Structure of PDB 3nly Chain A Binding Site BS03

Receptor Information
>3nly 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 ID3XC
InChIInChI=1S/C21H27F3N4O/c1-14-8-18(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)16-2-4-17(22)5-3-16/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
InChIKeyIFVHOVCZGYECQL-BEFAXECRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3ccc(cc3)F)(F)F
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccc(cc3)F)(F)F
ACDLabs 12.01Fc1ccc(cc1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccc(F)cc3)c1
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccc(F)cc3)c1
FormulaC21 H27 F3 N4 O
Name6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL1614783
DrugBank
ZINCZINC000064746416
PDB chain3nly 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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PDB3nly Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 G586 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 G277 W278 E283 W369 Y397
Annotation score1
Binding affinityMOAD: Ki=0.16uM
BindingDB: Ki=160nM
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:3nly, PDBe:3nly, PDBj:3nly
PDBsum3nly
PubMed20843082
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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