Structure of PDB 1sy7 Chain B Binding Site BS02

Receptor Information
>1sy7 Chain B (length=698) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLTTDYGVKQTTADDWLRIVSDDKIGPSLLEDPFARERIMRFDHERIPE
RVVHARGSGAFGKFKVYESASDLTMAPVLTDTSRETPVFVRFSTVLGSRG
SADTVRDVRGFAVKFYTEEGNWDLVGNNIPVFFIQDAIKFPDVIHAGKPE
PHNEVPQAQSAHNNFWDFQFNHTEATHMFTWAMSDRAIPRSLRMMQGFGV
NTYTLINAQGKRHFVKFHWTPELGVHSLVWDEALKLAGQDPDFHRKDLWE
AIENGAYPKWKFGIQAIAEEDEHKFDFDILDATKIWPEDLVPVRYIGEME
LNRNPDEFFPQTEQIAFCTSHVVNGIGFSDDPLLQGRNFSYFDTQISRLG
VNFQELPINRPVCPVMNFNRDGAMRHTISRGTVNYYPNRFDACPPASLKE
GGYLEYAQKVAGIKARARSAKFKEHFSQAQLFYNSMSPIEKQHMINAFGF
ELDHCEDPVVYGRMVQRLADIDLGLAQTIAEMVGGEAPTTTNHPNHGRKT
INLSQTEFPPATPTIKSRRVAIIIADGYDNVAYDAAYAAISANQAIPLVI
GPRRSKVTAANGSTVQPHHHLEGFRSTMVDAIFIPGGAKAAETLSKNGRA
LHWIREAFGHLKAIGATGEAVDLVAKAIALPQVTVSSEAEVHESYGVVTL
KKVKPESFTDAVKIAKGAAGFLGEFFYAIAQHRNWDRELDGLHSMIAY
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 chain1sy7 Chain B Residue 1882 [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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PDB1sy7 Unusual Cys-Tyr covalent bond in a large catalase
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R89 V91 H92 R129 V163 G164 N165 F170 A175 F178 V238 N239 F355 L371 R375 S378 Y379 T382 Q383 R386
Binding residue
(residue number reindexed from 1)		R51 V53 H54 R91 V125 G126 N127 F132 A137 F140 V200 N201 F317 L333 R337 S340 Y341 T344 Q345 R348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H92 N165 C356
Catalytic site (residue number reindexed from 1) H54 N127 C318
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:0048315 conidium formation
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005619 ascospore wall
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1sy7, PDBe:1sy7, PDBj:1sy7
PDBsum1sy7
PubMed15342250
UniProtQ9C168|CAT1_NEUCR Catalase-1 (Gene Name=cat-1)

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