Structure of PDB 1mdu Chain B Binding Site BS01

Receptor Information
>1mdu Chain B (length=361) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRGQKDSYVGDEAQSKR
GILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNP
KANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHN
VPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDI
KEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLF
QPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADR
MQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEY
DEAGPSIVHRK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1mdu Chain B Residue 400 [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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PDB1mdu Structure of an F-actin trimer disrupted by gelsolin and implications for the mechanism of severing
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G15 S16 G17 L18 K20 G158 D159 G160 R212 K215 E216 G304 T305 M307 Y308 K338
Binding residue
(residue number reindexed from 1)		G9 S10 G11 L12 K14 G144 D145 G146 R198 K201 E202 G290 T291 M293 Y294 K324
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0030240 skeletal muscle thin filament assembly
GO:0048741 skeletal muscle fiber development
Cellular Component
GO:0001725 stress fiber
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005865 striated muscle thin filament
GO:0005884 actin filament

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mdu, PDBe:1mdu, PDBj:1mdu
PDBsum1mdu
PubMed12356759
UniProtP68139|ACTS_CHICK Actin, alpha skeletal muscle (Gene Name=ACTA1)

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