Structure of PDB 4mrp Chain A Binding Site BS01

Receptor Information
>4mrp Chain A (length=600) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPKDARHDGWQTLKRFLPYLWPADNAVLRRRVVGAILMVLLGKATTLALP
FAYKKAVDAMTLGGGAQPALTVALAFVLAYALGRFSGVLFDNLRNIVFER
VGQDATRHLAENVFARLHKLSLRFHLARRTGEVTKVIERGTKSIDTMLYF
LLFNIAPTVIELTAVIVIFWLNFGLGLVTATILAVIAYVWTTRTITEWRT
HLREKMNRLDGQALARAVDSLLNYETVKYFGAESREEARYASAARAYADA
AVKSENSLGLLNIAQALIVNLLMAGAMAWTVYGWSQGKLTVGDLVFVNTY
LTQLFRPLDMLGMVYRTIRQGLIDMAEMFRLIDTHIEVADVPNAPALVVN
RPSVTFDNVVFGYDRDREILHGLSFEVAAGSRVAIVGPSGAGKSTIARLL
FRFYDPWEGRILIDGQDIAHVTQTSLRAALGIVPQDSVLFNDTIGYNIAY
GRDGASRAEVDAAAKGAAIADFIARLPQGYDTEVGERGLKLSGGEKQRVA
IARTLVKNPPILLFDEATSALDTRTEQDILSTMRAVASHRTTISIAHRLS
TIADSDTILVLDQGRLAEQGSHLDLLRRDGLYAEMWARQAAESAEVSEAA
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain4mrp Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mrp Structural basis for heavy metal detoxification by an Atm1-type ABC exporter.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L268 N269 Q272 D316 M317 L318 G319 M320
Binding residue
(residue number reindexed from 1)		L261 N262 Q265 D309 M310 L311 G312 M313
Annotation score1
Enzymatic activity
Enzyme Commision number 7.-.-.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0046689 response to mercury ion
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mrp, PDBe:4mrp, PDBj:4mrp
PDBsum4mrp
PubMed24604198
UniProtQ2G506|ATM1_NOVAD ATM1-type heavy metal exporter (Gene Name=atm1)

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