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Receptor Information

>7ts5 Chain B (length=413) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSVATKDQLFP
LAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVWKLV

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

7ts5 Chain B Residue 802 [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	7ts5 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution	1.84 Å
Binding residue (original residue number in PDB)	W414 C420 V421 F589 W592 E597 W683 F709 Y711
Binding residue (residue number reindexed from 1)	W103 C109 V110 F278 W281 E286 W372 F398 Y400
Annotation score	1

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:7ts5, PDBe:7ts5, PDBj:7ts5
PDBsum	7ts5
PubMed	35772285
UniProt	P29475\|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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Structure of PDB 7ts5 Chain B Binding Site BS03