Structure of PDB 7mi6 Chain A Binding Site BS02

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 4202 [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)		M2732 V2733 A2761 R2763 T2764 G2765 K2766 T2767 I2768 W2920 I2993 R3512
Binding residue
(residue number reindexed from 1)		M1368 V1369 A1397 R1399 T1400 G1401 K1402 T1403 I1404 W1556 I1629 R1866
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
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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