Structure of PDB 1rjn Chain A Binding Site BS01

Receptor Information
>1rjn Chain A (length=259) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNPFDAKAWRLVDGFDDLTDITYHRHVDDATVRVAFNRPEVRNAFRPHTV
DELYRVLDHARMSPDVGVVLLTGNGPSPKDGGWAFCSGGDQARAGRLHIL
EVQRLIRFMPKVVICLVNGWAAGGGHSLHVVCDLTLASREYARFKQTDAD
VGSFDGGYGSAYLARQVGQKFAREIFFLGRTYTAEQMHQMGAVNAVAEHA
ELETVGLQWAAEINAKSPQAQRMLKFAFNLLDDGLVGQQLFAGEATRLAY
MTDEAVEGR
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 V204 G205
Binding residue
(residue number reindexed from 1)		R165 V167 G168
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) G89 H98 G124 S127 D148 S153 D155 G156 A242
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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