Structure of PDB 8gsw Chain A Binding Site BS01

Receptor Information
>8gsw Chain A (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQKDSYVGDEAQSKR
GILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEGPLNP
KANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHN
VPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDI
KEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLF
QPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVLSGGTTMYPGIADR
MQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEY
DEAGPSIVHRKCF
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8gsw Chain A Residue 401 [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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PDB8gsw Mutagenic analysis of actin reveals the mechanism of His161 flipping that triggers ATP hydrolysis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 L16 K18 G156 D157 G158 G182 R210 K213 E214 G301 G302 M305 Y306 K336
Binding residue
(residue number reindexed from 1)		G9 S10 G11 L12 K14 G144 D145 G146 G170 R198 K201 E202 G289 G290 M293 Y294 K324
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0000146 microfilament motor activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0017022 myosin binding
Biological Process
GO:0007015 actin filament organization
GO:0010628 positive regulation of gene expression
GO:0030048 actin filament-based movement
GO:0030240 skeletal muscle thin filament assembly
GO:0031032 actomyosin structure organization
GO:0033275 actin-myosin filament sliding
GO:0043066 negative regulation of apoptotic process
GO:0055003 cardiac myofibril assembly
GO:0055008 cardiac muscle tissue morphogenesis
GO:0060047 heart contraction
GO:0070252 actin-mediated cell contraction
GO:0090131 mesenchyme migration
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005884 actin filament
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0030017 sarcomere
GO:0030027 lamellipodium
GO:0030175 filopodium
GO:0031674 I band
GO:0044297 cell body
GO:0045202 synapse
GO:0070062 extracellular exosome
GO:0072562 blood microparticle
GO:0098978 glutamatergic synapse

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gsw, PDBe:8gsw, PDBj:8gsw
PDBsum8gsw
PubMed37009486
UniProtP68032|ACTC_HUMAN Actin, alpha cardiac muscle 1 (Gene Name=ACTC1)

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