Structure of PDB 5sxw Chain B Binding Site BS01

Receptor Information
>5sxw Chain B (length=714) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDL
HALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFA
PLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKT
FGFAGGRADTWEPADVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQM
GLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKT
HGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTP
TQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPT
MLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARY
LGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTA
WAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTA
FNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQE
QTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVL
LGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADV
FEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVA
VWNKVMNLDRFDLA
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 chain5sxw Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5sxw Isonicotinic acid hydrazide conversion to Isonicotinyl-NAD by catalase-peroxidases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G104 L105 X111 V239 P241 L274 I275 G278 H279 G282 K283 T284 H285 T323 S324 W420
Binding residue
(residue number reindexed from 1)		G70 L71 X77 V205 P207 L240 I241 G244 H245 G248 K249 T250 H251 T289 S290 W386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R108 H112 H279 W330 D389
Catalytic site (residue number reindexed from 1) R74 H78 H245 W296 D355
Enzyme Commision number 1.11.1.21: catalase peroxidase.
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:0070301 cellular response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5sxw, PDBe:5sxw, PDBj:5sxw
PDBsum5sxw
PubMed20554537
UniProtQ3JNW6|KATG_BURP1 Catalase-peroxidase (Gene Name=katG)

[Back to BioLiP]