Structure of PDB 2zdo Chain D Binding Site BS01

Receptor Information
>2zdo Chain D (length=109) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STMKFMAEARLTLTKGTAKDIIERFYTRHGIETLEGFDGMFVTQTLEQED
FDEVKILTVWKSKQAFTDWLKSDVFKAAHKHVRSKNEDESSPIINNKVIT
YDIGYSYMK
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 chain2zdo Chain D Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zdo Ruffling of Metalloporphyrins Bound to IsdG and IsdI, Two Heme-degrading Enzymes in Staphylococcus aureus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A5 A7 R22 F23 R26 H27 I29 I54 T56 W67 A76 H77 V80 N94
Binding residue
(residue number reindexed from 1)		A7 A9 R24 F25 R28 H29 I31 I56 T58 W69 A78 H79 V82 N96
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.99.48: heme oxygenase (staphylobilin-producing).
Gene Ontology
Molecular Function
GO:0004392 heme oxygenase (decyclizing) activity
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0033212 iron import into cell
GO:0042167 heme catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zdo, PDBe:2zdo, PDBj:2zdo
PDBsum2zdo
PubMed18713745
UniProtQ7A649|HDOX1_STAAN Heme oxygenase (staphylobilin-producing) 1 (Gene Name=isdG)

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