Structure of PDB 1p6n Chain B Binding Site BS03

Receptor Information

>1p6n Chain B (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW

Ligand information

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

1p6n 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	1p6n Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	W180 C186 G188 F355 S356 W358 E363 W449 F475 Y477
Binding residue (residue number reindexed from 1)	W102 C108 G110 F277 S278 W280 E285 W371 F397 Y399
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	C186 R189 W358 E363
Catalytic site (residue number reindexed from 1)	C108 R111 W280 E285
Enzyme Commision number	1.14.13.39: nitric-oxide synthase (NADPH).

Gene Ontology

	Molecular Function
GO:0004517	nitric-oxide synthase activity
GO:0020037	heme binding

	Biological Process
GO:0006809	nitric oxide biosynthetic process

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Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:1p6n, PDBe:1p6n, PDBj:1p6n
PDBsum	1p6n
PubMed	14718923
UniProt	P29473\|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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