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Receptor Information

>6v0a Chain B (length=444) Species: 398767 (Trichlorobacter lovleyi SZ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IPDGTIDPAVWGKNYPEEYQTWKDTALPTPEGKSKYKKGNDGGKVYDKLS
EYPFIALLFNGWGFGIEYNEPRGHVYMMKDQKEIDPSRLKGGGACLTCKT
PYAPQLAQKQGVTYFSQSYADAVNQIPKEHQEMGVACIDCHNNKDMGLKI
SRGFTLVKALDKMGVDQTKLTNQDKRSLVCAQCHVTYTIPKDANMKSQDV
FFPWDESKWGKISIENIIKKMRSDKSYGEWTQAVTGFKMAYIRHPEFEMY
SNQSVHWMAGVSCADCHMPYTKGSKKISDHRIMSPLKNDFKGCKQCHSES
SEWLKNQVITIQDRAASQYIRSGYALATVAKLFEMTHKQQAAGKQIDQKM
YDQAKFYYEEGFYRNLFFGAENSIGFHNPTEAMRILGDATMYAGKADGLL
RQALTKAGVDVPVKIDLELSKYTNNRGAKKLMFKPEQELKDPYG

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

6v0a Chain B Residue 502 [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	6v0a Cytochromecnitrite reductase from the bacteriumGeobacter lovleyirepresents a new NrfA subclass.
Resolution	2.55 Å
Binding residue (original residue number in PDB)	Y49 E52 W56 A170 C171 C174 H175 M180 L182 R210 M302 K311 I312 S313 H315
Binding residue (residue number reindexed from 1)	Y15 E18 W22 A136 C137 C140 H141 M146 L148 R176 M268 K276 I277 S278 H280
Annotation score	1

Enzyme Commision number

1.7.2.2: nitrite reductase (cytochrome; ammonia-forming).

	Molecular Function
GO:0042279	nitrite reductase (cytochrome, ammonia-forming) activity

	Cellular Component
GO:0042597	periplasmic space

PDB	RCSB:6v0a, PDBe:6v0a, PDBj:6v0a
PDBsum	6v0a
PubMed	32518164
UniProt	B3E641

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Structure of PDB 6v0a Chain B Binding Site BS02