Structure of PDB 7w81 Chain B Binding Site BS01

Receptor Information
>7w81 Chain B (length=180) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLQKLLAPYHKAKTLERQVYELEKLQEKLPEKYKAEYKKKLDQTRVELAD
QVKSAVTEFENVTPTNDQLTDLQEAHFVVFESEENSESVMDGFVEHPFYT
ATLNGQKYVVMKTKDDSYWKDLIVEGKRVTTVSKDPKNNSRTLIFPYIPD
KAVYNAIVKVVVANIGYEGQYHVRIINQDI
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 chain7w81 Chain B Residue 700 [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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PDB7w81 Structure and role of the linker domain of the iron surface-determinant protein IsdH in heme transportation in Staphylococcus aureus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E556 S563 V564 F568 W594 V635 V637 I640 Y642 Y646
Binding residue
(residue number reindexed from 1)		E81 S88 V89 F93 W119 V160 V162 I165 Y167 Y171
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7w81, PDBe:7w81, PDBj:7w81
PDBsum7w81
PubMed35500652
UniProtQ931P4|ISDH_STAAM Iron-regulated surface determinant protein H (Gene Name=isdH)

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