Structure of PDB 6lfk Chain A Binding Site BS01

Receptor Information
>6lfk Chain A (length=719) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKAISTVEPHYEDTAVEPMMPGSDKTPKNRNEKLTQLDKFRFAPQGESLR
TNQGVKISDNQNSLKSGARGSTLLEDFILREKITHFDHERIPERVVHARG
TGAHGYFQVYESLASYTTAEFLQDPSVKTPVFVRFSTVQGSRGSADTVRD
IRGWATKFYTKEGTFDLVGNNTPVFFIQDAIKFPDFVHAVKPEPHNEIPQ
GQSAHDTFWDYISLQPETLHNVMWVMSDRGIPRSYRMMEGFGIHTYKMIN
AEGQCHFIRFHWKPVYGVSSLIWDEAQLLTGCDPDFHRRELWESIEAGDY
PEYELGLQIIPEEDEHKFDFDILDPTKLIPESLVPVHLVGKMVLNRNPDN
YFSETEQVAFCPGNIVPGIDFSDDPLLQGRLFSYIDTQISRLGGVNFHEI
PINKPICPFHNHQRDGMHRMSISGTANYEPNSINNNWPREAPPTEGGFTT
YPQPVNGYKSRKRSSTFIDFYSQPRLFWLSQTKVEQNHIVGGFSFELGKV
VRPWIRERVVNQLTYIDHQLAQSVADNLGIKLSQEQLKHPLPGPINGLSK
DRSLSMYDGHHQILKSRQVAILAADGVCGDAIDNIMKTLKKYGVHGKIFA
PHVGRITSLQGNEIEVNGTIEGNPSVMVDAVIIPDGEDSIDSLMKNGNAK
HYVIQAFKHLKAIGLQGKAFKLYDALPLPKPDEGIVVGDKAADLAEAFCN
VMRGHRIWSRESVAQEIAG
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 chain6lfk Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lfk Crystal structure of eKatE
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)		R94 V96 H97 R134 V168 G169 N170 F175 F183 H244 F360 L376 R380 S383 Y384 T387 Q388 R391
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:6lfk, PDBe:6lfk, PDBj:6lfk
PDBsum6lfk
PubMed
UniProtA0A6I8WFM0

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