Structure of PDB 8ufp Chain B Binding Site BS04

Receptor Information
>8ufp Chain B (length=411) 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
QPDPWNTHVWK
Ligand information
Ligand IDWK2
InChIInChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
InChIKeyKQYBEJZTISOXTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
ACDLabs 12.01Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
FormulaC20 H21 N3 O
Name(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8ufp 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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PDB8ufp Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V572 M575 F589 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		V261 M264 F278 W281 E286 Y400
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:8ufp, PDBe:8ufp, PDBj:8ufp
PDBsum8ufp
PubMed38417024
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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