Structure of PDB 3e2n Chain A Binding Site BS01

Receptor Information

>3e2n Chain A (length=282) Species: 3888,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HVASVEKGRSYEDFQKVYNAIALKIAEKKCGPVLVRLAWHTSGTWDKHDN
TGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGG
VTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDADYVRTFFQRLN
MNDREVVALMGAHALGKTHLKRSGYEGPFGAANNVFTNEFYLNLLNEDWK
LEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDF
SKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

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

3e2n Chain A Residue 296 [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	3e2n Engineering ascorbate peroxidase activity into cytochrome c peroxidase.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	P37 R41 W44 P138 D139 A140 L164 M165 A167 H168 G171 K172 T173 H174 R177 S178 L225
Binding residue (residue number reindexed from 1)	P32 R36 W39 P133 D134 A135 L159 M160 A162 H163 G166 K167 T168 H169 R172 S173 L220
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	R41 H45 H168 F184 D228
Catalytic site (residue number reindexed from 1)	R36 H40 H163 F179 D223
Enzyme Commision number	1.11.1.11: L-ascorbate peroxidase. 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:3e2n, PDBe:3e2n, PDBj:3e2n
PDBsum	3e2n
PubMed	18771292
UniProt	P00431\|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1); P48534\|APX1_PEA L-ascorbate peroxidase, cytosolic (Gene Name=APX1)

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