Structure of PDB 3jws Chain A Binding Site BS03

Receptor Information
>3jws 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
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 chain3jws 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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PDB3jws 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)		M336 L337 P565 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 L39 P256 V258 F275 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=52.2nM
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) 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3jws, PDBe:3jws, PDBj:3jws
PDBsum3jws
PubMed20337441
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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