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain8ogh Chain B 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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PDB8ogh Structure of Mycobacterium tuberculosis 1-Deoxy-D-Xylulose 5-Phosphate Synthase in Complex with Butylacetylphosphonate
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H40 P43 T69 H71 A114 G143 D144 G145 A146 N173 I363 E365 F390 D422
Binding residue
(residue number reindexed from 1)		H42 P45 T71 H73 A116 G145 D146 G147 A148 N175 I286 E288 F313 D345
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:8ogh, PDBe:8ogh, PDBj:8ogh
PDBsum8ogh
PubMed
UniProtP9WNS3|DXS_MYCTU 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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