Structure of PDB 4mrs Chain B Binding Site BS02

Receptor Information
>4mrs Chain B (length=598) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKDARHDGWQTLKRFLPYLWPADNAVLRRRVVGAILMVLLGKATTLALPF
AYKKAVDAMTLGGGAQPALTVALAFVLAYALGRFSGVLFDNLRNIVFERV
GQDATRHLAENVFARLHKLSLRFHLARRTGEVTKVIERGTKSIDTMLYFL
LFNIAPTVIELTAVIVIFWLNFGLGLVTATILAVIAYVWTTRTITEWRTH
LREKMNRLDGQALARAVDSLLNYETVKYFGAESREEARYASAARAYADAA
VKSENSLGLLNIAQALIVNLLMAGAMAWTVYGWSQGKLTVGDLVFVNTYL
TQLFRPLDMLGMVYRTIRQGLIDMAEMFRLIDTHIEVADVPNAPALVVNR
PSVTFDNVVFGYDRDREILHGLSFEVAAGSRVAIVGPSGAGKSTIARLLF
RFYDPWEGRILIDGQDIAHVTQTSLRAALGIVPQDSVLFNDTIGYNIAYG
RDGASRAEVDAAAKGAAIADFIARLPQGYDTEVGERGLKLSGGEKQRVAI
ARTLVKNPPILLFDEATSALDTRTEQDILSTMRAVASHRTTISIAHRLST
IADSDTILVLDQGRLAEQGSHLDLLRRDGLYAEMWARQAAESAEVSEA
Ligand information
Ligand IDGDS
InChIInChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKeyYPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
FormulaC20 H32 N6 O12 S2
NameOXIDIZED GLUTATHIONE DISULFIDE
ChEMBLCHEMBL1372
DrugBankDB03310
ZINCZINC000003870129
PDB chain4mrs Chain B Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mrs Structural basis for heavy metal detoxification by an Atm1-type ABC exporter.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y156 L268 N269 Q272 D316 M317 G319 M320
Binding residue
(residue number reindexed from 1)		Y148 L260 N261 Q264 D308 M309 G311 M312
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:4mrs, PDBe:4mrs, PDBj:4mrs
PDBsum4mrs
PubMed24604198
UniProtQ2G506|ATM1_NOVAD ATM1-type heavy metal exporter (Gene Name=atm1)

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