Structure of PDB 4bfl Chain B Binding Site BS01

Receptor Information
>4bfl Chain B (length=745) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHQHQSPLHDSSEAKPGMDSLAPEDGSHRPAAEPTPPGAQPTAPGSLKAP
DTRNEKLNSLEDVRKGSENYALTTNQGVRIADDQNSLRAGSRGPTLLEDF
ILREKITHFDHERIPERIVHARGSAAHGYFQPYKSLSDITKADFLSDPNK
ITPVFVRFSTVQGGAGSADTVRDIRGFATKFYTEEGIFDLVGNNTPIFFI
QDAHKFPDFVHAVKPEPHWAIPQGQSAHDTFWDYVSLQPETLHNVMWAMS
DRGIPRSYRTMEGFGIHTFRLINAEGKATFVRFHWKPLAGKASLVWDEAQ
KLTGRDPDFHRRELWEAIEAGDFPEYELGFQLIPEEDEFKFDFDLLDPTK
LIPEELVPVQRVGKMVLNRNPDNFFAENEQAAFHPGHIVPGLDFTNDPLL
QGRLFSYTDTQISRLGGPNFHEIPINRPTCPYHNFQRDGMHRMGIDTNPA
NYEPNSINDNWPRETPPGPKRGGFESYQERVEGNKVRERSPSFGEYYSHP
RLFWLSQTPFEQRHIVDGFSFELSKVVRPYIRERVVDQLAHIDLTLAQAV
AKNLGIELTDDQLNITPPPDVNGLKKDPSLSLYAIPDGDVKGRVVAILLN
DEVRSADLLAILKALKAKGVHAKLLYSRMGEVTADDGTVLPIAATFAGAP
SLTVDAVIVPCGNIADIADNGDANYYLMEAYKHLKPIALAGDARKFKATI
KIADQGEEGIVEADSADGSFMDELLTLMAAHRVWSRIPKIDKIPA
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 chain4bfl Chain B Residue 1754 [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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PDB4bfl Accidents Happen: Crystallisation of Catalase from a Mixed Protein Solution
Resolution1.64 Å
Binding residue
(original residue number in PDB)		R125 I126 V127 H128 R165 V199 G200 N201 F206 F214 I274 H275 F391 L407 G410 R411 S414 Y415 T418 Q419 R422
Binding residue
(residue number reindexed from 1)		R117 I118 V119 H120 R157 V191 G192 N193 F198 F206 I266 H267 F383 L399 G402 R403 S406 Y407 T410 Q411 R414
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H128 N201 H392
Catalytic site (residue number reindexed from 1) H120 N193 H384
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0005506 iron ion binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006972 hyperosmotic response
GO:0006974 DNA damage response
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bfl, PDBe:4bfl, PDBj:4bfl
PDBsum4bfl
PubMed
UniProtP21179|CATE_ECOLI Catalase HPII (Gene Name=katE)

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