Structure of PDB 2a5x Chain A Binding Site BS02
Receptor Information
>2a5x Chain A (length=342) Species:
9986
(Oryctolagus cuniculus) [
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TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRTLKYPIEHGIITNWDDM
EKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAM
YVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAG
RDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAAS
SSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSI
MKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAP
PERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVHRKC
Ligand information
Ligand ID
ANP
InChI
InChI=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
InChIKey
PVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(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 12.01
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0
c1nc(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
Formula
C10 H17 N6 O12 P3
Name
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBL
CHEMBL1230989
DrugBank
ZINC
ZINC000008660410
PDB chain
2a5x Chain A Residue 378 [
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Receptor-Ligand Complex Structure
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PDB
2a5x
The crystal structure of a cross-linked actin dimer suggests a detailed molecular interface in F-actin
Resolution
2.49 Å
Binding residue
(original residue number in PDB)
G13 S14 G15 K18 G156 D157 G158 V159 R210 K213 E214 G302 M305 Y306 K336
Binding residue
(residue number reindexed from 1)
G9 S10 G11 K14 G124 D125 G126 V127 R178 K181 E182 G270 M273 Y274 K304
Annotation score
3
Enzymatic activity
Enzyme Commision number
3.6.4.-
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0003785
actin monomer binding
GO:0005509
calcium ion binding
GO:0005515
protein binding
GO:0005523
tropomyosin binding
GO:0005524
ATP binding
GO:0016787
hydrolase activity
GO:0019904
protein domain specific binding
GO:0031013
troponin I binding
GO:0031432
titin binding
GO:0032036
myosin heavy chain binding
GO:0042802
identical protein binding
GO:0048306
calcium-dependent protein binding
GO:0140660
cytoskeletal motor activator activity
Biological Process
GO:0010628
positive regulation of gene expression
GO:0030041
actin filament polymerization
GO:0030240
skeletal muscle thin filament assembly
GO:0048741
skeletal muscle fiber development
GO:0051017
actin filament bundle assembly
GO:0090131
mesenchyme migration
Cellular Component
GO:0001725
stress fiber
GO:0005737
cytoplasm
GO:0005856
cytoskeleton
GO:0005865
striated muscle thin filament
GO:0005884
actin filament
GO:0030027
lamellipodium
GO:0030175
filopodium
GO:0031941
filamentous actin
GO:0032432
actin filament bundle
GO:0044297
cell body
GO:0098723
skeletal muscle myofibril
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:2a5x
,
PDBe:2a5x
,
PDBj:2a5x
PDBsum
2a5x
PubMed
16141336
UniProt
P68135
|ACTS_RABIT Actin, alpha skeletal muscle (Gene Name=ACTA1)
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