Structure of PDB 5u5y Chain A Binding Site BS01

Receptor Information

>5u5y Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

5u5y Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5u5y Testing inhomogeneous solvation theory in structure-based ligand discovery.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	P44 R48 W51 P145 D146 A147 L171 M172 A174 H175 G178 K179 T180 H181 N184 S185 L230
Binding residue (residue number reindexed from 1)	P41 R45 W48 P142 D143 A144 L168 M169 A171 H172 G175 K176 T177 H178 N181 S182 L227
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	R48 H52 H175 D233
Catalytic site (residue number reindexed from 1)	R45 H49 H172 D230
Enzyme Commision number	1.11.1.- 1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

	Molecular Function
GO:0004601	peroxidase activity
GO:0020037	heme binding

	Biological Process
GO:0006979	response to oxidative stress
GO:0034599	cellular response to oxidative stress

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Molecular Function

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Biological Process

External links

PDB	RCSB:5u5y, PDBe:5u5y, PDBj:5u5y
PDBsum	5u5y
PubMed	28760952
UniProt	B3LRE1

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