Structure of PDB 1br1 Chain E Binding Site BS03

Receptor Information
>1br1 Chain E (length=787) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQKPLSDDEKFLFVDKNFVNNPLAQADWSAKKLVWVPSEKHGFEAASIKE
EKGDEVTVELQENGKKVTLSKDDIQKMNPPKFSKVEDMAELTCLNEASVL
HNLRERYFSGLIYTYSGLFCVVINPYKQLPIYSEKIIDMYKGKKRHEMPP
HIYAIADTAYRSMLQDREDQSILCTGESGAGKTENTKKVIQYLAVVASSH
KGKQGPSFSYGELEKQLLQANPILEAFGNAKTVKNDNSSRFGKFIRINFD
VTGYIVGANIETYLLEKSRAIRQAKDERTFHIFYYLIAGASEQMRNDLLL
EGFNNYTFLSNGHVPIPAQQDDEMFQETLEAMTIMGFTEEEQTSILRVVS
SVLQLGNIVFKKERNTDQASMPDNTAAQKVCHLMGINVTDFTRSILTPRI
KVGRDVVQKAQTKEQADFAIEALAKAKFERLFRWILTRVNKALDASFLGI
LDIAGFEIFEINSFEQLCINYTNEKLQQLFNHTMFILEQEEYQREGIEWN
FIDFGLDLQPCIELIERPTNPPGVLALLDEECWFPKATDTSFVEKLIQEQ
GNHAKFQKSKQLKDKTEFCILHYAGKVTYNASAWLTKNMDPLNDNVTSLL
NQSSDKFVADLWKDVDRIVGLFRTVGQLYKEQLTKLMTTLRNTNPNFVRC
IIPNHEKRAGKLDAHLVLEQLRCNGVLEGIRICRQGFPNRIVFQEFRQRY
EILAANAIPKGFMDGKQACILMIKALELDPNLYRIGQSKIFFRTGVLAHL
EEERDLKITDVIIAFQAQCRGYLARKAFAKRQQQLGS
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 chain1br1 Chain E Residue 998 [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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PDB1br1 Crystal structure of a vertebrate smooth muscle myosin motor domain and its complex with the essential light chain: visualization of the pre-power stroke state.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		N125 P126 Y127 G180 G182 K183 T184 E185
Binding residue
(residue number reindexed from 1)		N124 P125 Y126 G179 G181 K182 T183 E184
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) S178 G179 T183 N235 S238 S239 G455 E457
Enzyme Commision number 3.6.1.32: Transferred entry: 5.6.1.8.
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:1br1, PDBe:1br1, PDBj:1br1
PDBsum1br1
PubMed9741621
UniProtP10587|MYH11_CHICK Myosin-11 (Gene Name=MYH11)

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