Structure of PDB 4cab Chain C Binding Site BS01

Receptor Information
>4cab Chain C (length=507) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTLTTRQGHPVHDNQNSRTVGSRGPMTLENYQFIEKLSHFDRERIPERV
VHARGVGAHGVFRATGKVGDEPVSKYTRAKLFQEDGKETPVFVRFSTVGH
GTHSPETLRDPRGFAVKFYTEDGNWDLVGNNLKIFFIRDALKFPDLIHSQ
KPSPTTNIQSQERIFDFFAGSPEATHMITLLYSPWGIPASYRFMQGSGVN
TYKWVNDQGEGVLVKYHWEPVQGVRNLTQMQADEVQATNFNHATQDLHDA
IERGDFPQWDLFVQIMEDGEHPELDFDPLDDTKIWPREQFPWRHVGQMTL
NRNPENVFAETEQAAFGTGVLVDGLDFSDDKMLQGRTFSYSDTQRYRVGP
NYLQLPINAPKKHVATNQRDGQMAYRVDTFEGQDQRVNYEPSLLSGPKEA
PRRAPEHTPRVEGNLVRAAIERPNPFGQAGMQYRNFADWERDELVSNLSG
ALAGVDKRIQDKMLEYFTAADADYGQRVREGIQAKEAEMKGQKQEAPVYG
TEASSLY
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 chain4cab Chain C Residue 537 [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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PDB4cab Structure of the Mono-Functional Heme Catalase Dr1998 from Deinococcus Radiodurans
Resolution2.599 Å
Binding residue
(original residue number in PDB)		R78 V80 H81 R123 V157 N159 F164 A169 F172 V228 F345 M361 R365 S368 Y369 T372 R376
Binding residue
(residue number reindexed from 1)		R49 V51 H52 R94 V128 N130 F135 A140 F143 V199 F316 M332 R336 S339 Y340 T343 R347
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H81 N159 G346
Catalytic site (residue number reindexed from 1) H52 N130 G317
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
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:0042542 response to hydrogen peroxide
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cab, PDBe:4cab, PDBj:4cab
PDBsum4cab
PubMed24975828
UniProtQ59337|CATA_DEIRA Catalase (Gene Name=katA)

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