Structure of PDB 7w7a Chain F Binding Site BS01

Receptor Information
>7w7a Chain F (length=342) Species: 257309 (Corynebacterium diphtheriae NCTC 13129) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLGIRDIRAAAGRFALIASVVGLITLLIVMLTGLTQGLGKQNTSAIEAL
APHSVVFTTAGGSSPEFTSSEISEQQAERWKDSTPLGVSQTRIESDQNAN
TTAVMGLPEGTPLPDSVGGFIEQGALLPAELADFLHVRAGDHITLGGATV
TVAGTVKTENYSHTPVVWVDTATWQLVSHTKAVGTVLLLNQEPTIQPQDN
EVVTDLKGAFQAMPAYKSERSSLLSMQAFLYIISALVTVAFLTVWTLQRT
RDIAVLAALGASKRYLLIDALGQAAIILAAGVALGAGIGALLGWLIAGSV
PFSLGWVSVLGPALGIWLLGLIGATIAVRNVTKVDPQIALGA
Ligand information
Ligand IDMNR
InChIInChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyUAPHVASSHGRKEN-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7[Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
FormulaC34 H32 Mn N4 O4
NamePROTOPORPHYRIN IX CONTAINING MN
ChEMBL
DrugBank
ZINC
PDB chain7w7a Chain H Residue 401 [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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PDB7w7a Structural basis for heme detoxification by an ATP-binding cassette-type efflux pump in gram-positive pathogenic bacteria.
Resolution3.204 Å
Binding residue
(original residue number in PDB)		L39 H163 A215 E219 L223
Binding residue
(residue number reindexed from 1)		L39 H163 A215 E219 L223
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:7w7a, PDBe:7w7a, PDBj:7w7a
PDBsum7w7a
PubMed35767641
UniProtQ6NEF1

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