Structure of PDB 3jx2 Chain A Binding Site BS03

Receptor Information
>3jx2 Chain A (length=409) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVW
Ligand information
Ligand IDJI4
InChIInChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
InChIKeyPUOKPLCASUFBAN-FXAWDEMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCCc3cccc(c3)F
CACTVS 3.352Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1
ACDLabs 11.02Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.352Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc3cccc(F)c3)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2NCCNCCc3cccc(c3)F
FormulaC21 H30 F N5
NameN-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
ChEMBLCHEMBL480419
DrugBank
ZINCZINC000040933970
PDB chain3jx2 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jx2 Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V336 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		V38 V260 F277 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=1190nM
BindingDB: Ki=14nM,IC50=19000nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3jx2, PDBe:3jx2, PDBj:3jx2
PDBsum3jx2
PubMed20337441
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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