Structure of PDB 3p9p Chain C Binding Site BS01

Receptor Information
>3p9p Chain C (length=726) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSEN
YALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIV
HARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSAD
TVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHW
AIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGVHTF
RLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIE
AGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNR
NPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPN
FHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGP
KRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGF
SFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPP
DVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKG
VHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIAD
NGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGS
FMDELLTLMAAHRVWSRIPKIDKIPA
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 chain3p9p Chain C Residue 754 [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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PDB3p9p Modulation of heme orientation and binding by a single residue in catalase HPII of Escherichia coli.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R125 V127 H128 R165 V199 N201 F206 F214 V274 H275 F391 L407 R411 S414 Y415 T418 Q419 R422
Binding residue
(residue number reindexed from 1)		R98 V100 H101 R138 V172 N174 F179 F187 V247 H248 F364 L380 R384 S387 Y388 T391 Q392 R395
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H128 N201 H392
Catalytic site (residue number reindexed from 1) H101 N174 H365
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:3p9p, PDBe:3p9p, PDBj:3p9p
PDBsum3p9p
PubMed21332158
UniProtP21179|CATE_ECOLI Catalase HPII (Gene Name=katE)

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