Structure of PDB 3tym Chain B Binding Site BS05

Receptor Information
>3tym 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 ID08R
InChIInChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
InChIKeyCNZPKQOAIMARQF-FXAWDEMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3OC
ACDLabs 12.01O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3OC
CACTVS 3.370COc1ccccc1CNCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3
CACTVS 3.370COc1ccccc1CNCCO[C@@H]2CNC[C@@H]2Cc3cc(C)cc(N)n3
FormulaC21 H30 N4 O2
Name6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL1956739
DrugBank
ZINCZINC000073309992
PDB chain3tym 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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PDB3tym Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 W587 Y588 E592 Y706
Binding residue
(residue number reindexed from 1)		P258 V260 F277 S278 W280 Y281 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.82uM
BindingDB: IC50=7100nM,Ki=820nM
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:3tym, PDBe:3tym, PDBj:3tym
PDBsum3tym
PubMed22370337
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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