Structure of PDB 7us7 Chain A Binding Site BS03

Receptor Information
>7us7 Chain A (length=418) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVA
TKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDT
ELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYA
TNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANV
QFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHP
KFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYC
DNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIV
DHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYR
LTPSFEYQPDPWNTHVWK
Ligand information
Ligand IDO5X
InChIInChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)
InChIKeySWAXYJVGMJZMLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCC#Cc1cc(C)cc(N)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCCN(C)C
ACDLabs 12.01Cc1cc(C#CCCN(C)C)nc(N)c1
FormulaC12 H17 N3
Name6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5175065
DrugBank
ZINC
PDB chain7us7 Chain A Residue 803 [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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PDB7us7 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		P570 V572 F589 S590 W592 E597
Binding residue
(residue number reindexed from 1)		P266 V268 F285 S286 W288 E293
Annotation score1
Enzymatic activity
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:7us7, PDBe:7us7, PDBj:7us7
PDBsum7us7
PubMed35772285
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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