Structure of PDB 5t45 Chain A Binding Site BS04

Receptor Information
>5t45 Chain A (length=708) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVWVPSEKHGFEAASIKEEKGDEVTVELQENGKKVTLSKDDIQKMNPPK
FSKVEDMAELTCLNEASVLHNLRERYFSGLIYTYSGLFCVVINPYKQLPI
YSEKIIDMYKGKKRHEMPPHIYAIADTAYRSMLQDREDQSILCTGESGAG
KTENTKKVIQYLAVVASSPYGELEKQLLQANPILEAFGNAKTVKNDNSSR
FGKFIRINFDVTGYIVGANIETYLLEKSRAIRQAKDERTFHIFYYLIAGA
SEQMRNDLLLEGFNNYTFLSNGHVPIPAQQDDEMFQETLEAMTIMGFTEE
EQTSILRVVSSVLQLGNIVFKKERNTDQASMPDNTAAQKVCHLMGINVTD
FTRSILTPRIKVGRDVVQKAQTKEQADFAIEALAKAKFERLFRWILTRVN
KALDKTKRQGASFLGILDIAGFEIFEINSFEQLCINYTNEKLQQLFNHTM
FILEQEEYQREGIEWNFIDFGLDLQPCIELIERPTNPPGVLALLDEECWF
PKATDTSFVEKLIQEQGNHAKFQKSKDKTEFCILHYAGKVTYNASAWLTK
NMDPLNDNVTSLLNQSSDKFVADLWKDRTVGQLYKEQLTKLMTTLRNTNP
NFVRCIIPNHEKRAGKLDAHLVLEQLRCNGVLEGIRICRQGFPNRIVFQE
FRQRYEILAANAIPKGFMDGKQACILMIKALELDPNLYRIGQSKIFFRTG
VLAHLEEE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5t45 Chain A 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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PDB5t45 Highly selective inhibition of myosin motors provides the basis of potential therapeutic application.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N125 P126 S179 G180 G182 K183 T184 E185 N242
Binding residue
(residue number reindexed from 1)		N93 P94 S147 G148 G150 K151 T152 E153 N195
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S179 G180 T184 N242 S245 S246 G468 E470
Catalytic site (residue number reindexed from 1) S147 G148 T152 N195 S198 S199 G421 E423
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:5t45, PDBe:5t45, PDBj:5t45
PDBsum5t45
PubMed27815532
UniProtP10587|MYH11_CHICK Myosin-11 (Gene Name=MYH11)

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