Structure of PDB 6rr4 Chain B Binding Site BS01

Receptor Information
>6rr4 Chain B (length=298) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQSGILPEHCRAAIWIEANLKGDVNALREASKIFVDNVATFQAKFPDAK
LGAVVAFGNNVWRQLSGGEGADELKDFPVYGKGLAPSTQYDLLIHILSAR
HEVNFSVAQAALAAFGDAIDVKEEIHGFRWVEERDLSGFVDGTENPAGEE
TRREVAVIKDGVDAGGSYVFVQRWEHNLKQLNRMSVPDQEMMIGRTKDAN
EEIDGDERPVTSHLSRVDLKEDGKGLKIVRQSLPYGTASGTHGLYFCAYC
ARLYNIEQQLLSMFGDTDGKRDAMLRFTKPVTGGYYFAPSLERIQALG
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 chain6rr4 Chain B Residue 401 [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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PDB6rr4 X-ray-induced photoreduction of heme metal centers rapidly induces active-site perturbations in a protein-independent manner.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D137 V142 D143 G144 T145 E146 W176 R197 H215 V219 D220 R232 L246 F248 Q261 M265 M276
Binding residue
(residue number reindexed from 1)		D135 V140 D141 G142 T143 E144 W174 R195 H213 V217 D218 R230 L244 F246 Q259 M263 M274
Annotation score4
Enzymatic activity
Enzyme Commision number 1.11.1.-
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rr4, PDBe:6rr4, PDBj:6rr4
PDBsum6rr4
PubMed32723869
UniProtA0A0W8ATM9

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