Structure of PDB 3wxo Chain A Binding Site BS01

Receptor Information
>3wxo Chain A (length=710) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHGGATTVNISTAEWWPKALNLDILSQHDRKTNPMGPDFNYQEEVKKLDV
AALKQDLQALMTDSQDWWPADWGHYGGLMIRLTWHAAGTYRIADGRGGAG
TGNQRFAPLNSWPDNTNLDKARRLLWPIKQKYGNKLSWADLIAYAGTIAY
ESMGLKTFGFAFGREDIWHPEKDIYWGPEKEWVPPSTNPNSRYTGDRELE
NPLAAVTMGLIYVNPEGVDGNPDPLKTAHDVRVTFARMAMNDEETVALTA
GGHTVGKCHGNGNAALLGPEPEGADVEDQGLGWINKTQSGIGRNAVTSGL
EGAWTPHPTQWDNGYFRMLLNYDWELKKSPAGAWQWEPINPREEDLPVDV
EDPSIRRNLVMTDADMAMKMDPEYRKISERFYQDPAYFADVFARAWFKLT
HRDMGPKARYIGPDVPQEDLIWQDPIPAGNRNYDVQAVKDRIAASGLSIS
ELVSTAWDSARTYRNSDKRGGANGARIRLAPQKDWEGNEPDRLAKVLAVL
EGIAAATGASVADVIVLAGNVGVEQAARAAGVEIVLPFAPGRGDATAEQT
DTESFAVLEPIHDGYRNWLKQDYAATPEELLLDRTQLLGLTAPEMTVLIG
GLRVLGTNHGGTKHGVFTDREGVLTNDFFVNLTDMNYLWKPAGKNLYEIC
DRKTNQVKWTATRVDLVFGSNSILRAYSELYAQDDNKEKFVRDFVAAWTK
VMNADRFDLD
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 chain3wxo Chain A 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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PDB3wxo The crystal structure of isoniazid-bound KatG catalase-peroxidase from Synechococcus elongatus PCC7942.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		G87 L88 I90 R91 W94 F245 L258 G262 H263 G266 K267 C268 H269 T307 S308 W314 A374 W406
Binding residue
(residue number reindexed from 1)		G77 L78 I80 R81 W84 F235 L248 G252 H253 G256 K257 C258 H259 T297 S298 W304 A364 W396
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R91 H95 H263 W314 D375
Catalytic site (residue number reindexed from 1) R81 H85 H253 W304 D365
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
View graph for
Cellular Component
External links
PDB RCSB:3wxo, PDBe:3wxo, PDBj:3wxo
PDBsum3wxo
PubMed25303560
UniProtQ31MN3|KATG_SYNE7 Catalase-peroxidase (Gene Name=katG)

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