Structure of PDB 8j4q Chain B Binding Site BS01

Receptor Information
>8j4q Chain B (length=723) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKAISTVEPHYEDTAPAEKVEPMMPGSDKTPKNRNEKLTQLDKFRFAPQG
ESLRTNQGVKISDNQNSLKSGARGSTLLEDFILREKITHFDHERIPERVV
HARGTGAHGYFQVYESLASYTTAEFLQDPSVKTPVFVRFSTVQGSRGSAD
TVRDIRGWATKFYTKEGTFDLVGNNTPVFFIQDAIKFPDFVHAVKPEPHN
EIPQGQSAHDTFWDYISLQPETLHNVMWVMSDRGIPRSYRMMEGFGIHTY
KMINAEGQCHFIRFHWKPVYGVSSLIWDEAQLLTGCDPDFHRRELWESIE
AGDYPEYELGLQIIPEEDEHKFDFDILDPTKLIPESLVPVHLVGKMVLNR
NPDNYFSETEQVAFCPGNIVPGIDFSDDPLLQGRLFSYIDTQISRLGGVN
FHEIPINKPICPFHNHQRDGMHRMSISGTANYEPNSINNNWPREAPPTEG
GFTTYPQPVNGYKSRKRSSTFIDFYSQPRLFWLSQTKVEQNHIVGGFSFE
LGKVVRPWIRERVVNQLTYIDHQLAQSVADNLGIKLSQEQLKHPLPGPIN
GLSKDRSLSMYDGHHQILKSRQVAILAADGVCGDAIDNIMKTLKKYGVHG
KIFAPHVGRITSLQGNEIEVNGTIEGNPSVMVDAVIIPDGEDSIDSLMKN
GNAKHYVIQAFKHLKAIGLQGKAFKLYDALPLPKPDEGIVVGDKAADLAE
AFCNVMRGHRIWSRESVAQEIAG
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 chain8j4q 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8j4q Crystal structure of eKatE (extra KatE) from atypical E. coli
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R125 V127 H128 R165 V199 G200 N201 F206 F214 H275 F391 L407 R411 S414 Y415 T418 Q419 R422
Binding residue
(residue number reindexed from 1)		R98 V100 H101 R138 V172 G173 N174 F179 F187 H248 F364 L380 R384 S387 Y388 T391 Q392 R395
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8j4q, PDBe:8j4q, PDBj:8j4q
PDBsum8j4q
PubMed
UniProtA0A6I8WFM0

[Back to BioLiP]