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SmMLCK peptide

CAT: 0804-HY-P10346Size: 1 EachDry Ice: NoHazardous: No
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Description
SmMLCK peptide is a specific inhibitor of smooth muscle myosin light chain kinase (smMLCK) . The smMLCK peptide mimics the substrate and competitively inhibits the binding of the actual substrate to the enzyme, thereby inhibiting the kinase activity. This inhibition prevents the phosphorylation of the myosin light chain, thus inhibiting muscle contraction[1].
CAS Number
172960-20-2
Product Name Alternative
Smooth-Muscle Myosin Light-Chain Kinase (796-815)
UNSPSC
12352209
Target
Others
Type
Peptides
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/smmlck-peptide.html
Solubility
10 mM in DMSO
Smiles
C([C@H](NC([C@@H](NC([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](C)N)=O)=O)CCCNC(=N)N)=O)CCCCN)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@@H](CC1=CN=CN1)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CO)=O)CO)=O)CC(C)C)=O)CCCNC(=N)N)=O)=O)[C@H](CC)C)=O)C)=O)CCCNC(=N)N)=O)C(C)C)=O)C)=O)=O)=O)[C@@H](C)O)=O)CCCCN)=O)CCC(N)=O)=O)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C98H168N38O25
Molecular Weight
2278.62
References & Citations
[1]Hoffman L, et al.Relative Cosolute Size Influences the Kinetics of Protein-Protein Interactions. Biophys J. 2015 Aug 4;109 (3) :510-20.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

RS 20

16 amino acid residues given in first source; derived from the calmodulin-binding domain of MLCK binds calmodulin with high affinity; potent inhibitor of MLCK activity; inhibits contraction of skinned smooth muscle as well as phosphorylation of myosin light chains

CAS Number172960-20-2
PubChem CID16131017
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
Molecular FormulaC98H168N38O25
Molecular Weight2278.6
XLogP-11.2
Topological Polar Surface Area1060
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count33
Rotatable Bond Count82
Heavy Atom Count161
Formal Charge0
Complexity4880
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N
InChI
InChI=1S/C98H168N38O25/c1-11-50(6)75(91(157)117-43-72(141)122-59(26-18-34-112-95(103)104)81(147)130-66(38-48(2)3)88(154)132-69(45-137)90(156)133-70(46-138)94(160)161)135-79(145)53(9)120-80(146)62(27-19-35-113-96(105)106)129-93(159)74(49(4)5)134-78(144)52(8)121-87(153)68(40-56-42-111-47-119-56)123-73(142)44-118-92(158)76(54(10)139)136-86(152)61(25-15-17-33-100)126-85(151)65(30-31-71(102)140)128-89(155)67(39-55-41-116-58-23-13-12-22-57(55)58)131-84(150)60(24-14-16-32-99)125-83(149)64(29-21-37-115-98(109)110)127-82(148)63(124-77(143)51(7)101)28-20-36-114-97(107)108/h12-13,22-23,41-42,47-54,59-70,74-76,116,137-139H,11,14-21,24-40,43-46,99-101H2,1-10H3,(H2,102,140)(H,111,119)(H,117,157)(H,118,158)(H,120,146)(H,121,153)(H,122,141)(H,123,142)(H,124,143)(H,125,149)(H,126,151)(H,127,148)(H,128,155)(H,129,159)(H,130,147)(H,131,150)(H,132,154)(H,133,156)(H,134,144)(H,135,145)(H,136,152)(H,160,161)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t50-,51-,52-,53-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-,76-/m0/s1
InChIKey
RSZXBMSXYNEZRE-RLJDRNPGSA-N
Chemical Structure
2D Structure
2D structure of RS 20
CAS: 172960-20-2
CID: 16131017
Formula: C98H168N38O25
MW: 2278.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2278.6
XLogP3-11.2
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count33
Rotatable Bond Count82
Exact Mass2278.3076378
Monoisotopic Mass2277.3042830
Topological Polar Surface Area1060 Ų
Heavy Atom Count161
Formal Charge0
Complexity4880
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19062980-01SmMLCK peptide
470077MYLK (DKFZp686I10125, FLJ12216, KRP, MLCK, MLCK1, MLCK108, MLCK210, MSTP083, MYLK1, smMLCK)
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