Structure of PDB 4cbw Chain A Binding Site BS01

Receptor Information
>4cbw Chain A (length=367) Species: 5823,9823 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQALVIDNGSGNVKAGVAGDDAPRSVFPSIVGRPRHGMGQKDSYVGDEA
QSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRAAPEEHPVLLTEA
PLNPKGNRERMTQIMFESFNVPAMYVAIQAVLSLYSSGRTTGIVLDSGDG
VSHTVPIYEGYALPHAIMRLDLAGRDLTEYLMKILHERGYGFSTSAEKEI
VRDIKEKLCYIALNFDEEMKTSEQSSDIEKSYELPDGNIITVGNERFRCP
EALFQPSFLGKEAAGIHTTTFNSIKKCDVDIRKDLYGNIVLSGGTTMYEG
IGERLTRDITTLAPSTMKIKVVAPPERKYSVWIGGSILSSLSTFQQMWIT
KEEYDESGPSIVHRKCF
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 chain4cbw Chain A Residue 1379 [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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PDB4cbw Structural Differences Explain Diverse Functions of Plasmodium Actins.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		G14 S15 G16 K19 G157 D158 G159 V160 K214 E215 G303 M306 Y307
Binding residue
(residue number reindexed from 1)		G10 S11 G12 K15 G148 D149 G150 V151 K205 E206 G294 M297 Y298
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
External links
PDB RCSB:4cbw, PDBe:4cbw, PDBj:4cbw
PDBsum4cbw
PubMed24743229
UniProtP68137|ACTS_PIG Actin, alpha skeletal muscle (Gene Name=ACTA1);
Q4Z1L3

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