Structure of PDB 1rjn Chain B Binding Site BS02

Receptor Information
>1rjn Chain B (length=275) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSDNPFDAKAWRLVDGFDDLTDITYHRHVDDATVRVAFNRPEVRNAFRP
HTVDELYRVLDHARMSPDVGVVLLTGNGPSPKDGGWAFCSGGDQRHILEV
QRLIRFMPKVVICLVNGWAAGGGHSLHVVCDLTLASREYARFKQTDADVG
SFDGGYGSAYLARQVGQKFAREIFFLGRTYTAEQMHQMGAVNAVAEHAEL
ETVGLQWAAEINAKSPQAQRMLKFAFNLLDDGLVGQQLFAGEATRLAYMT
DEAVEGRDAFLQKRPPDWSPFPRYF
Ligand information
Ligand IDEP1
InChIInChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
InChIKeyOWXMKDGYPWMGEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCN1CCN(CCC[S](O)(=O)=O)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCCS(=O)(=O)O)CCO
ACDLabs 10.04O=S(=O)(O)CCCN1CCN(CCO)CC1
FormulaC9 H20 N2 O4 S
Name3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID
ChEMBL
DrugBank
ZINCZINC000019370281
PDB chain1rjn Chain B Residue 1211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rjn Structure of naphthoate synthase (MenB) from Mycobacterium tuberculosis in both native and product-bound forms.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R202 Q203 V204 M227
Binding residue
(residue number reindexed from 1)		R163 Q164 V165 M188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G105 H135 G161 S164 D185 S190 D192 G193 A279
Catalytic site (residue number reindexed from 1) G92 H96 G122 S125 D146 S151 D153 G154 A240
Enzyme Commision number 4.1.3.36: 1,4-dihydroxy-2-naphthoyl-CoA synthase.
Gene Ontology
Molecular Function
GO:0008935 1,4-dihydroxy-2-naphthoyl-CoA synthase activity
GO:0016829 lyase activity
Biological Process
GO:0009234 menaquinone biosynthetic process
GO:0034214 protein hexamerization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rjn, PDBe:1rjn, PDBj:1rjn
PDBsum1rjn
PubMed16131752
UniProtP9WNP5|MENB_MYCTU 1,4-dihydroxy-2-naphthoyl-CoA synthase (Gene Name=menB)

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