Structure of PDB 2k78 Chain A Binding Site BS01

Receptor Information
>2k78 Chain A (length=126) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SANAADSGTLNYEVYKYNTNDTSIANDYFNKPAKYIKKNGKLYVQITVNH
SHWITGMSIEGHKENIISKNTAKDERTSEFEVSKLNGKIDGKIDVYIDEK
VNGKPFKYDHHYNITYKFNGPTDVAG
Ligand information
Ligand IDZNH
InChIInChI=1S/C34H34N4O4.Zn/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-;
InChIKeyFUTVBRXUIKZACV-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N@@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C
FormulaC34 H32 N4 O4 Zn
NamePROTOPORPHYRIN IX CONTAINING ZN
ChEMBL
DrugBankDB03934
ZINC
PDB chain2k78 Chain A Residue 151 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2k78 The IsdC Protein from Staphylococcus aureus Uses a Flexible Binding Pocket to Capture Heme.
ResolutionN/A
Binding residue
(original residue number in PDB)		K40 I48 Y52 W77 I121 F130 Y132 Y136
Binding residue
(residue number reindexed from 1)		K16 I24 Y28 W53 I97 F106 Y108 Y112
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030492 hemoglobin binding
Biological Process
GO:0015886 heme transport
Cellular Component
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2k78, PDBe:2k78, PDBj:2k78
PDBsum2k78
PubMed18715872
UniProtQ7A151|ISDC_STAAW Iron-regulated surface determinant protein C (Gene Name=isdC)

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