Structure of PDB 4pa0 Chain A Binding Site BS01

Receptor Information
>4pa0 Chain A (length=974) Species: 6100,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDSEMAVFGAAAPYLRKSEKERLEAQTRPFDLKKDVFVPDDKQEFVKAKI
VSREGGKVTAETEYGKTVTVKEDQVMQQNPPKFDKIEDMAMLTFLHEPAV
LYNLKDRYGSWMIYTYSGLFCVTVNPYKWLPVYTPEVVAAYRGKKRSEAP
PHIFSISDNAYQYMLTDRENQSILITGESGAGKTVNTKRVIQYFAVIAAI
GDRSQSPGKGTLEDQIIQANPALEAFGNAKTVRNDNSSRFGKFIRIHFGA
TGKLASADIETYLLEKSRVIFQLKAERDYHIFYQILSNKKPELLDMLLIT
NNPYDYAFISQGETTVASIDDAEELMATDNAFDVLGFTSEEKNSMYKLTG
AIMHFGNMKFKLKQREEQAEPDGTEEADKSAYLMGLNSADLLKGLCHPRV
KTKGQNVQQVIYATGALAKAVYERMFNWMVTRINATLETKQPRQYFIGVL
DIAGFEIFDFNSFEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWTF
IDFGMDLQACIDLIEKPMGIMSILEEECMFPKATDMTFKAKLFDNHLGKS
ANFQKPRNIKGKPEAHFSLIHYAGIVDYNIIGWLQKNKDPLNETVVGLYQ
KSSLKLLSTLFANYFQTVSALHRENLNKLMTNLRSTHPHFVRCIIPNETK
SPGVMDNPLVMHQLRCNGVLEGIRICRKGFPNRILYGDFRQRYRILNPAA
IPEGQFIDSRKGAEKLLSSLDIDHNQYKFGHTKVFFKAGLLGLLEEMRDE
RLSRIITRTQAAEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKL
TLKFICTTGKLPVPWPTLVTTFVQCFSRYPDHMKRHDFFKSAMPEGYVQE
RTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNY
NSHNVYIMADKNGIKANFKTRHVQLADHYQQNTPIGNGPVLLPDNHYLST
QSALSKDPNEKRDHMVLLEFVTAA
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 chain4pa0 Chain A Residue 1101 [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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PDB4pa0 Structural basis for drug-induced allosteric changes to human beta-cardiac myosin motor activity.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A91 S118 F121 M493 V698 G701 I702 C705 P710 N711 R712
Binding residue
(residue number reindexed from 1)		A90 S117 F120 M483 V669 G672 I673 C676 P681 N682 R683
Annotation score1
Binding affinityMOAD: Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) S180 G181 T185 N238 S241 S242 G464 E466
Catalytic site (residue number reindexed from 1) S179 G180 T184 N234 S237 S238 G454 E456
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0003774 cytoskeletal motor activity
GO:0005524 ATP binding
GO:0051015 actin filament binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0008218 bioluminescence
Cellular Component
GO:0005575 cellular_component
GO:0016459 myosin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pa0, PDBe:4pa0, PDBj:4pa0
PDBsum4pa0
PubMed26246073
UniProtP12883|MYH7_HUMAN Myosin-7 (Gene Name=MYH7);
P42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP)

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