Structure of PDB 3zhy Chain B Binding Site BS02

Receptor Information

>3zhy Chain B (length=370) 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
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGPMNTLNSASLVN
KGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMK
LPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVA
GGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATV
DDVLDAQRWARERAQRAVSG

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

3zhy Chain B 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	3zhy Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	S152 A176 S177 S213 N218 K219 S245 P265 M267
Binding residue (residue number reindexed from 1)	S142 A166 S167 S195 N200 K201 S227 P247 M249
Annotation score	1
Binding affinity	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:3zhy, PDBe:3zhy, PDBj:3zhy
PDBsum	3zhy
PubMed	23819803
UniProt	P9WNS1\|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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