Structure of PDB 6mkw Chain A Binding Site BS01

Receptor Information
>6mkw Chain A (length=237) Species: 588858 (Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPQTVRIGTATTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASD
FDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSP
IQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLT
AGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRK
DDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
Ligand information
Ligand IDHIS
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain6mkw Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6mkw The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		Y14 F52 S70 L71 S72 R77 L117 S120 T121 D161
Binding residue
(residue number reindexed from 1)		Y13 F51 S69 L70 S71 R76 L116 S119 T120 D160
Annotation score4
Binding affinityMOAD: Kd=17uM
PDBbind-CN: -logKd/Ki=4.77,Kd=17uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006865 amino acid transport
GO:0071705 nitrogen compound transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Biological Process
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Cellular Component
External links
PDB RCSB:6mkw, PDBe:6mkw, PDBj:6mkw
PDBsum6mkw
PubMed31348608
UniProtP02911|ARGT_SALTY Lysine/arginine/ornithine-binding periplasmic protein (Gene Name=argT)

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