Structure of PDB 5n69 Chain B Binding Site BS03

Receptor Information
>5n69 Chain B (length=765) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMAAFGEAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKEEFVKATILSR
EGGKVTAETEHGKTVTVKEDQVLQQNPPKFDKIEDMAMLTFLHEPAVLYN
LKERYASWMIYTYSGLFCVTINPYKWLPVYNAEVVAAYRGKKRSEAPPHI
FSISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAITLE
DQIIQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGATGKLASADIETYL
LEKSRVIFQLKAERDYHIFYQILSNKKPELLDMLLITNNPYDYAFISQGE
TTVASIDDAEELMATDNAFDVLGFTTEEKNSMYKLTGAIMHFGNMKFKLK
REEQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRVKVGNEYVTKGQNVQ
QVVYAKGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVLDIAGFEIF
DFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWEFIDFGMDLQ
ACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKSSNFQKPRN
IKGKPEAHFSLIHYAGTVDYNIIGWLQKNKDPLNETVVDLYKKSSLKMLS
SLFANQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNETKSPGVIDNPLV
MHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPAAIPDSRKGAEK
LLGSLDIDHNQYKFGHTKVFFKAGLLGLLEEMRDERLSRIITRIQAQSRG
VLSRMEFKKLLERRD
Ligand information
Ligand ID2OW
InChIInChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKeyRFUBTTPMWSKEIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C)ccc2)CC3
OpenEye OEToolkits 1.9.2Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC
CACTVS 3.385COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
FormulaC20 H24 F N5 O3
Namemethyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate;
omecamtiv mercarbil
ChEMBLCHEMBL1800955
DrugBankDB11816
ZINCZINC000038253214
PDB chain5n69 Chain B Residue 904 [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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PDB5n69 Mechanistic and structural basis for activation of cardiac myosin force production by omecamtiv mecarbil.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		K146 N160 Y164 T167 D168 H666 P710 N711 R712 I713 L770
Binding residue
(residue number reindexed from 1)		K142 N156 Y160 T163 D164 H627 P671 N672 R673 I674 L726
Annotation score1
Binding affinityMOAD: Kd=0.29uM
Enzymatic activity
Catalytic site (original residue number in PDB) S180 G181 T185 N238 S241 S242 G464 E466
Catalytic site (residue number reindexed from 1) S176 G177 T181 N221 S224 S225 G446 E448
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003774 cytoskeletal motor activity
GO:0005524 ATP binding
GO:0051015 actin filament binding
Cellular Component
GO:0016459 myosin complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5n69, PDBe:5n69, PDBj:5n69
PDBsum5n69
PubMed28775348
UniProtQ9BE39|MYH7_BOVIN Myosin-7 (Gene Name=MYH7)

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