Structure of PDB 7us8 Chain A Binding Site BS03

Receptor Information
>7us8 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 IDO6I
InChIInChI=1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)
InChIKeyDBXKFDZMVGIZFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCCN(C)C
CACTVS 3.385CN(C)CCCCc1cc(C)cc(N)n1
ACDLabs 12.01Cc1cc(CCCCN(C)C)nc(N)c1
FormulaC12 H21 N3
Name6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5186489
DrugBank
ZINC
PDB chain7us8 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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PDB7us8 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		P570 V572 S590 W592 E597
Binding residue
(residue number reindexed from 1)		P266 V268 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7us8, PDBe:7us8, PDBj:7us8
PDBsum7us8
PubMed35772285
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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