Structure of PDB 4uh2 Chain B Binding Site BS04

Receptor Information
>4uh2 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 IDS84
InChIInChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)
InChIKeyHEAUHZMVJKXAQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C(F)(F)F
FormulaC19 H25 F3 N4
NameN1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE
ChEMBLCHEMBL3586662
DrugBank
ZINCZINC000263620501
PDB chain4uh2 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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PDB4uh2 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
Resolution1.991 Å
Binding residue
(original residue number in PDB)		S477 Q478 V567 N569 F584 W587 E592
Binding residue
(residue number reindexed from 1)		S170 Q171 V260 N262 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=67nM
BindingDB: Ki=67nM
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:4uh2, PDBe:4uh2, PDBj:4uh2
PDBsum4uh2
PubMed26120733
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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