Structure of PDB 6rr1 Chain A Binding Site BS01

Receptor Information
>6rr1 Chain A (length=301) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSQVQSGILPEHCRAAIWIEANLKGDVNALREASKIFVDNVATFQAKFP
DAKLGAVVAFGNNVWRQLSGGEGADELKDFPVYGKGLAPSTQYDLLIHIL
SARHEVNFSVAQAALAAFGDAIDVKEEIHGFRWVEERDLSGFVDGTENPA
GEETRREVAVIKDGVDAGGSYVFVQRWEHNLKQLNRMSVPDQEMMIGRTK
DANEEIDGDERPVTSHLSRVDLKEDGKGLKIVRQSLPYGTASGTHGLYFC
AYCARLYNIEQQLLSMFGDTDGKRDAMLRFTKPVTGGYYFAPSLERIQAL
G
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 chain6rr1 Chain A 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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PDB6rr1 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 G144 T145 E146 W176 R197 H215 V219 R232 L246 F248 Q261 M265 M276
Binding residue
(residue number reindexed from 1)		D138 V143 G145 T146 E147 W177 R198 H216 V220 R233 L247 F249 Q262 M266 M277
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:6rr1, PDBe:6rr1, PDBj:6rr1
PDBsum6rr1
PubMed32723869
UniProtA0A0W8ATM9

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