Structure of PDB 2iuf Chain E Binding Site BS01

Receptor Information
>2iuf Chain E (length=688) Species: 5079 (Penicillium janthinellum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQFLSQFYLNDQDVYLTSNVGGPIQDENSLSAGQRGATLLQDFIFREKIQ
RFDHERVPERAVHARGTGAHGTFTSYGDWSNLTAASFLSAEGKETPMFTR
FSTVAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAILFP
DLIHAVKPRGDNQIPQAATAHDSAWDFFSQQPSVLHTLLWAMAGHGIPRS
FRHVNGFGVHTFRLVTDDGKTKLVKFHWKGLQGKASFVWEEAQQTAGKNA
DFMRQDLFQSIQAGRFPEWELGVQIMQEQDQLKFGFDLLDPTKIVPEELV
PVTILGKMQLNRNPMNYFAETEQVMFQPGHIVRGVDFTEDPLLQGRLFSY
LDTQLNRHGGPNFEQLPINRPRAPIHNNNRDGAGQMFIPLDPNAYSPNTE
NKGSPKQANETVGKGFFTAPERTASGKLQRTLSTTFENNWSQPRLFWNSL
VNAQKEFIVDAMRFETSNVSSSVVRDDVIIQLNRISDNLATRVASAIGVE
APKPNSSFYHDNTTAHIGAFGEKLAKLDGLKVGLLASVNKPASIAQGAKL
QVALSSVGVDVVVVAERMANNVDETYSASDAVQFDAVVVADGAEGLFGAD
SFTVEPSAGSGASTLYPAGRPLNILLDAFRFGKTVGALGSGSDALESGQI
SSERQGVYTGKNAGDAFAKDIKSGLSTFKFLDRFAVDE
Ligand information
Ligand IDHDD
InChIInChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34+;/m0./s1
InChIKeyUMGOPAWIGKFTRK-QQDQPIDJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)[C@@](C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)[C@](C)(O)[C@@]39CCC(=O)O9
ACDLabs 10.04O=C(O)CCc1c(c2C=C7C(=C(\C=C)C6=Cc5c(c(\C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C
OpenEye OEToolkits 1.5.0Cc1c2n3c(c1CCC(=O)O)C=C4C5(CCC(=O)O5)C(C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
FormulaC34 H32 Fe N4 O5
NameCIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE;
HEME
ChEMBL
DrugBank
ZINC
PDB chain2iuf Chain E Residue 1691 [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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PDB2iuf The Structures and Electronic Configuration of Compound I Intermediates of Helicobacter Pylori and Penicillium Vitale Catalases Determined by X-Ray Crystallography and Qm/Mm Density Functional Theory Calculations.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		R61 V63 H64 R101 V135 G136 N137 F142 F150 V210 H211 F327 L343 R347 S350 Y351 T354 Q355
Binding residue
(residue number reindexed from 1)		R60 V62 H63 R100 V134 G135 N136 F141 F149 V209 H210 F326 L342 R346 S349 Y350 T353 Q354
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.6: catalase.
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:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2iuf, PDBe:2iuf, PDBj:2iuf
PDBsum2iuf
PubMed17358056
UniProtD9N167

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