Structure of PDB 5nug Chain B Binding Site BS01

Receptor Information

>5nug Chain B (length=2920) Species: 9606 (Homo sapiens)

AIVKDVLLVAQGEMALEEFLKQIREVWNTYELDLVNYQNKCRLIRGWDDL
FNKVKEHINSVSAMKLSPYYKVFEEDALSWEDKLNRIMALFDVWIDVQRR
WVYLEGIFTGSADIKHLLPVETQRFQSISTEFLALMKKVSKSPLVMDVLN
IQGVQRSLERLADLLGKIQKALGEYLERERSSFPRFYFVGDEDLLEIIGN
SKNVAKLQKHFKKMFAGVSSIILNEDNSVVLGISSREGEEVMFKTPVSIT
EHPKINEWLTLVEKEMRVTLAKLLAESVTEVEIFGKATSIDPNTYITWID
KYQAQLVVLSAQIAWSENVETALSSAAPLHSVLSNVEVTLNVLADSVLME
QPPLRRRKLEHLITELVHQRDVTRSLIKSKIDNAKSFEWLSQMRFYFDPK
QTDVLQQLSIQMANAKFNYGFEYLGVQDKLVQTPLTDRCYLTMTQALEAR
LGGSPFGPAGTGKTESVKALGHQLGRFVLVFNCDETFDFQAMGRIFVGLC
QVGAWGCFDEFNRLEERMLSAVSQQVQCIQEALREHSNPITCELLNKQVK
VSPDMAIFITMNPGYAGRSNLPDNLKKLFRSLAMTKPDRQLIAQVMLYSQ
GFRTAEVLANKIVPFFKLCDEQLSSQSHYDFGLRALKSVLVSAGNVKRER
IQKIKREAENLPEQEILIQSVCETMVPKLVAEDIPLLFSLLSDVFPGVQY
HRGEMTALREELKKVCQEMYLTYGDGEEVGGMWVEKVLQLYQITQINHGL
MMVGPSGSGKSMAWRVLLKALERLEGVEGVAHIIDPKAISKDHLYGTLDP
NTREWTDGLFTHVLRKIIDSVRGELQKRQWIVFDGDVDPEWVENLNSVLD
DNKLLTLPNGERLSLPPNVRIMFEVQDLKYATLATVSRCGMVWFSEDVLS
TDMIFNNFLARLRSIPLDEASPMLQIQRDAATIMQPYFTSNGLVTKALEH
AFQLEHIMDLTRLRCLGSLFSMLHQACRNVAQYNANHPDFPMQIEQLERY
IQRYLVYAILWSLSGDSRLKMRAELGEYIRRITTVPLPTAPNIPIIDYEV
SISGEWSPWQAKVPQIEVETHKVAAPDVVVPTLDTVRHEALLYTWLAEHK
PLVLCGPPGSGKTMTLFSALRALPDMEVVGLNFSSATTPELLLKTFDHYC
EYRRTPNGVVLAPVQLGKWLVLFCDEINLPDMDKYGTQRVISFIRQMVEH
GGFYRTSDQTWVKLERIQFVGACNPPTDPGRKPLSHRFLRHVPVVYVDYP
GPASLTQIYGTFNRAMLRLIPSLRTYAEPLTAAMVEFYTMSQERFTQDTQ
PHYIYSPREMTRWVRGIFEALRPLETLPVEGLIRIWAHEALRLFQDRLVE
DEERRWTDENIDTVALKHFPNIDREKAMSRPILYSNWLSKDYIPVDQEEL
RDYVKARLKVFYEEELDVPLVLFNEVLDHVLRIDRIFRQPQGHLLLIGVS
GAGKTTLSRFVAWMNGLSVYQIKVHRKYTGEDFDEDLRTVLRRSGCKNEK
IAFIMDESNVLDSGFLERMNTLLANGEVPGLFEGDEYATLMTQCKEGAQK
EGLMLDSHEELYKWFTSQVIRNLHVVFTMNPSSEGLKDRAATSPALFNRC
VLNWFGDWSTEALYQVGKEFTSKMDLEKPNYIVPDYMPVVYDKLPQPPSH
REAIVNSCVFVHQTLHQANARLAKRGGRTMAITPRHYLDFINHYANLFHE
KRSELEEQQMHLNVGLRKIKETVDQVEELRRDLRIKSQELEVKNAAANDK
LKKMVKDQQEAEKKQMIRDLEASIARYKEEYAVLISEAQAIKADLAAVEA
KVNRSTALLKSLSAERERWEKTSETFKNQMSTIAGDCLLSAAFIAYAGYF
DQQMRQNLFTTWSHHLQQANIQFRTDIARTEYLSNADERLRWQASSLPAD
DLCTENAIMLKRFNRYPLIIDPSGQATEFIMNEYKDRKITRTSFLDDAFR
KNLESALRFGNPLLVQDVESYDPVLNPVLNREVRRTGGRVLITLGDQDID
LSPSFVIFLSTRDPTVEFPPDLCSRVTFVNFTVTRSSLQSQCLNEVLKAE
RPDVDEKRSDLLKLQGEFQLRLRQLEKSLLQALNEVKGRILDDDTIITTL
ENLKREAAEVTRKVEETDIVMQEVETVSQQYLPLSTACSSIYFTMESLKQ
IHFLYQYSLQFFLDIYHNVLYENPNLVTDHTQRLSIITKDLFQVAFNRVA
RGMLHQDHITFAMLLARIKLKGTGEPTYDAEFQHFLRGNEIVLSAGSTPR
IQGLTVEQAEAVVRLSCLPAFKDLIAKVQADEQFGIWLDSSSPEQTVPYL
WTPATPIGQAIHRLLLIQAFRPDRLLAMAHMFVSTNLGESFMSIMEQPLD
LTHIVGTEVKPNTPVLMCSVPGYDASGHVEDLAAEQNTQITSIAIGSAEG
FNQADKAINTAVKSGRWVMLKNVHLAPGWLMQLEKKLHSLQPHACFRLFL
TMEINPKVPVNLLRAGRIFVFEPPPGVKANMLRTFSSIPVSRICKSPNER
ARLYFLLAWFHAIIQERLRYAPLGWSKKYEFGESDLRSACDTVDTWLDDT
AKGRQNISPDKIPWSALKTLMAQSIYGGRVDNEFDQRLLNTFLERLFTTR
SFDSEFKLACKVDGHKDIQMPDGIRREEFVQWVELLPDTQTPSWLGLPNN
AERVLLTTQGVDMISKMLKMQMLETLHTTASNWLHLIPQTLSHLKRTENI
KDPLFRFFEREVKMGAKLLQDVRQDLADVVQVCEGKKKQTNYLRTLINEL
VKGILPRSWSHYTVPAGMTVIQWVSDFSERIKQLQNISLAAASKELKNIH
VCLGGLFVPEAYITATRQYVAQANSWSLEELCLEVNVSFGVTGLKLQGAT
CNNNKLSLSNAISTALPLTQLRWVKQSVVTLPVYLNFTRADLIFTVDFEI
ATKEDPRSFYERGVAVLCTE

