Structure of PDB 3rql Chain A Binding Site BS03

Receptor Information
>3rql Chain A (length=409) 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
PDPWNTHVW
Ligand information
Ligand IDX2D
InChIInChI=1S/C22H29ClN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20-,21+/m1/s1
InChIKeySLFXGXAWJWFFCO-RCOXNQKVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(c4)Cl
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4)Cl
ACDLabs 12.01Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1
FormulaC22 H29 Cl N4 O
Name6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095589939
PDB chain3rql 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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PDB3rql Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 F584 S585 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 F277 S278 W280 E285 W371 Y399
Annotation score1
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:3rql, PDBe:3rql, PDBj:3rql
PDBsum3rql
PubMed23352768
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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