Structure of PDB 7mi6 Chain A Binding Site BS01

Receptor Information
>7mi6 Chain A (length=2419) Species: 10665,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVIEKSLNRIKKFWKEAQYEVIEHSSGLKLVREWDVLEQACKEDLEELVS
MKASNYYKIFEQDCLDLESKLTKLSEIQVNWVEVQFYWLDLYGILGENLD
IQNFLPLETSKFKSLTSEYKMITTRAFQLDTTIEVIHIPNFDTTLKLTID
SLKMIKSSLSTFLERQRRQFPRFYFLGNDDLLKIIGSGKHHDQVSKFMKK
MFGSIESIIFLEDFITGVRSVEGEVLNLNEKIELKDSIQAQEWLNILDTE
IKLSVFTQFRDCLGQLKDGTDIEVVVSKYIFQAILLSAQVMWTELVEKCL
QTNQFSKYWKEVDMKIKGLLDKLNKSSDNVKKKIEALLVEYLHFNNVIGQ
LKNCSTKEEARLLWAKVQKFYQKNDTLDDLNSVFISQSGYLLQYKFEYIG
IPERLIYTPLLLIGFATLTDSLHQKYGGCFFGPAGTGKTETVKAFGQNLG
RVVVVFNCDDSFDYQVLSRLLVGITQIGAWGCFDQFNRLDEKVLSAVSAN
IQQIQNGLQVGKSHITLLEEETPLSPHTAVFITLNPGYNGRSELPENLKK
SFREFSMKSPQSGTIAEMILQIMGFEDSKSLASKIVHFLELLSSKCSSMN
HYHFGLRTLKGVLRNCSPLISEFGEGEKTVVESLKRVILPSLGDTDELVF
KDELSKIFDSAGTPLNSKAIVQCLKDAGQRSGFSMSEEFLKKCMQFYYMQ
KTQQALILVGKAGCGKTATWKTVIDAMAIFDGHANVVYVIDTKVLTKESL
YGSMLKATLEWRDGLFTSILRRVNDDITGTFKNSRIWVVFDSDLDPEYVE
AMNSVLDDNKILTLPNGERLPIPPNFRILFETDNLDHTTPATITRCGLLW
FSTDVCSISSKIDHLLNKSYEALDNKLSMFELDKLKDLISDSFDMASLTN
IFTCSNDLVHILGVRTFNKLETAVQLAVHLISSYRQWFQNLDDKSLKDVI
TLLIKRSLLYALAGDSTGESQRAFIQTINTYFGHDSQELSDYSTIVIAND
KLSFSSFCSEIPSVSLEAHEVMRPDIVIPTIDTIKHEKIFYDLLNSKRGI
ILCGPPGSGKTMIMNNALRNSSLYDVVGINFSKDTTTEHILSALHRHTNY
VTTSKGLTLLPKSDIKNLVLFCDEINLPKLDKYGSQNVVLFLRQLMEKQG
FWKTPENKWVTIERIHIVGACNPPTDPGRIPMSERFTRHAAILYLGYPSG
KSLSQIYEIYYKAIFKLVPEFRSYTEPFARASVHLYNECKARYSTGLQSH
YLFSPRELTRLVRGVYTAINTGPRQTLRSLIRLWAYEAWRIFADRLVGVK
EKNSFEQLLYETVDKYLPNQDLGNISSTSLLFSGLLSLDFKEVNKTDLVN
FIEERFKTFCDEELEVPMVIHESMVDHILRIDRALKQVQGHMMLIGASRT
GKTILTRFVAWLNGLKIVQPKIHRHSNLSDFDMILKKAISDCSLKESRTC
LIIDESNILETAFLERMNTLLANADIPDLFQGEEYDKLLNNLRNKTRSLG
LLLDTEQELYDWFVGEIAKNLHVVFTICDPTNNKSSAMISSPALFNRCII
NWMGDWDTKTMSQVANNMVDVIPMEFTDFIVPEVNKELVFTEPIQTIRDA
VVNILIHFDRNFYQKMKVGVNPRSPGYFIDGLRALVKLVTAKYQDLQENQ
RFVNVGLERWLNTTKQFSKTSQELIGNCIISSIYETYFGHLNERERADML
VILKRLLGKFAVKYDVNYRFIDYLVTLDEKMKWLECGLDKNDYFLENMSI
VMNSQDAVPFLLDPSSHMITVISNYYGNKTVLLSFLEEGFVKRLENAIRF
GSVVIIQDGEFFDPIISRLISREFNHAGNRVTVEIGDHEVDVSGDFKLFI
HSCDPSGDIPIFLRSRVRLVHFVTNKESIETRIFDITLTEENAEMQRKRE
DLIKLNTEYKLKLKNLEKRLLETLNNLKKEAMNIEKKLSESEEFFPQFDN
LVEEYSIIGKHSVKIFSMLEKFGQFHWFYGISIGQFLSCFKRVFITRVDE
ILWLLYQEVYCQFSTALDKKFKMIMAMTMFCLYKFDIESEQYKEAVLTMI
GVLSESSDGVPKLTVDTNDDLRYLWDYVTTKSYISALNWFKNEFFVDEWN
IADVVANSENNYFTMASERDVDGTFKLIELAKASKESLKIIPLGSIENLN
YAQEEISKSKIEGGWILLQNIQMSLSWVKTYLHKHVEETKAAEEHEKFKM
FMTCHLTGDKLPAPLLQRTDRVVYEDIPGILDTVKDLWGSQFFTGKISGV
WSVYCTFLLSWFHALITARTRLVPHGFSKKYYFNDCDFQFASVYLENVLA
TNSTNNIPWAQVRDHIATIVYGGKIDEEKDLEVVAKLCAHVFCGSDNLQI
VPGVRIPQPLLQQSEEEERARLTAILSNTIEPADSLSSWLQLPRESILDY
ERLQAKEVASSTEQLLQEM
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 chain7mi6 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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PDB7mi6 Targeting allostery in the Dynein motor domain with small molecule inhibitors.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		V2391 I2392 P2420 G2421 S2422 G2423 K2424 T2425 M2426 I2570 Y2571 R2620 T2623
Binding residue
(residue number reindexed from 1)		V1027 I1028 P1056 G1057 S1058 G1059 K1060 T1061 M1062 I1206 Y1207 R1256 T1259
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7mi6, PDBe:7mi6, PDBj:7mi6
PDBsum7mi6
PubMed34015309
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P36022|DYHC_YEAST Dynein heavy chain, cytoplasmic (Gene Name=DYN1)

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