Structure of PDB 3rtl Chain B Binding Site BS01

Receptor Information
>3rtl Chain B (length=120) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSKMTDLQDTKYVVYESVENNESMMDTFVKHPIKTGMLNGKKYMVMETTN
DDYWKDFMVEGQRVRTISKDAKNNTRTIIFPYVEGKTLYDAIVKVHVKTI
DYDGQYHVRIVDKEAFTKAN
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 chain3rtl 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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PDB3rtl Unique Heme-Iron Coordination by the Hemoglobin Receptor IsdB of Staphylococcus aureus.
Resolution1.453 Å
Binding residue
(original residue number in PDB)		E354 S361 M362 M363 F366 W392 V433 Y440 Y444
Binding residue
(residue number reindexed from 1)		E16 S23 M24 M25 F28 W54 V95 Y102 Y106
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3rtl, PDBe:3rtl, PDBj:3rtl
PDBsum3rtl
PubMed21574663
UniProtQ7A656|ISDB_STAAN Iron-regulated surface determinant protein B (Gene Name=isdB)

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