Structure of PDB 5kqh Chain B Binding Site BS01

Receptor Information
>5kqh Chain B (length=713) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLH
ALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAP
LNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTF
GFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMG
LIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTH
GAGPASNDGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPT
QWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTM
LTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYL
GPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAW
AAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAF
NGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQ
TDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLL
GGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVF
EGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAV
WNKVMNLDRFDLA
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 chain5kqh 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

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PDB5kqh The Catalase Activity of Catalase-Peroxidases Is Modulated by Changes in the pKa of the Distal Histidine.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G104 L105 I107 X111 V239 P241 L274 G278 H279 G282 K283 T284 H285 T323 S324 W420
Binding residue
(residue number reindexed from 1)		G69 L70 I72 X76 V204 P206 L239 G243 H244 G247 K248 T249 H250 T288 S289 W385
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R108 H112 H279 W330 D389
Catalytic site (residue number reindexed from 1) R73 H77 H244 W295 D354
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kqh, PDBe:5kqh, PDBj:5kqh
PDBsum5kqh
PubMed28409923
UniProtQ3JNW6|KATG_BURP1 Catalase-peroxidase (Gene Name=katG)

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