Structure of PDB 1qws Chain B Binding Site BS01

Receptor Information
>1qws Chain B (length=727) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSE
NYALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERI
VHARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSA
DTVRNIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPH
WAIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHT
FRLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAI
EAGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLN
RNPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGP
NFHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPG
PKRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDG
FSFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPP
PDVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAK
GVHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIA
DNGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADG
SFMDELLTLMAAHRVWSRIPKIDKIPA
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 chain1qws Chain B Residue 760 [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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PDB1qws An electrical potential in the access channel of catalases enhances catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R125 V127 H128 R165 V199 G200 N201 F206 F214 I274 H275 F391 L407 R411 S414 Y415 T418 Q419 R422
Binding residue
(residue number reindexed from 1)		R99 V101 H102 R139 V173 G174 N175 F180 F188 I248 H249 F365 L381 R385 S388 Y389 T392 Q393 R396
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H128 N201 H392
Catalytic site (residue number reindexed from 1) H102 N175 H366
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1qws, PDBe:1qws, PDBj:1qws
PDBsum1qws
PubMed12777389
UniProtP21179|CATE_ECOLI Catalase HPII (Gene Name=katE)

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