Structure of PDB 3nu1 Chain A Binding Site BS02

Receptor Information
>3nu1 Chain A (length=254) Species: 360102 (Yersinia pestis Antiqua) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AERIVTIGGDVTEIAYALGAGDEIVARDSTSQQPQAAQKLPDVGYMRTLN
AEGILAMKPTMLLVSELAQPSLVLTQIASSGVNVVTVPGQTTPESVAMKI
NAVATALHQTEKGQKLIEDYQQRLAAVNKTPLPVKVLFVMSHGGLTPMAA
GQNTAADAMIRAAGGSNAMQGFSRYRPLSQEGVIASAPDLLLITTDGVKA
LGSSENIWKLPGMALTPAGKHKRLLVVDDMALLGFGLETPQVLAQLREKM
EQMQ
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 chain3nu1 Chain A Residue 302 [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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PDB3nu1 Two stacked heme molecules in the binding pocket of the periplasmic heme-binding protein HmuT from Yersinia pestis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T55 Y70 R72 T179 A180 Y200 M255 L258
Binding residue
(residue number reindexed from 1)		T30 Y45 R47 T154 A155 Y175 M230 L233
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3nu1, PDBe:3nu1, PDBj:3nu1
PDBsum3nu1
PubMed20888343
UniProtA0A0E1NWS3

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