Structure of PDB 4mrv Chain A Binding Site BS01 |
| >4mrv Chain A (length=600) Species: 279238 (Novosphingobium aromaticivorans DSM 12444)
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NPKDARHDGWQTLKRFLPYLWPADNAVLRRRVVGAILMVLLGKATTLALP
FAYKKAVDAMTLGGGAQPALTVALAFVLAYALGRFSGVLFDNLRNIVFER
VGQDATRHLAENVFARLHKLSLRFHLARRTGEVTKVIERGTKSIDTMLYF
LLFNIAPTVIELTAVIVIFWLNFGLGLVTATILAVIAYVWTTRTITEWRT
HLREKMNRLDGQALARAVDSLLNYETVKYFGAESREEARYASAARAYADA
AVKSENSLGLLNIAQALIVNLLMAGAMAWTVYGWSQGKLTVGDLVFVNTY
LTQLFRPLDMLGMVYRTIRQGLIDMAEMFRLIDTHIEVADVPNAPALVVN
RPSVTFDNVVFGYDRDREILHGLSFEVAAGSRVAIVGPSGAGKSTIARLL
FRFYDPWEGRILIDGQDIAHVTQTSLRAALGIVPQDSVLFNDTIGYNIAY
GRDGASRAEVDAAAKGAAIADFIARLPQGYDTEVGERGLKLSGGEKQRVA
IARTLVKNPPILLFDEATSALDTRTEQDILSTMRAVASHRTTISIAHRLS
TIADSDTILVLDQGRLAEQGSHLDLLRRDGLYAEMWARQAAESAEVSEAA |
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| Ligand ID | HGD |
| InChI | InChI=1S/2C10H17N3O6S.Hg/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+2/p-2/t2*5-,6-;/m00./s1 |
| InChIKey | LUQCMRZJGIPGCC-PRKWKTPOSA-L |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | N[CH](CCC(=O)N[CH](CS[Hg]SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O | | CACTVS 3.385 | N[C@@H](CCC(=O)N[C@@H](CS[Hg]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O | | ACDLabs 12.01 | O=C(NC(C(=O)NCC(=O)O)CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N | | OpenEye OEToolkits 1.7.6 | C(CC(=O)N[C@@H](CS[Hg]SC[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 | | OpenEye OEToolkits 1.7.6 | C(CC(=O)NC(CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N |
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| Formula | C20 H32 Hg N6 O12 S2 |
| Name | mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine);
S-Mercury glutathione |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4mrv Chain A Residue 701
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