Structure of PDB 4e7s Chain A Binding Site BS01

Receptor Information
>4e7s Chain A (length=762) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDGKPVWAPHPTDGFQVGNIVRRGPDSLTIEPLNQKGKTFLALINQVFPA
EEDSKKDVEDNCSLMYLNEATLLHNIKVRYSKDRIYTYVANILIAVNPYF
DIPKIYSSETIKSYQGKSLGTMPPHVFAIADKAFRDMKVLKLSQSIIVSG
ESGAGKTENTKFVLRYLTESYGTGQDIDDRIVEANPLLEAFGNAKTVRNN
NSSRFGKFVEIHFNEKSSVVGGFVSHYLLEKSRICVQGKEERNYHIFYRL
CAGASEDIRERLHLSSPDNFRYLNRGCTRYFANKETDKQILQNRKSPEYL
KAGSLKDPLLDDHGDFIRMCTAMKKIGLDDEEKLDLFRVVAGVLHLGNID
FEEAGSTSGGCNLKNKSTQALEYCAELLGLDQDDLRVSLTTRVMLVIKVP
LKVEQANNARDALAKTVYSHLFDHVVNRVNQCFPFETSSYFIGVLDIAGF
EYFEHNSFEQFCINYCNEKLQQFFNERILKEEQELYQKEGLGVNEVHYVD
NQDCIDLIEARLVGILDILDEENRLPQPSDQHFTSAVHQKHKDHFRLSIP
RKSKLENIRDDEGFIIRHFAGAVCYETTQFVEKNNDALHMSLESLICESR
DKFIRELFESLSFISVGNKFKTQLNLLLDKLRSTGASFIRCIKPNLKMTS
HHFEGAQILSQLQCSGMVSVLDLMQGGFPSRASFHELYNMYKKYMPDKLA
RLDPRLFCKALFKALGLNEIDYKFGLTKVFFRPGKFAEFDQIMKSDPDHL
AELVKRVNHWLI
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 chain4e7s 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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PDB4e7s Processive Steps in the Reverse Direction Require Uncoupling of the Lead Head Lever Arm of Myosin VI.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N98 P99 G154 G156 K157 T158 E159 N200
Binding residue
(residue number reindexed from 1)		N97 P98 G153 G155 K156 T157 E158 N199
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) S152 G153 T157 N199 S202 S203 G449 E451
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:4e7s, PDBe:4e7s, PDBj:4e7s
PDBsum4e7s
PubMed22940248
UniProtF1RQI7

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