Structure of PDB 5m05 Chain A Binding Site BS01

Receptor Information
>5m05 Chain A (length=707) 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
FTRSILTPRIKVGAAVVEKAQTKEQADFAIEALAKAKFERLFRWILTRVN
KALDKTKRQGASFLGILDIAGFEIFEINSFEQLCINYTNEKLQQLFNHTM
FILEQEEYQREGIEWNFIDFGLDLQPCIELIERPTNPPGVLALLDEECWF
PKATDTSFVEKLIQEQGNHAKFQKSDKTEFCILHYAGKVTYNASAWLTKN
MDPLNDNVTSLLNQSSDKFVADLWKDRTVGQLYKEQLTKLMTTLRNTNPN
FVRCIIPNHEKRAGKLDAHLVLEQLRCNGVLEGIRICRQGFPNRIVFQEF
RQRYEILAANAIPKGFMDGKQACILMIKALELDPNLYRIGQSKIFFRTGV
LAHLEEE
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 chain5m05 Chain A Residue 901 [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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PDB5m05 Highly selective inhibition of myosin motors provides the basis of potential therapeutic application.
Resolution2.675 Å
Binding residue
(original residue number in PDB)		A90 S117 G118 L119 M497 G709 V710 E712 G713 I714 C717
Binding residue
(residue number reindexed from 1)		A58 S85 G86 L87 M450 G629 V630 E632 G633 I634 C637
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

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5m05, PDBe:5m05, PDBj:5m05
PDBsum5m05
PubMed27815532
UniProtP10587|MYH11_CHICK Myosin-11 (Gene Name=MYH11)

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