Structure of PDB 3e4w Chain A Binding Site BS01

Receptor Information
>3e4w Chain A (length=303) Species: 1770 (Mycobacterium avium subsp. paratuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPDQAIDAIRGTGGAQPGCRALHAKGTLYRGTFTATRDAVMLSAAPHL
DGSTVPALIRFSNGSGNPKQRDGAPGVRGMAVKFTLPDGSTTDVSAQTAR
LLVSSTPEGFIDLLKAMRPGLTTPLRLATHLLTHPRLLGALPLLREANRI
PASYATTEYHGLHAFRWIAADGSARFVRYHLVPTAAEEYLSASDARGKDP
DFLTDELAARLQDGPVRFDFRVQIAGPTDSTVDPSSAWQSTQIVTVGTVT
ITGPDTEREHGGDIVVFDPMRVTDGIEPSDDPVLRFRTLVYSASVKLRTG
VDR
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 chain3e4w Chain A Residue 501 [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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PDB3e4w The structure and peroxidase activity of a 33-kDa catalase-related protein from Mycobacterium avium ssp. paratuberculosis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R25 L27 H28 R63 S98 A99 F113 F270 R290 Y294 S297 R301
Binding residue
(residue number reindexed from 1)		R22 L24 H25 R60 S95 A96 F110 F267 R287 Y291 S294 R298
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H28 A99 D271
Catalytic site (residue number reindexed from 1) H25 A96 D268
Enzyme Commision number 1.11.1.-
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0005506 iron ion binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006979 response to oxidative stress
GO:0042542 response to hydrogen peroxide
GO:0042743 hydrogen peroxide metabolic process
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
GO:2000377 regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e4w, PDBe:3e4w, PDBj:3e4w
PDBsum3e4w
PubMed19827095
UniProtQ73WB6|CRPE_MYCPA Catalase-related peroxidase (Gene Name=MAP_2744c)

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