Structure of PDB 3zhx Chain A Binding Site BS02

Receptor Information

>3zhx Chain A (length=372) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQ
TGVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGL
RPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQC
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGAPMNTLNSASLV
NKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDM
KLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGV
AGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPAT
VDDVLDAQRWARERAQRAVSGM

Ligand information

Ligand ID

FM6

InChI

InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)/t15-/m0/s1

InChIKey

ZQCVCGYWPNFEAH-HNNXBMFYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O
CACTVS 3.385	ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2
CACTVS 3.385	ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2
ACDLabs 12.01	Clc1ccc(cc1Cl)C(CCN(O)C(=O)c2ccccc2)P(=O)(O)O

Formula

C16 H16 Cl2 N O5 P

Name

[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid;
[3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid

PDB chain

3zhx Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3zhx Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D151 S152 A176 S177 S213 N218 K219 S245 P265 M267
Binding residue (residue number reindexed from 1)	D141 S142 A166 S167 S196 N201 K202 S228 P248 M250
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.68,Kd=0.21uM BindingDB: Kd=210nM,IC50=320nM

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

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Molecular Function

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Biological Process

External links

PDB	RCSB:3zhx, PDBe:3zhx, PDBj:3zhx
PDBsum	3zhx
PubMed	23819803
UniProt	P9WNS1\|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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