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Receptor Information

>2k3v Chain A (length=86) Species: 318167 (Shewanella frigidimarina NCIMB 400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADETLAEFHVEMGGCENCHADGEPSKDGAYEFEQCQSCHGSLAEMDDNHK
PHDGLLMCADCHAPHEAKVGEKPTCDTCHDDGRTAK

Ligand ID

HEC

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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;

InChIKey

HXQIYSLZKNYNMH-LJNAALQVSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0	CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341	C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341	CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C

Formula

C34 H34 Fe N4 O4

Name

HEME C

ChEMBL

DrugBank

ZINC

PDB chain

2k3v Chain A Residue 278 [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	2k3v The solution structure of a tetraheme cytochrome from Shewanella frigidimarina reveals a novel family structural motif
Resolution	N/A
Binding residue (original residue number in PDB)	H52 L55 L56 C61 C75 C78 H79 R83 A85
Binding residue (residue number reindexed from 1)	H52 L55 L56 C61 C75 C78 H79 R83 A85
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0046872	metal ion binding

	Cellular Component
GO:0042597	periplasmic space

PDB	RCSB:2k3v, PDBe:2k3v, PDBj:2k3v
PDBsum	2k3v
PubMed	18950243
UniProt	O33731\|CYC3_SHEFN Tetraheme cytochrome c-type (Gene Name=cctA)

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Structure of PDB 2k3v Chain A Binding Site BS04