Structure of PDB 3jx3 Chain A Binding Site BS03

Receptor Information
>3jx3 Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDJI5
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+/m1/s1
InChIKeyPUOKPLCASUFBAN-XLIONFOSSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1
ACDLabs 11.02Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(c3)F
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-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
ChEMBLCHEMBL594682
DrugBank
ZINCZINC000040943285
PDB chain3jx3 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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PDB3jx3 Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 W278 E283 W369 Y397
Annotation score1
Binding affinityMOAD: Ki=180nM
BindingDB: Ki=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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
View graph for
Biological Process
External links
PDB RCSB:3jx3, PDBe:3jx3, PDBj:3jx3
PDBsum3jx3
PubMed20337441
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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