Structure of PDB 3qzn Chain B Binding Site BS01

Receptor Information
>3qzn Chain B (length=121) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATSQPINFQVQKDGSSEKSHMDDYMQHPGKVIKQNNKYYFQTVLNNASFW
KEYKFYNANNQELATTVVNDNKKADTRTINVAVEPGYKSLTTKVHIVVPQ
INANHRYTTHLEFEKAIPTLA
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/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;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3qzn Chain B Residue 200 [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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PDB3qzn Iron-Coordinating Tyrosine Is a Key Determinant of NEAT Domain Heme Transfer.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S82 H83 Y87 W113 I159 H168 Y170 T172
Binding residue
(residue number reindexed from 1)		S19 H20 Y24 W50 I96 H105 Y107 T109
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3qzn, PDBe:3qzn, PDBj:3qzn
PDBsum3qzn
PubMed21893067
UniProtQ7A655|ISDA_STAAN Iron-regulated surface determinant protein A (Gene Name=isdA)

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