Structure of PDB 7mi3 Chain A Binding Site BS01

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 IDZG7
InChIInChI=1S/C22H14BrClN4O2/c23-14-2-1-3-16(10-14)30-18-12-26-20-17(11-25)19(27-28(20)21(18)29)22(8-9-22)13-4-6-15(24)7-5-13/h1-7,10,12,29H,8-9H2
InChIKeyHDYWNCYXIMKORK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C1(CC1)c1nn2c(O)c(cnc2c1C#N)Oc1cccc(Br)c1
CACTVS 3.385Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N
FormulaC22 H14 Br Cl N4 O2
Name(8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7mi3 Chain A Residue 4201 [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)		V2730 M2732 V2733 A2761 R2763 T2764 G2765 K2766 T2767 I2768 W2920 I2993 R3512
Binding residue
(residue number reindexed from 1)		V700 M702 V703 A731 R733 T734 G735 K736 T737 I738 W890 I963 R1181
Annotation score1
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

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Molecular Function
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Biological Process
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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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