Structure of PDB 4cwy Chain B Binding Site BS04

Receptor Information
>4cwy 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 IDHW1
InChIInChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1
InChIKeyWKAYHKZPKWNKSL-XLIONFOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C
ACDLabs 12.01O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
CACTVS 3.370Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
FormulaC22 H33 N5 O
Name6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921098
PDB chain4cwy 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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PDB4cwy 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 N340 F355 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		L39 P256 V258 N260 F275 E283 W369 Y397
Annotation score1
Binding affinityMOAD: Ki=26.1uM
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:4cwy, PDBe:4cwy, PDBj:4cwy
PDBsum4cwy
PubMed25089924
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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