Structure of PDB 7txk Chain A Binding Site BS01

Receptor Information
>7txk Chain A (length=272) Species: 373153 (Streptococcus pneumoniae D39) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKENLIIAGKIGPEPEILANMYKLLIEENTSMTATVKPNFGTTSFLYEA
LKKGDIDIYPEFTGTVTESLLQPSPKVSHEPEQVYQVARDGIAKQDHLAY
LKPMSYQNTYAVAVPKKIAQEYGLKTISDLKKVEGQLKAGFTLEFNDRED
GNKGLQSMYGLNLNVATMQPALRYQAIHSGDIQITDAYSTDAELERYDLQ
VLEDDKQLFPPYQGAPLMKEALLKKHPELERVLNTLAGKITESQMSQLNY
QVGVEGKSAKQVAKEFLQEQVC
Ligand information
Ligand IDLW8
InChIInChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChIKeySSISHJJTAXXQAX-ZETCQYMHSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
CACTVS 3.385C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(O)=O
FormulaC9 H16 N3 O2 S
Nametrimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
ChEMBLCHEMBL4303270
DrugBank
ZINCZINC000001530224
PDB chain7txk Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7txk Discovery and structure of a widespread bacterial ABC transporter specific for ergothioneine.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		K242 I243 T274 T296 N339 E375 Y419 Y443
Binding residue
(residue number reindexed from 1)		K11 I12 T43 T65 N108 E144 Y188 Y212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7txk, PDBe:7txk, PDBj:7txk
PDBsum7txk
PubMed36481738
UniProtA0A0H2ZQB9|EGTUB_STRP2 Ergothioneine transporter EgtUBC (Gene Name=egtUBC)

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