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/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)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 5nug Chain B Residue 4801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nug Cryo-EM Reveals How Human Cytoplasmic Dynein Is Auto-inhibited and Activated.
• Resolution: 3.8 Å
• Binding residue (original residue number in PDB): L1879 G1911 T1913 E1914 I2049 L2090 R2091 R2358
• Binding residue (residue number reindexed from 1): L430 G462 T464 E465 I592 L633 R634 R888
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0005515 protein binding
• GO:0005524 ATP binding
• GO:0008569 minus-end-directed microtubule motor activity
• 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:0007052 mitotic spindle organization
• GO:0007097 nuclear migration
• GO:0008090 retrograde axonal transport
• GO:0031122 cytoplasmic microtubule organization
• GO:0032388 positive regulation of intracellular transport
• GO:0033962 P-body assembly
• GO:0034063 stress granule assembly
• GO:0051293 establishment of spindle localization
• GO:0051301 cell division
• GO:0060236 regulation of mitotic spindle organization
• GO:0090235 regulation of metaphase plate congression
• GO:0120162 positive regulation of cold-induced thermogenesis
• GO:1905832 positive regulation of spindle assembly

Cellular Component

• GO:0005576 extracellular region
• GO:0005737 cytoplasm
• GO:0005813 centrosome
• GO:0005829 cytosol
• GO:0005856 cytoskeleton
• GO:0005868 cytoplasmic dynein complex
• GO:0005874 microtubule
• GO:0005881 cytoplasmic microtubule
• GO:0005938 cell cortex
• GO:0016020 membrane
• GO:0030175 filopodium
• GO:0030286 dynein complex
• GO:0035578 azurophil granule lumen
• GO:0070062 extracellular exosome
• GO:1904115 axon cytoplasm

External links

• PDB: RCSB:5nug, PDBe:5nug, PDBj:5nug
• PDBsum: 5nug
• PubMed: 28602352
• UniProt: Q14204|DYHC1_HUMAN Cytoplasmic dynein 1 heavy chain 1 (Gene Name=DYNC1H1)