Structure of PDB 1ub2 Chain A Binding Site BS01

Receptor Information
>1ub2 Chain A (length=700) 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]
STAEWWPKALNLDILSQHDRKTNPMGPDFNYQEEVQKLDAALKQDLQALM
TDSQDWWPADWGHYGGLMIRLTWHAAGTYRIADGRGGAGTGNQRFAPLNS
WPDNTNLDKARRLLWPIKQKYGNKLSWADLIAYAGTIAYESMGLKTFGFA
FGREDIWHPEKDIYWGPEKEWFPPSTNPNSRYTGDRELENPLAAVTMGLI
YVNPEGVDGNPDPLKTAHDVRVTFARMAMNDEETVALTAGGHTVGKCHGN
GNAALLGPEPEGADVEDQGLGWINKTQSGIGRNAVTSGLEGAWTPHPTQW
DNGYFAVCSLNYDWELKKNPAGAWQWEPINPREEDLPVDVEDPSIRRNLV
MTDADMAMKMDPEYRKISERFYQDPAYFADVFARAWFKLTHRDMGPKARY
IGPDVPQEDLIWQDPIPAGNRNYDVQAVKDRIAASGLSISELVSTAWDSA
RTYRNSDKRGGANGARIRLAPQKDWEGNEPDRLPKVLAVLEGISAATGAT
VADVIVLAGNVGVEQKARAAGVEIVLPFAPGRGDATAEQTDTESFAVLEP
IHDAIATGSSRTMRQRLKNCCLIATQLLGLTAPEMTVLIGGLRVLGTNHG
GTKHVVFTDREGVLTNDFFVNLTDMNYLWKPAGKNLYEICDRKTNQVKWT
ATRVDLVFGSNSILRAYSELYAQDDNKEKFVRDFVAAWTKVMNADRFDLD
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 chain1ub2 Chain A Residue 721 [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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PDB1ub2 Crystal structure of catalase-peroxidase from Synechococcus PCC 7942
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G86 L87 I89 R90 W93 P224 L257 T258 G261 H262 G265 K266 C267 H268 T306 S307 W313 W406
Binding residue
(residue number reindexed from 1)		G66 L67 I69 R70 W73 P204 L237 T238 G241 H242 G245 K246 C247 H248 T286 S287 W293 W386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R90 H94 H262 W313 D375
Catalytic site (residue number reindexed from 1) R70 H74 H242 W293 D355
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
Biological Process
GO:0006979 response to oxidative stress

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Molecular Function
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Biological Process
External links
PDB RCSB:1ub2, PDBe:1ub2, PDBj:1ub2
PDBsum1ub2
PubMed
UniProtQ31MN3|KATG_SYNE7 Catalase-peroxidase (Gene Name=katG)

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