Structure of PDB 3zi0 Chain A Binding Site BS01

Receptor Information
>3zi0 Chain A (length=357) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQT
GVTNIAVIPYHGSDAATRLVEQTEADVVLNALVGALGLRPTLAALKTGAR
LALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCLRGGTPDEVAKL
VLTASGGPFRGWSAADLEHVTPEQAGPMNTLNSASLVNKGLEVIETHLLF
GIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMKLPISLALGWPRR
VSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVAGGCMTAVYNAAN
EEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATVDDVLDAQRWARE
RAQRAVS
Ligand information
Ligand IDFM8
InChIInChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)/t18-/m0/s1
InChIKeyCGKYBZFXVQNZBL-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Cn2cncn2)C(=O)N(CC[C@@H](c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O
CACTVS 3.370ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
ACDLabs 12.01Clc1ccc(cc1Cl)C(P(=O)(O)O)CCN(O)C(=O)c2ccccc2Cn3ncnc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Cn2cncn2)C(=O)N(CCC(c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O
FormulaC19 H19 Cl2 N4 O5 P
Name[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000096273634
PDB chain3zi0 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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PDB3zi0 Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S152 E153 A176 S177 N209 S213 N218 K219 S245 P265
Binding residue
(residue number reindexed from 1)		S130 E131 A154 S155 N179 S183 N188 K189 S215 P235
Annotation score1
Binding affinityMOAD: Kd=0.04uM
PDBbind-CN: -logKd/Ki=7.40,Kd=0.04uM
BindingDB: IC50=13000nM,Kd=40nM
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:3zi0, PDBe:3zi0, PDBj:3zi0
PDBsum3zi0
PubMed23819803
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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