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Receptor Information

>3n6f Chain B (length=403) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQA
RDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSF
MKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP
DPW

Ligand ID

HEM

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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5\|6\|N2=C1C=c7n5c(=CC8=N\|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01	C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

3n6f Chain B Residue 500 [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	3n6f Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution	2.18 Å
Binding residue (original residue number in PDB)	W180 C186 M341 F355 W358 F475
Binding residue (residue number reindexed from 1)	W101 C107 M262 F276 W279 F396
Annotation score	1

Catalytic site (original residue number in PDB)	C186 R189 W358 E363
Catalytic site (residue number reindexed from 1)	C107 R110 W279 E284
Enzyme Commision number	1.14.13.39: nitric-oxide synthase (NADPH).

	Molecular Function
GO:0004517	nitric-oxide synthase activity

	Biological Process
GO:0006809	nitric oxide biosynthetic process

PDB	RCSB:3n6f, PDBe:3n6f, PDBj:3n6f
PDBsum	3n6f
PubMed	21138269
UniProt	P29476\|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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Structure of PDB 3n6f Chain B Binding Site BS03