Structure of PDB 3rqo Chain B Binding Site BS05

Receptor Information
>3rqo Chain B (length=402) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQAR
DFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFM
KHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPD
PW
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 chain3rqo Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3rqo Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		Q249 P336 F355 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		Q169 P256 F275 W278 E283 W369 Y397
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
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
View graph for
Biological Process
External links
PDB RCSB:3rqo, PDBe:3rqo, PDBj:3rqo
PDBsum3rqo
PubMed23352768
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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