Structure of PDB 3tym Chain A Binding Site BS03

Receptor Information
>3tym 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 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 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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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 S585 W587 Y588 E592 W678
Binding residue
(residue number reindexed from 1)		P256 V258 S276 W278 Y279 E283 W369
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) 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
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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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