Structure of PDB 6h1u Chain A Binding Site BS01

Receptor Information
>6h1u Chain A (length=287) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPTPVGMEIMPPQPPLPPDSSSQDCDPTASLRPFATKAEADAAVADIRAR
GRLIVGLDIGSNLFSFRDPITGEITGFDVDIAGEVARDIFGVPSHVEYRI
LSAAERVTALQKSQVDIVVKTMSITCERRKLVNFSTVYLDANQRILAPRD
SPITKVSDLSGKRVCVARGTTSLRRIREIAPPPVIVSVVNWADCLVALQQ
REIDAVSTDDTILAGLVEEDPYLHIVGPDMADQPYGVGINLDNTGLVRFV
NGTLERIRNDGTWNTLYRKWLTVLGPAPAPPTPRYVD
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain6h1u 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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PDB6h1u An Aspartate-Specific Solute-Binding Protein Regulates Protein Kinase G Activity To Control Glutamate Metabolism in Mycobacteria.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		R147 T162 S164 R169 T211 T212 W232 D250 I253
Binding residue
(residue number reindexed from 1)		R106 T121 S123 R128 T170 T171 W191 D209 I212
Annotation score4
Binding affinityMOAD: Kd=4.8uM
PDBbind-CN: -logKd/Ki=5.32,Kd=4.8uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005576 extracellular region
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Cellular Component
External links
PDB RCSB:6h1u, PDBe:6h1u, PDBj:6h1u
PDBsum6h1u
PubMed30065086
UniProtP96257

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