Structure of PDB 3rqp Chain A Binding Site BS03

Receptor Information
>3rqp Chain A (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand IDX2E
InChIInChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18-,21+/m1/s1
InChIKeyAUSIEXNWJKDTQY-BLIXFSHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNC(C)Cc3cccc(c3)F
CACTVS 3.370C[CH](Cc1cccc(F)c1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3
ACDLabs 12.01Fc1cccc(c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc3cccc(c3)F
FormulaC22 H31 F N4 O
Name6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL2365462
DrugBank
ZINCZINC000095586845
PDB chain3rqp Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3rqp Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		P336 V338 F355 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		P259 V261 F278 W281 E286 W372 Y400
Annotation score1
Binding affinityBindingDB: Ki=26000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:3rqp, PDBe:3rqp, PDBj:3rqp
PDBsum3rqp
PubMed23352768
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

[Back to BioLiP]