Structure of PDB 6o7f Chain A Binding Site BS01

Receptor Information
>6o7f Chain A (length=371) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGIPTETKNNEFRVAITPAGVAELTRRGHEVLIQAGAGEGSAITDADF
KAAGAQLVGTADQVWADADLLLKVKEPIAAEYGRLRHGQILFTFLHLAAS
RACTDALLDSGTTSIAYETVQTADGALPLLAPMSEVAGRLAAQVGAYHLM
RTQGGRGVLMGGVPGVEPADVVVIGAGTAGYNAARIANGMGATVTVLDIN
IDKLRQLDAEFCGRIHTRYSSAYELEGAVKRADLVIGAVLVPGAKAPKLV
SNSLVAHMKPGAVLVDIAIDQGGCFEGSRPTTYDHPTFAVHDTLFYCVAN
MPASVPKTSTYALTNATMPYVLELADHGWRAACRSNPALAKGLSTHEGAL
LSERVATDLGVPFTEPASVLA
Ligand information
Ligand IDNKV
InChIInChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1
InChIKeyRSLAEWMJDPSZPS-AKAIJSEGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
CACTVS 3.385CC(C)C(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385CC(C)C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
ACDLabs 12.01C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O
FormulaC14 H19 N5 O5
NameN-(2-methylpropanoyl)adenosine
ChEMBL
DrugBank
ZINC
PDB chain6o7f Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o7f Mycobacterium tuberculosis L-alanine dehydrogenase x-ray structure in complex with N6-isobutyl adenosine
Resolution2.303 Å
Binding residue
(original residue number in PDB)		D198 S220 V239 L249
Binding residue
(residue number reindexed from 1)		D198 S220 V239 L249
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R15 K75 F94 H96 E118 T122 P128 A131 D270
Catalytic site (residue number reindexed from 1) R15 K75 F94 H96 E118 T122 P128 A131 D270
Enzyme Commision number 1.4.1.1: alanine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000286 alanine dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0001666 response to hypoxia
GO:0006524 alanine catabolic process
GO:0042853 L-alanine catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6o7f, PDBe:6o7f, PDBj:6o7f
PDBsum6o7f
PubMed
UniProtP9WQB1|DHA_MYCTU Alanine dehydrogenase (Gene Name=ald)

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