Structure of PDB 3qzm Chain B Binding Site BS01

Receptor Information
>3qzm Chain B (length=123) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQATSQPINFQVQKDGSSEKSAMDDYMQHPGKVIKQNNKYYFQTVLNNAS
FWKEYKFYNANNQELATTVVNDNKKADTRTINVAVEPGYKSLTTKVHIVV
PQINYNHRYTTHLEFEKAIPTLA
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 chain3qzm Chain B Residue 201 [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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PDB3qzm Iron-Coordinating Tyrosine Is a Key Determinant of NEAT Domain Heme Transfer.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		K75 S82 A83 Y87 W113 I159 I164 Y166 Y170
Binding residue
(residue number reindexed from 1)		K14 S21 A22 Y26 W52 I98 I103 Y105 Y109
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3qzm, PDBe:3qzm, PDBj:3qzm
PDBsum3qzm
PubMed21893067
UniProtQ7A655|ISDA_STAAN Iron-regulated surface determinant protein A (Gene Name=isdA)

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