Structure of PDB 3zhz Chain A Binding Site BS01

Receptor Information
>3zhz Chain A (length=365) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQ
TGVTNIAVADEDIPYHGSDAATRLVEQTEADVVLNALVGALGLRPTLAAL
KTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCLRGGTPD
EVAKLVLTASGGPFRGWSAADLEHVTPEQAGAHPNTLNSASLVNKGLEVI
ETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMKLPISLA
LGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVAGGCMTA
VYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATVDDVLDA
QRWARERAQRAVSGM
Ligand information
Ligand IDFM7
InChIInChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1
InChIKeyUCTDTGFTTGTERG-NRFANRHFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)C(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
CACTVS 3.385ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
FormulaC23 H20 Cl2 F3 N2 O5 P
Name[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000096273636
PDB chain3zhz Chain A Residue 1390 [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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PDB3zhz Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		S152 E153 A176 S177 S213 N218 K219 M267
Binding residue
(residue number reindexed from 1)		S135 E136 A159 S160 S189 N194 K195 M243
Annotation score1
Binding affinityMOAD: Kd=0.09uM
PDBbind-CN: -logKd/Ki=7.05,Kd=0.09uM
BindingDB: Kd=90nM,IC50=19000nM
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051483 terpenoid biosynthetic process, mevalonate-independent
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zhz, PDBe:3zhz, PDBj:3zhz
PDBsum3zhz
PubMed23819803
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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