Structure of PDB 8j4r Chain B Binding Site BS01

Receptor Information
>8j4r Chain B (length=721) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKAISTVEPHYEDTAPAVEPMMPGSDKTPKNRNEKLTQLDKFRFAPQGES
LRTNQGVKISDNQNSLKSGARGSTLLEDFILREKITHFDHERIPERVVHA
RGTGAHGYFQVYESLASYTTAEFLQDPSVKTPVFVRFSTVQGSRGSADTV
RDIRGWATKFYTKEGTFDLVGNNTPVFFIQDAIKFPDFVHAVKPEPHNEI
PQGQSAHDTFWDYISLQPETLHNVMWVMSDRGIPRSYRMMEGFGIHTYKM
INAEGQCHFIRFHWKPVYGVSSLIWDEAQLLTGCDPDFHRRELWESIEAG
DYPEYELGLQIIPEEDEHKFDFDILDPTKLIPESLVPVHLVGKMVLNRNP
DNYFSETEQVAFCPGNIVPGIDFSDDPLLQGRLYSYIDTQISRLGGVNFH
EIPINKPICPFHNHQRDGMHRMSISGTANYEPNSINNNWPREAPPTEGGF
TTYPQPVNGYKSRKRSSTFIDFYSQPRLFWLSQTKVEQNHIVGGFSFELG
KVVRPWIRERVVNQLTYIDHQLAQSVADNLGIKLSQEQLKHPLPGPINGL
SKDRSLSMYDGHHQILKSRQVAILAADGVCGDAIDNIMKTLKKYGVHGKI
FAPHVGRITSLQGNEIEVNGTIEGNPSVMVDAVIIPDGEDSIDSLMKNGN
AKHYVIQAFKHLKAIGLQGKAFKLYDALPLPKPDEGIVVGDKAADLAEAF
CNVMRGHRIWSRESVAQEIAG
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 chain8j4r Chain B Residue 801 [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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PDB8j4r Crystal structure of eKatE (extra KatE) F413Y mutant from atypical E. coli
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R125 V127 H128 R165 V199 N201 F206 F214 H275 F391 L407 R411 S414 Y415 T418 Q419 R422
Binding residue
(residue number reindexed from 1)		R96 V98 H99 R136 V170 N172 F177 F185 H246 F362 L378 R382 S385 Y386 T389 Q390 R393
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic 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:8j4r, PDBe:8j4r, PDBj:8j4r
PDBsum8j4r
PubMed
UniProtA0A6I8WFM0

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