Structure of PDB 8fdt Chain A Binding Site BS03

Receptor Information

>8fdt Chain A (length=2736) Species: 9606,300852

RWVYLEGIFTGSADIKHLLPVETQRFQLLGKIQKALGEYLERERSSFPRF
YFVGDEDLLEIIGNSKNVAKLQKHFKKMFAGVSSIILNEDNSVVLGISSR
EGEEVMFKTPVSITEHPKINEWLTLVEKEMRVTLAKLLAESVTEVEIFGK
ATSIDPNTYITWIDKYQAQLVVLSAQIAWSENVETALSSMGGGGDAAPLH
SVLSNVEVTLNVLADSVLMEQPPLRRRKLEHLITELVHQRDVTRSLIKSK
IDNAKSFEWLSQMRFYFDPKQTDVLQQLSIQMANAKFNYGFEYLGVQDKL
VQTPLTDRCYLTMTQALEARLGGSPFGPAGTGKTESVKALGHQLGRFVLV
FNCDETFDFQAMGRIFVGLCQVGAWGCFDEFNRLEERMLSAVSQQVQCIQ
EALREHSNPITCELLNKQVKVSPDMAIFITMNPGYAGRSNLPDNLKKLFR
SLAMTKPDRQLIAQVMLYSQGFRTAEVLANKIVPFFKLCDEQLSSQSHYD
FGLRALKSVLVSAGNVKRERIQKIKREIAENLPEQEILIQSVCETMVPKL
VAEDIPLLFSLLSDVFPGVQYHRGEMTALREELKKVCQEMYLTYGDGEEV
GGMWVEKVLQLYQITQINHGLMMVGPSGSGKSMAWRVLLKALERLEGVEG
VAHIIDPKAISKDHLYGTLDPNTREWTDGLFTHVLRKIIDSVRGELQKRQ
WIVFDGDVDPEWVENLNSVLDDNKLLTLPNGERLSLPPNVRIMFEVQDLK
YATLATVSRCGMVWFSEDVLSTDMIFNNFLARLRSIPLSPMLQIQRDAAT
IMQPYFTSNGLVTKALEHAFQLEHIMDLTRLRCLGSLFSMLHQACRNVAQ
YNANHPDFPMQIEQLERYIQRYLVYAILWSLSGDSRLKMRAELGEYIRRI
TTVPLPTAPNIPIIDYEVSISGEWSPWQAKVPQIEVETHKVAAPDVVVPT
LDTVRHEALLYTWLAEHKPLVLCGPPGSGKTMTLFSALRALPDMEVVGLN
FSSATTPELLLKTFDHYCEYRRTPNGVVLAPVQLGKWLVLFCDEINLPDM
DKYGTQRVISFIRQMVEHGGFYRTSDQTWVKLERIQFVGACNPPTDPGRK
PLSHRFLRHVPVVYVDYPGPASLTQIYGTFNRAMLRLIPSLRTYAEPLTA
AMVEFYTMSQERFTQDTQPHYIYSPREMTRWVRGIFEALRPLETLPVEGL
IRIWAHEALRLFQDRLVEDEERRWTDENIDTVALKHFPNIDREKAMSRPI
LYSNWLSKDYIPVDQEELRDYVKARLKVFYEEELDVPLVLFNEVLDHVLR
IDRIFRQPQGHLLLIGVSGAGKTTLSRFVAWMNGLSVYQIKVHRKYTGED
FDEDLRTVLRRSGCKNEKIAFIMDESNVLDSGFLERMNTLLANGEVPGLF
EGDEYATLMTQCKEGAQKEGLMLDSHEELYKWFTSQVIRNLHVVFTMNPS
SEGLKDRAATSPALFNRCVLNWFGDWSTEALYQVGKEFTSKMDLEKPNYI
VPDYMPVVYDKLPQPPSHREAIVNSCVFVHQTLHQANARLAKRGGRTMAI
TPRHYLDFINHYANLFHEKRSELEEQQMHLNVGLRKIKETVDQVEELRRK
VNRSTALLKSLSAERERWEKTSETFKNQMSTIAGDCLLSAAFIAYAGYFD
QQMRQNLFTTWSHHLQQANIQFRTDIARTEYLSNADERLRWQASSLPADD
LCTENAIMLKRFNRYPLIIDPSGQATEFIMNEYKDRKITRTSFLDDAFRK
NLESALRFGNPLLVQDVESYDPVLNPVLNREVRRTGGRVLITLGDQDIDL
SPSFVIFLSTRDPTVEFPPDLCSRVTFVNFTVTRSSLQSQCLNEVLKAER
PDVDEKRSDLLKLQGEFQLRLRQLEKSLLQALNEVKGRILDDDTIITTLE
NLKREAAEVTRKVEETDIVMQEVETVSQQYLPLSTACSSIYFTMESLKQI
HFLYQYSLQFFLDIYHNVLYENPNLKGVTDHTQRLSIITKDLFQVAFNRV
ARGMLHQDHITFAMLLARIKLKGTVGEPTYDAEFQHFLRGNEIVLSAGST
PRIQGLTVEQAEAVVRLSCLPAFKDLIAKVQADEQFGIWLDSSSPEQTVP
YLWSEETPATPIGQAIHRLLLIQAFRPDRLLAMAHMFVSTNLGESFMSIM
EQPLDLTHIVGTEVKPNTPVLMCSVPGYDASGHVEDLAAEQNTQITSIAI
GSAEGFNQADKAINTAVKSGRWVMLKNVHLAPGWLMQLEKKLHSLQPHAC
FRLFLTMEINPKVPVNLLRAGRIFVFEPPPGVKANMLRTFSSIPVSRICK
SPNERARLYFLLAWFHAIIQERLRYAPLGWSKKYEFGESDLRSACDTVDT
WLDDTAKGRQNISPDKIPWSALKTLMAQSIYGGRVDNEFDQRLLNTFLER
LFTTRSFDSEFKLACKVDGHKDIQMPDGIRREEFVQWVELLPDTQTPSWL
GLPNNAERVLLTTQGVDMISKMLKMQAWMRTLHTTASNWLHLIPQTLSHL
KRTVENIKDPLFRFFEREVKMGAKLLQDVRQDLADVVQVCEGKKKQTNYL
RTLINELVKGILPRSWSHYTVPAGMTVIQWVSDFSERIKQLQNISLAAAS
GGAKELKNIHVCLGGLFVPEAYITATRQYVAQANSWSLEELCLEVNVTFG
VTGLKLQGATCNNNKLSLSNAISTALPLTQLRWVKQTNTEKKASVVTLPV
YLNFTRADLIFTVDFEIATKEDPRSFYERGVAVLCT

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: 8fdt Chain A Residue 3203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fdt Microtubule-binding-induced allostery triggers LIS1 dissociation from dynein prior to cargo transport.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): V1452 P1453 L1454 V1455 S1484 G1485 A1486 G1487 K1488 T1489 T1490 W1642 L1722
• Binding residue (residue number reindexed from 1): V1286 P1287 L1288 V1289 S1318 G1319 A1320 G1321 K1322 T1323 T1324 W1476 L1556
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 6.1.1.11: serine--tRNA ligase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide 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

Cellular Component

• GO:0030286 dynein complex

External links

• PDB: RCSB:8fdt, PDBe:8fdt, PDBj:8fdt
• PDBsum: 8fdt
• PubMed: 37322240
• UniProt: Q14204|DYHC1_HUMAN Cytoplasmic dynein 1 heavy chain 1 (Gene Name=DYNC1H1);
  Q5SJX7