Structure of PDB 5cjh Chain A Binding Site BS01

Receptor Information
>5cjh Chain A (length=734) Species: 242507 (Pyricularia oryzae 70-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFGRCAVKSNQAGGGTRSHDWWPCQLRLDVLRQFQPSQNPLGGDFDYAEA
FQSLDYEAVKKDIAALMTESQDWWPADFGNYGGLFVRMAWHSAGTYRAMD
GRGGGGMGQQRFAPLNSWPDNQNLDKARRLIWPIKQKYGNKISWADLMLL
TGNVALENMGFKTLGFGGGRADTWQSDEAVYWGAETTFVPQGNDVRYNNS
VDINARADKLEKPLAATHMGLIYVNPEGPNGTPDPAASAKDIREAFGRMG
MNDTETVALIAGGHAFGKTHGAVKGSNIGPAPEAADLGMQGLGWHNSVGD
GNGPNQMTSGLEVIWTKTPTKWSNGYLESLINNNWTLVESPAGAHQWEAV
NGTVDYPDPFDKTKFRKATMLTSDLALINDPEYLKISQRWLEHPEELADA
FAKAWFKLLHRDLGPTTRYLGPEVPKESFIWQDPLPAREGDLIDDADVDK
LKAAILSTDGLDVSKLASTAMACATTYRNSDKRGGCNGARIALEPQRNWV
SNNPTQLSAVLDALKKVQSDFNGSNGNKKVSLADLIVLGGTAAVEKAAKD
AGVDIKVPFSAGRVDATQEQTDVTQFSYLEPQADGFRNYGRGTARARTEE
IMVDKASQLTLTPPELTVLVGGMRALGANYDGSDVGVFTANKGKLTPDFF
VNLVDMNIAWTASGADGESWVGTDRKSRSEKYKGSRADLVFGSHAELRAI
AEVYAENGNQEKFVKDFVAAWTKVMNLDRFDLKV
Ligand information
Ligand ID522
InChIInChI=1S/C34H36N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h7,12-15,20H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15-,30-15-,31-14-;/t20-;/m0./s1
InChIKeyOKPCXGMPQJNPGA-HGMAEFONSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)[C@H](C)OO)C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCC=2C1=CC8=N7[Fe]53N1C(C=2C)=CC4=N3C(C(=C4C)C(OO)C)=Cc6n5c(c(c6C)[C@H]=C)C=C7C(C)=C8CCC(=O)O
CACTVS 3.385C[CH](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 1.9.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(C)OO)C)CCC(=O)O)C
CACTVS 3.385C[C@H](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
FormulaC34 H34 Fe N4 O6
NamePeroxidized Heme
ChEMBL
DrugBank
ZINC
PDB chain5cjh 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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PDB5cjh Eukaryotic Catalase-Peroxidase: The Role of the Trp-Tyr-Met Adduct in Protein Stability, Substrate Accessibility, and Catalysis of Hydrogen Peroxide Dismutation.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G133 L134 V136 R137 W140 Y273 V274 P276 L309 I310 G313 H314 K318 T319 H320 T358 S359 W365 W455
Binding residue
(residue number reindexed from 1)		G83 L84 V86 R87 W90 Y223 V224 P226 L259 I260 G263 H264 K268 T269 H270 T308 S309 W315 W405
Annotation score1
Binding affinityMOAD: Kd=14.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) R137 H141 H314 W365 D424
Catalytic site (residue number reindexed from 1) R87 H91 H264 W315 D374
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:0005575 cellular_component
GO:0005576 extracellular region
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5cjh, PDBe:5cjh, PDBj:5cjh
PDBsum5cjh
PubMed26290940
UniProtA4QUT2|KATG2_PYRO7 Catalase-peroxidase 2 (Gene Name=KATG2)

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