Structure of PDB 6ysy Chain A Binding Site BS03

Receptor Information
>6ysy Chain A (length=767) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDADMAIFGEAAPYLRKSEKERIEAQNKPFDAKSSVFVADPKESFVKATV
QSREGGKVTAKTEAGATVTVKEDQVFPMNPPKYDKIEDMAMMTHLHEPAV
LYNLKERYAAWMIYTYSGLFCVTVNPYKWLPVYNAEVVTAYRGKKRQEAP
PHIFSISDNAYQFMLTDRENQSILITGESGAGKTVNTKRVIQYFATIMQG
TLEDQIISANPLLEAFANAKTVRNDNSSRFGKFIRIHFGTTGKLASADIE
TYLLEKSRVTFQLKAERSYHIFYQIMSNKKPDLIEMLLITTNPYDYAFVS
QGEITVPSIDDQEELMATDSAIDILGFTSDERVSIYKLTGAVMHYGNMKF
KQKQREEQAEPDGTEVADKAAYLQSLNSADLLKALCYPRVKVGNEYVTKG
QTVQQVYNSVGALAKAVYEKMFLWMVTRINQQLDTKQPRQYFIGVLDIAG
FEIFDFNSLEQLCINFTNEKLQQFFNHHMFVLEQEEYKKEGIEWTFIDFG
MDLAACIELIEKPMGIFSILEEECMFPKATDTSFKNKLYEQHLGKSNNFQ
KPKPEAHFSLVHYAGTVDYNITGWLDKNKDPLNETVVGLYQKSAMKTLAF
LFTSFQTVSALFRENLNKLMTNLRSTHPHFVRCIIPNETKTPGAMEHELV
LHQLRCNGVLEGIRICRKGFPSRILYADFKQRYKVLNASAIPEGQFIDSK
KASEKLLGSIDVDHTQYKFGHTKVFFKAGLLGLLEEMRDDKLAQLITRTQ
AMCRGFLARVEYKKMVE
Ligand information
Ligand IDPJT
InChIInChI=1S/C20H21N3O3S/c1-13-12-16-17(24)20(25)6-7-23(19(20)21-18(16)27-13)15-4-2-14(3-5-15)22-8-10-26-11-9-22/h2-5,12,25H,6-11H2,1H3/t20-/m1/s1
InChIKeyKUIAFBSRBMWQQP-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1sc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)N=C3[C@](C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O
CACTVS 3.385Cc1sc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1cc2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O
FormulaC20 H21 N3 O3 S
Name(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
ChEMBL
DrugBank
ZINC
PDB chain6ysy Chain A Residue 2004 [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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PDB6ysy Single Residue Variation in Skeletal Muscle Myosin Enables Direct and Selective Drug Targeting for Spasticity and Muscle Stiffness.
Resolution3.246 Å
Binding residue
(original residue number in PDB)		F247 G248 Y269 L270 I465 A466 L476 C480 V650 F654 L658
Binding residue
(residue number reindexed from 1)		F230 G231 Y252 L253 I448 A449 L459 C463 V608 F612 L616
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000146 microfilament motor activity
GO:0003774 cytoskeletal motor activity
GO:0003779 actin binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0051015 actin filament binding
Biological Process
GO:0006936 muscle contraction
Cellular Component
GO:0005737 cytoplasm
GO:0016459 myosin complex
GO:0016460 myosin II complex
GO:0030016 myofibril
GO:0032982 myosin filament
GO:0043232 intracellular non-membrane-bounded organelle

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ysy, PDBe:6ysy, PDBj:6ysy
PDBsum6ysy
PubMed33035452
UniProtQ28641|MYH4_RABIT Myosin-4 (Gene Name=MYH4)

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