Structure of PDB 5uo4 Chain A Binding Site BS01

Receptor Information
>5uo4 Chain A (length=415) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPPEDVATKD
QLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFE
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVWK
Ligand information
Ligand IDHEM
InChIInChI=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-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(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 3.385CC1=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 12.01C=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
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain5uo4 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5uo4 Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W414 R419 C420 F589 W592 E597 W683 F709 Y711
Binding residue
(residue number reindexed from 1)		W107 R112 C113 F282 W285 E290 W376 F402 Y404
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5uo4, PDBe:5uo4, PDBj:5uo4
PDBsum5uo4
PubMed28422508
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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