Structure of PDB 4cwx Chain B Binding Site BS04

Receptor Information
>4cwx 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 IDHW0
InChIInChI=1S/C21H31N5O/c1-15-10-18(26-21(23)11-15)12-16-13-24-14-19(16)27-9-4-2-3-6-17-7-5-8-20(22)25-17/h5,7-8,10-11,16,19,24H,2-4,6,9,12-14H2,1H3,(H2,22,25)(H2,23,26)/t16-,19+/m1/s1
InChIKeyISEYRPTZYRJQPZ-APWZRJJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(n3)N
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(N)n3)c1
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(N)n3)c1
ACDLabs 12.01O(CCCCCc1nc(N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cccc(n3)N
FormulaC21 H31 N5 O
Name6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921091
PDB chain4cwx Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cwx Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L107 P336 V338 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		L39 P256 V258 E283 W369 Y397
Annotation score1
Binding affinityMOAD: Ki=33.5uM
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:4cwx, PDBe:4cwx, PDBj:4cwx
PDBsum4cwx
PubMed25089924
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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