Structure of PDB 3i5f Chain A Binding Site BS02

Receptor Information
>3i5f Chain A (length=810) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTMDFSDPDMEFLCLTRQKLMEATSIPFDGKKNCWVPDPDFGFVGAEIQS
TKGDEVTVKTDKTQETRVVKKDDIGQRNPPKFEMNMDMANLTFLNEASIL
HNLRSRYESGFIYTYSGLFCIAINPYRRLPIYTQGLVDKYRGKRRAEMPP
HLFSIADNAYQYMLQDRENQSMLITGESGAGKTENTKKVIQYFALVAASL
AEKKGTLEDQIVQCNPVLEAYGNAKTTRNNNSSRFGKFIRIHFGTQGKIA
GADIETYLLEKSRVTYQQSAERNYHIFYQLLSPAFPENIEKILAVPDPGL
YGFINQGTLTVDGIDDEEEMGLTDTAFDVLGFTDEEKLSMYKCTGCILHL
GEMKWKQRGEQAEADGTAEAEKVAFLLGVNAGDLLKCLLKPKIKVGTEYV
TQGRNKDQVTNSIAALAKSLYDRMFNWLVRRVNQTLDTKAKRQFFIGVLD
IAGFEIFDFNSFEQLCINYTNERLQQFFNHHMFVLEQEEYKKEGIVWEFI
DFGLDLQACIELIEKPMGILSILEEECMFPKASDTSFKNKLYDNHLGKNP
MFGKPKPPKAGCAEAHFCLHHYAGSVSYSIAGWLDKNKDPINENVVELLQ
NSKEPIVKMLFTPAFQTISSVHKESLNKLMKNLYSTHPHFVRCIIPNELK
TPGLIDAALVLHQLRCNGVLEGIRICRKGFPNRIIYSEFKQRYSILAPNA
VPSGFADGKVVTDKALSALQLDPNEYRLGNTKVFFKAGVLGMLEDMRDER
LSKIISMFQAHIRGYLMRKAYKKLQDQRIGLTLIQRNVRKWLVLRNWEWW
RLFNKVKPLL
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 chain3i5f Chain A Residue 1002 [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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PDB3i5f Rigor-like structures from muscle myosins reveal key mechanical elements in the transduction pathways of this allosteric motor.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		N124 P125 G179 A180 G181 K182 T183 E184 N242 S246
Binding residue
(residue number reindexed from 1)		N124 P125 G179 A180 G181 K182 T183 E184 N229 S233
Annotation score4
Enzymatic activity
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:3i5f, PDBe:3i5f, PDBj:3i5f
PDBsum3i5f
PubMed17502101
UniProtO44934

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