Structure of PDB 1rjm Chain C Binding Site BS01

Receptor Information
>1rjm Chain C (length=238) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNPFDAKAWRLVDGFDDLTDITYHRHVDDATVRVAFNRPEVRNAFRPHTV
DELYRVLDHARMSPDVGVVLLTGNGPSPKDGGWAFCSGGDLHILEVQRLI
RFMPKVVICLVNGWAAGGGHSLHVVCDLTLASREYARFKQTDADFDGGYG
SAYLARQVGQKFAREIFFLGRTYTAEQMHQMGAVNAVAEHAELETVGLQW
AAEINAKSPQAQRMLKFAFNLLDDGLVGQQLFAGEATR
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 chain1rjm Chain A Residue 315 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rjm Structure of naphthoate synthase (MenB) from Mycobacterium tuberculosis in both native and product-bound forms.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R202 Q203 V204 G205
Binding residue
(residue number reindexed from 1)		R156 Q157 V158 G159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G105 H135 G161 S164 D185 D192 G193 A279
Catalytic site (residue number reindexed from 1) G89 H92 G118 S121 D142 D146 G147 A233
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:1rjm, PDBe:1rjm, PDBj:1rjm
PDBsum1rjm
PubMed16131752
UniProtP9WNP5|MENB_MYCTU 1,4-dihydroxy-2-naphthoyl-CoA synthase (Gene Name=menB)

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