Structure of PDB 2yj0 Chain A Binding Site BS01

Receptor Information
>2yj0 Chain A (length=68) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNHTYRVIEIVGTSPDGVDAAIQGGLARAAQTMRALDWFEVQSIRGHLVD
GAVAHFQVCMKVGFRLED
Ligand information
Ligand ID420
InChIInChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21)
InChIKeyQDHGMMDEGVINBU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)CI
ACDLabs 10.04ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O)CI
FormulaC16 H20 I N3 O3 S
NameN-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE
ChEMBL
DrugBank
ZINCZINC000058633599
PDB chain2yj0 Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yj0 Chemical Engineering of Mycobacterium Tuberculosis Dodecin Hybrids.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E9 V11 R45 C59
Binding residue
(residue number reindexed from 1)		E9 V11 R45 C59
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:2yj0, PDBe:2yj0, PDBj:2yj0
PDBsum2yj0
PubMed21897938
UniProtQ8VK10

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