Structure of PDB 7a7a Chain B Binding Site BS01

Receptor Information
>7a7a Chain B (length=667) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQP
WWPADYGHYGPLFIRMARHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNA
SLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVD
QWEPDEVVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTF
GKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWT
NTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPG
RSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGP
VARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQL
VSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLE
EIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRT
DASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAP
EMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSP
ADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQ
DFVAAWDKVMNLDRFDV
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 chain7a7a Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a7a Using cryo-EM to understand antimycobacterial resistance in the catalase-peroxidase (KatG) from Mycobacterium tuberculosis.
Resolution3.08 Å
Binding residue
(original residue number in PDB)		R104 R107 V230 P232 I248 L265 G269 H270 K274 T275 H276 T314 W412
Binding residue
(residue number reindexed from 1)		R65 R68 V158 P160 I176 L193 G197 H198 K202 T203 H204 T242 W340
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.21: catalase peroxidase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0005515 protein binding
GO:0016677 oxidoreductase activity, acting on a heme group of donors, nitrogenous group as acceptor
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0070402 NADPH binding
GO:0070404 NADH binding
Biological Process
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0045739 positive regulation of DNA repair
GO:0046677 response to antibiotic
GO:0070301 cellular response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7a7a, PDBe:7a7a, PDBj:7a7a
PDBsum7a7a
PubMed33444527
UniProtP9WIE5|KATG_MYCTU Catalase-peroxidase (Gene Name=katG)

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