Structure of PDB 4ctq Chain B Binding Site BS05

Receptor Information
>4ctq Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDS5D
InChIInChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m1/s1
InChIKeyHPGDXHOKQNTRIC-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc3cc(C)cc(N)n3)c1
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)N
ACDLabs 12.01n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
FormulaC22 H27 N5
Name(R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3262018
DrugBank
ZINCZINC000098209389
PDB chain4ctq Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ctq Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 F277 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=122nM
BindingDB: Ki=122nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:4ctq, PDBe:4ctq, PDBj:4ctq
PDBsum4ctq
PubMed24758147
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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