Structure of PDB 5i4e Chain A Binding Site BS01

Receptor Information
>5i4e Chain A (length=959) Species: 9606,44689 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWTARRLVWVPSELHGFEAAALRDEGEEEAEVELAESGRRLRLPRDQIQR
MNPPKFSKAEDMAELTCLNEASVLHNLRERYYSGLIYTYSGLFCVVINPY
KQLPIYTEAIVEMYRGKKRHEVPPHVYAVTEGAYRSMLQDREDQSILCTG
ESGAGKTENTKKVIQYLAHVASSPKGRKEPGVPGELERQLLQANPILEAF
GNAKTVKNDNSSRFGKFIRINFDVAGYIVGANIETYLLEKSRAIRQAKDE
CSFHIFYQLLGGAGEQLKADLLLEPCSHYRFLTNGPSSSPGQERELFQET
LESLRVLGFSHEEIISMLRMVSAVLQFGNIALKRERNTDQATMPDNTAAQ
KLCRLLGLGVTDFSRALLTPRIKVGRDYVQKAQTKEQADFALEALAKATY
ERLFRWLVLRLNRALDRSPRQGASFLGILDIAGFEIFQLNSFEQLCINYT
NEKLQQLFNHTMFVLEQEEYQREGIPWTFLDFGLDLQPCIDLIERPANPP
GLLALLDEECWFPKATDKSFVEKVAQEQGGHPKFQRPRHLRDQADFSVLH
YAGKVDYKANEWLMKNMDPLNDNVAALLHQSTDRLTAEIWKDVEGIVGLR
RGMFRTVGQLYKESLSRLMATLSNTNPSFVRCIVPNHEKRAGKLEPRLVL
DQLRCNGVLEGIRICRQGFPNRILFQEFRQRYEILTPNAIPKGFMDGKQA
CEKMIQALELDPNLYRVGQSKIFFRAGVLAQLEEERASEQTKSDYLKRAN
ELVQWINDKQASLESRDFGDSIESVQSFMNAHKEYKKTEKPPKGQEVSEL
EAIYNSLQTKLREPFVAPAGLTPNEIDSTWSALEKAEQEHAEALRIELKR
QKKIAVLLQKYNRILKKLENWATTKSVYLGSNETGDSITAVQAKLKNLEA
FDGECQSLEGQSNSDLLSILAQLTELNYNGVPELTERKDTFFAQQWTGVK
SSAETYKNT
Ligand information
Ligand IDAOV
InChIInChI=1S/C10H15N5O10P2.3H2O.O.V/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);3*1H2;;/q;;;;;+4/p-4/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeySWCHWRVRYDCWAN-AZGWGOJFSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)(O)O)O)O)N
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)O)O)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)[CH]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H17 N5 O14 P2 V
NameADP ORTHOVANADATE
ChEMBL
DrugBank
ZINC
PDB chain5i4e Chain A Residue 1500 [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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PDB5i4e Mechanistic insights into the active site and allosteric communication pathways in human nonmuscle myosin-2C.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N146 P147 S200 G201 G203 K204 T205 E206 N256 S259 S260 G481
Binding residue
(residue number reindexed from 1)		N98 P99 S152 G153 G155 K156 T157 E158 N208 S211 S212 G433
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S200 G201 T205 N256 S259 S260 G481 E483
Catalytic site (residue number reindexed from 1) S152 G153 T157 N208 S211 S212 G433 E435
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:5i4e, PDBe:5i4e, PDBj:5i4e
PDBsum5i4e
PubMed29256864
UniProtP05095;
Q7Z406

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