Structure of PDB 2yj0 Chain B Binding Site BS02

Receptor Information
>2yj0 Chain B (length=67) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHTYRVIEIVGTSPDGVDAAIQGGLARAAQTMRALDWFEVQSIRGHLVDG
AVAHFQVCMKVGFRLED
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 B 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 Q42 R45 Q57 C59
Binding residue
(residue number reindexed from 1)		E8 V10 Q41 R44 Q56 C58
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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