Structure of PDB 7a7c Chain B Binding Site BS01

Receptor Information
>7a7c Chain B (length=666) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQ
PWWPADYGHYGPLFIRMARHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDN
ASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRV
DQWEPDEVVNPEGGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFG
KTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTN
TPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGR
SPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPV
ARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLV
STAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEE
IQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTD
ASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPE
MTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPA
DDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQD
FVAAWDKVMNLDRFDV
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 chain7a7c 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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PDB7a7c Using cryo-EM to understand antimycobacterial resistance in the catalase-peroxidase (KatG) from Mycobacterium tuberculosis.
Resolution3.16 Å
Binding residue
(original residue number in PDB)		P100 R104 R107 V230 P232 F252 G269 H270 G273 K274 T275 H276 T314 S315 T380 W412
Binding residue
(residue number reindexed from 1)		P62 R66 R69 V159 P161 F179 G196 H197 G200 K201 T202 H203 T241 S242 T307 W339
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
View graph for
Cellular Component
External links
PDB RCSB:7a7c, PDBe:7a7c, PDBj:7a7c
PDBsum7a7c
PubMed33444527
UniProtP9WIE5|KATG_MYCTU Catalase-peroxidase (Gene Name=katG)

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