Structure of PDB 2cca Chain A Binding Site BS01

Receptor Information
>2cca Chain A (length=715) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDA
LTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGG
MQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALES
MGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQM
GLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKT
HGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTP
TKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSP
TMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVAR
YLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVST
AWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQ
ESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDAS
QEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMT
VLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADD
GTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFV
AAWDKVMNLDRFDVR
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 chain2cca Chain A Residue 1741 [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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PDB2cca Hydrogen Peroxide-Mediated Isoniazid Activation Catalyzed by Mycobacterium Tuberculosis Catalase-Peroxidase (Katg) and its S315T Mutant.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P100 L101 I103 R104 W107 V230 P232 L265 G269 H270 K274 T275 H276 T314 S315 W321 T380 W412
Binding residue
(residue number reindexed from 1)		P75 L76 I78 R79 W82 V205 P207 L240 G244 H245 K249 T250 H251 T289 S290 W296 T355 W387
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R104 H108 H270 W321 D381
Catalytic site (residue number reindexed from 1) R79 H83 H245 W296 D356
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:2cca, PDBe:2cca, PDBj:2cca
PDBsum2cca
PubMed16566587
UniProtP9WIE5|KATG_MYCTU Catalase-peroxidase (Gene Name=katG)

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