BioLiP

Receptor Information

>5guw Chain M (length=538) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AAEQYQGAASAVDPAHVVRTNGAPDMSESEFNEAKQIYFQRCAGCHGVLR
KGATGKPLTPDITQQRGQQYLEALITYGTPLGMPNWGSSGELSKEQITLM
AKYIQHTPPQPPEWGMPEMRESWKVLVKPEDRPKKQLNDLDLPNLFSVTL
RDAGQIALVDGDSKKIVKVIDTGYAVHISRMSASGRYLLVIGRDARIDMI
DLWAKEPTKVAEIKIGIEARSVESSKFKGYEDRYTIAGAYWPPQFAIMDG
ETLEPKQIVSTRGMTVDTQTYHPEPRVAAIIASHEHPEFIVNVKETGKVL
LVNYKDIDNLTVTSIGAAPFLHDGGWDSSHRYFMTAANNSNKVAVIDSKD
RRLSALVDVGKTPHPGRGANFVHPKYGPVWSTSHLGDGSISLIGTDPKNH
PQYAWKKVAELQGQGGGSLFIKTHPKSSHLYVDTTFNPDARISQSVAVFD
LKNLDAKYQVLPIAEWADLGEGAKRVVQPEYNKRGDEVWFSVWNGKNDSS
ALVVVDDKTLKLKAVVKDPRLITPTGKFNVYNTQHDVY

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

5guw Chain M Residue 601 [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	5guw Dynamics of nitric oxide controlled by protein complex in bacterial system
Resolution	3.2 Å
Binding residue (original residue number in PDB)	R46 C47 C50 H51 T59 L63 R71 Y75 L79 I80 T84 L86 G87 M88 P89 W91
Binding residue (residue number reindexed from 1)	R41 C42 C45 H46 T54 L58 R66 Y70 L74 I75 T79 L81 G82 M83 P84 W86
Annotation score	1

Enzyme Commision number

1.7.2.1: nitrite reductase (NO-forming).
1.7.99.1: hydroxylamine reductase.

	Molecular Function
GO:0009055	electron transfer activity
GO:0020037	heme binding

PDB	RCSB:5guw, PDBe:5guw, PDBj:5guw
PDBsum	5guw
PubMed	28847930
UniProt	P24474\|NIRS_PSEAE Nitrite reductase (Gene Name=nirS)

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Structure of PDB 5guw Chain M Binding Site BS01