Structure of PDB 4pk4 Chain A Binding Site BS01

Receptor Information
>4pk4 Chain A (length=758) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVWAPHPTDGFQVGNIVDIGPDSLTIEPLNQKGKTFLALINQVFPAEED
SKKDVEDNCSLMYLNEATLLHNIKVRYSKDRIYTYVANILIAVNPYFDIP
KIYSSETIKSYQGKSLGTMPPHVFAIADKAFRDMKVLKLSQSIIVSGESG
AGKTENTKFVLRYLTESYGTGQDIDDRIVEANPLLEAFGNAKTVRNNNSS
RFGKFVEIHFNEKSSVVGGFVSHYLLEKSRICVQGKEERNYHIFYRLCAG
ASEDIRERLHLSSPDNFRYLNRGCTRYFANKETDKQILQNRKSPEYLKAG
SLKDPLLDDHGDFIRMCTAMKKIGLDDEEKLDLFRVVAGVLHLGNIDFEE
AGSTSGGCNLKNKSTQALEYCAELLGLDQDDLRVSLTTRVMIKVPLKVEQ
ANNARDALAKTVYSHLFDHVVNRVNQCFPFETSSYFIGVLDIAGFEYFEH
NSFEQFCINYCNEKLQQFFNERILKEEQELYQKEGLGVNEVHYVDNQDCI
DLIEARLVGILDILDEENRLPQPSDQHFTSAVHQKHKDHFRLSIPRKSKL
AIHRNIRDDEGFIIRHFAGAVCYETTQFVEKNNDALHMSLESLICESRDK
FIRELFELSFISVGNKFKTQLNLLLDKLRSTGASFIRCIKPNLKMTSHHF
EGAQILSQLQCSGMVSVLDLMQGGFPSRASFHELYNMYKKYMPDKLARLD
PRLFCKALFKALGLNEIDYKFGLTKVFFRPGKFAEFDQIMKSDPDHLAEL
VKRVNHWL
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 chain4pk4 Chain A Residue 801 [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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PDB4pk4 How actin initiates the motor activity of Myosin.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		N98 P99 S153 G154 G156 K157 T158 E159 F163 N200
Binding residue
(residue number reindexed from 1)		N94 P95 S149 G150 G152 K153 T154 E155 F159 N196
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S153 G154 T158 N200 S203 S204 G459 E461
Catalytic site (residue number reindexed from 1) S149 G150 T154 N196 S199 S200 G444 E446
Enzyme Commision number ?
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:4pk4, PDBe:4pk4, PDBj:4pk4
PDBsum4pk4
PubMed25936506
UniProtF1RQI7

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