Structure of PDB 5t45 Chain A Binding Site BS01

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 ID52E
InChIInChI=1S/C24H26ClFN4O5/c1-30(23(33)28-12-17-7-4-8-20(26)22(17)25)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)/t18-,19+/m0/s1
InChIKeyHLEXQOJKMXKUKE-RBUKOAKNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN([CH](COC(=O)Nc1cc2ccccc2cn1)C[CH](O)CO)C(=O)NCc3cccc(F)c3Cl
OpenEye OEToolkits 1.9.2CN(C(CC(CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F
OpenEye OEToolkits 1.9.2CN([C@@H](C[C@H](CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F
ACDLabs 12.01N(C(N(C(CC(CO)O)COC(Nc1ncc2c(c1)cccc2)=O)C)=O)Cc3c(c(ccc3)F)Cl
CACTVS 3.385CN([C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl
FormulaC24 H26 Cl F N4 O5
Name4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol
ChEMBL
DrugBank
ZINCZINC000113319118
PDB chain5t45 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		M89 L95 S117 L119 F493 M497 E501 G709 V710 E712 G713 I714 C717 P722
Binding residue
(residue number reindexed from 1)		M57 L63 S85 L87 F446 M450 E454 G630 V631 E633 G634 I635 C638 P643
Annotation score1
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

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Molecular Function
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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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