Structure of PDB 7mi3 Chain A Binding Site BS03

Receptor Information
>7mi3 Chain A (length=1192) Species: 10665,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKAIVQCLKDAGQRSGFSMSEEFLKKCMQFYYMQKTQQALILVGKAGCGK
TATWKTVIDAMAIFDGHANVVYVIDTKVLTKESLYGSMLKATLEWRDGLF
TSILRRVNDDITGTFKNSRIWVVFDSDLDPEYVEAMNSVLDDNKILTLPN
GERLPIPPNFRILFETDNLDHTTPATITRCGLLWFSTDVCSISSKIDHLL
NKSYEALDNKLSMFELDKLKDLISDSFDMASLTNIFTCSNDLVHILGVRT
FNKLETAVQLAVHLISSYRQWFQNLDDKSLKDVITLLIKRSLLYALAGDS
TGESQRAFIQTINTYFGHDSQELSDYSTIVIANDKLSFSSFCSEIPSVSL
EAHEVMRPDIVIPTIDTIKHEKIFYDLLNSKRGIILCGPPGSGKTMIMNN
ALRNSSLYDVVGINFSKDTTTEHILSALHRHTNYVTTSKGLTLLPKSDIK
NLVLFCDEINLPKLDKYGSQNVVLFLRQLMEKQGFWKTPENKWVTIERIH
IVGACNPPTDPGRIPMSERFTRHAAILYLGYPSGKSLSQIYEIYYKAIFK
LVPEFRSYTEPFARASVHLYNECKARYSTGLQSHYLFSPRELTRLVRGVY
TAINTGPRQTLRSLIRLWAYEAWRIFADRLVGVKEKNSFEQLLYETVDKY
LPNQDLGNISSTSLLFSGLLSLDFKEVNKTDLVNFIEERFKTFCDEELEV
PMVIHESMVDHILRIDRALKQVQGHMMLIGASRTGKTILTRFVAWLNGLK
IVQPKIHRHSNLSDFDMILKKAISDCSLKESRTCLIIDESNILETAFLER
MNTLLANADIPDLFQGEEYDKLLNNLRNKTRSLGLLLDTEQELYDWFVGE
IAKNLHVVFTICDPTNNKSSAMISSPALFNRCIINWMGDWDTKTMSQVAN
NMVDVIPMEFTDFIVPEVNKELVFTEPIQTIRDAVVNILIHFDRNFYQKM
KVGVNPRSPGYFIDGLRALVKLVTAKYQDLQFSKTSQELIGNCIISSIYE
TYFGHLNERERADMLVILKRLLGKFAVKYDVNYRFIDYLVTLDEKMKWLE
CGLDKNDYFLENMSIVMNSQDAVPFLLDPSSHMITVISNYYGNKTVLLSF
LEEGFVKRLENAIRFGSVVIIQDGEFFDPIISRLISREFNHAGNRVTVEI
GDHEVDVSGDFKLFIHSCDPSGDIPIFLRSRVRLVHFVTNKE
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7mi3 Chain A Residue 4203 [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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PDB7mi3 Targeting allostery in the Dynein motor domain with small molecule inhibitors.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F2047 S2048 G2077 C2078 G2079 K2080 T2081 C2220 H2228 R2549 R2552
Binding residue
(residue number reindexed from 1)		F17 S18 G47 C48 G49 K50 T51 C190 H198 R519 R522
Annotation score5
Enzymatic activity
Enzyme Commision number ?
3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0005524 ATP binding
GO:0008569 minus-end-directed microtubule motor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016887 ATP hydrolysis activity
GO:0045505 dynein intermediate chain binding
GO:0051959 dynein light intermediate chain binding
Biological Process
GO:0007018 microtubule-based movement
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0030286 dynein complex
GO:0030430 host cell cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7mi3, PDBe:7mi3, PDBj:7mi3
PDBsum7mi3
PubMed34015309
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P36022|DYHC_YEAST Dynein heavy chain, cytoplasmic (Gene Name=DYN1)

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