Structure of PDB 2j7a Chain K Binding Site BS04

Receptor Information

>2j7a Chain K (length=496) 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
TIVPPILKMNRKLQQDPEFMKTHKWFQYLPVLPKADQVWDGQKRLV

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 K Residue 1003 [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)	A118 R119 G120 H121 Y123 A124 D127 C150 I185 T189 C229 C232 H233 H320 W337 T338
Binding residue (residue number reindexed from 1)	A94 R95 G96 H97 Y99 A100 D103 C126 I161 T165 C205 C208 H209 H296 W313 T314
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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