Structure of PDB 2j7a Chain N Binding Site BS05

Receptor Information

>2j7a Chain N (length=498) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AGCSDVSTELKTPVYKTKLTAEEIRNSAFKPEFPKQYASYERNDETTVMT
EYKGSVPFNKNDNVNPLPEGYRHAQPYLKNLWLGYPFMYEYREARGHTYA
IQDFLHIDRINRYAEKGGLPATCWNCKTPKMMEWVKESGDGFWAKDVNEF
RDKIDMKDHTIGCATCHDPQTMELRITSVPLTDYLVSQGKDPKKLPRNEM
RALVCGQCHVEYYFNGPTMGVNKKPVFPWAEGFDPADMYRYYDKHGDLQV
KGFEGKFADWTHPASKTPMIKAQHPEYETWINGTHGAAGVTCADCHMSYT
RSDDKKKISSHWWTSPMKDPEMRACRQCHSDKTPDYLKSRVLFTQKRTFD
LLLAAQEVSVKAHEAVRLANEYQGAKAAGYDDLMIQAREMVRKGQFFWDY
VSAENSVGFHNPAKALDTLAQSQQFSQKAIDLAMEATQYGIGKDLSGDIK
TIVPPILKMNRKLQQDPEFMKTHKWFQYLPVLPKADQVWDGQKRLVSA

Ligand information

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

2j7a Chain N Residue 1004 [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	2j7a X-Ray Structure of the Membrane-Bound Cytochrome C Quinol Dehydrogenase Nrfh Reveals Novel Haem Coordination.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	T74 K77 H233 W304 H309 T315 C316 C319 H320 S339 P340 M341 Q369 N429 F433 H434
Binding residue (residue number reindexed from 1)	T50 K53 H209 W280 H285 T291 C292 C295 H296 S315 P316 M317 Q345 N405 F409 H410
Annotation score	1

Enzymatic activity

Enzyme Commision number

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

Gene Ontology

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0020037	heme binding
GO:0042279	nitrite reductase (cytochrome, ammonia-forming) activity
GO:0046872	metal ion binding

	Biological Process
GO:0019645	anaerobic electron transport chain

	Cellular Component
GO:0005886	plasma membrane
GO:0030288	outer membrane-bounded periplasmic space
GO:0042597	periplasmic space

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Cellular Component

External links

PDB	RCSB:2j7a, PDBe:2j7a, PDBj:2j7a
PDBsum	2j7a
PubMed	17139260
UniProt	Q72EF3\|NRFA_NITV2 Cytochrome c nitrite reductase subunit NrfA (Gene Name=nrfA)

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