Structure of PDB 3jx2 Chain B Binding Site BS05

Receptor Information
>3jx2 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
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 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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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 L337 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		V38 L39 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

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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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