Structure of PDB 4c50 Chain A Binding Site BS02

Receptor Information
>4c50 Chain A (length=716) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVD
ALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGG
GMQRFAPLNSWPSNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALE
SMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQ
MGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGK
THGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNT
PTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRS
PTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVA
RYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVS
TAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEI
QESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDA
SQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEM
TVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPAD
DGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDF
VAAWDKVMNLDRFDVR
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 chain4c50 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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PDB4c50 Access Channel Residues Ser315 and Asp137 in Mycobacterium Tuberculosis Catalase-Peroxidase (Katg) Control Peroxidatic Activation of the Pro-Drug Isoniazid.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P100 L101 R104 W107 P232 F252 L265 I266 G269 H270 K274 T275 H276 T314 S315 W321
Binding residue
(residue number reindexed from 1)		P76 L77 R80 W83 P208 F228 L241 I242 G245 H246 K250 T251 H252 T290 S291 W297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R104 H108 H270 W321 D381
Catalytic site (residue number reindexed from 1) R80 H84 H246 W297 D357
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:4c50, PDBe:4c50, PDBj:4c50
PDBsum4c50
PubMed24185282
UniProtP9WIE5|KATG_MYCTU Catalase-peroxidase (Gene Name=katG)

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