Structure of PDB 6skz Chain A Binding Site BS01

Receptor Information

>6skz Chain A (length=2638) Species: 759272 (Thermochaetoides thermophila DSM 1495)

FKEIESHLVSATARKDAVEALIAYFAYHRLFEALFRCTLIEKEAYAAAAA
RLERCPEALRLAVRHGVTTIRRKTARAIIDHIVQVLPPLLAGYVKVLYEF
LDNPASAENIAALSGEGWEVCVDFCIDVLSRFGTHVAVDVLSCLYMLCIA
HNAPIQRKADRLPHVVIQLLQLRQMKIGELQKMAFATFNIVFQRMQAEDV
ALCKTLVKQVVPLLSHWWQPMLNSIRDEMLKTLYGTRLYIQALLREESFP
QDVEELLDTLWCDYSRREERARLQLDDITFTNMLLPPDHPRTGIFSLRPH
HTAGEQNWALLENLAILEAAYSKHNRVHQKLHSLDPAVRLSALQLIPFLT
RHKKPSLEDVAETLEDLSKHVTAKQAIVASWAMLACSSLAIHEVSRHPSL
SSSWKQLWQLAVRSLSLPPISRASCVLLNSILKANLIPRHELADDINQIV
TTADISGPAILVDASLGLMLNLLRFRNNMFPNASQATSNHIIRWVFVRWS
PAELTYASLHGTHATPYDLVNLLRACYGISPLVMAQPLRLFNGPIVLHWK
EQAEMEPFIRYLLLLAGSNASRRLALELFYPKVEELQELAESWQVSMERL
RSMVLACLTGALLLPDLVNINSSLSRDLESAVFSIVDATLKVILNSPPSE
NLFGMILASSAPYIPHLIEPELIALKRERPHLLKFFGKLSEALYERSRRE
TLPRRDILLSYTPEAFYLETSLRIHFLDIIRLNDGEIGRIPEPIINQLAG
LSGEQFLCCREFMREIFTSDAIVPLGGATTILETAGHIVSRYEYACCEVA
LCNCIDIMDSFINLWTDNHFDIAEMAGDLYHYLVKQSLPNNSMSAAAQIR
LASLLLHLLEVKSEYASNLGLPSSQSTLLKILQDGPMKLKHYIGLEIPKL
FGLYVLKTHDDIFVDVLEHLPSDPDVVEGLAFRLFVLAELACRWPTLLRR
SIYHTFEIPTHSALYAASCIKRIAQTLKLSGPQELFKLFAPQLLYTWLDN
DSIQDIAYEIFGFSSLLDLLREAQTEAAAIMMMRGQEQEVCQLAQSLGLT
PEKLVQQSFTKIIAYSIAHDGESRMRKILGKEEYLANIHLNFADIISTFF
DIFDQEDPIEKAFFAYAAETLEEIKKLGPMFRAKYLPREIVHLCSRTQYE
PENIWTPALVVFVARKLLKTIHPALGPLHACSVLRKIRVLICLAGDHAIS
GYPLEMLLHSLRVFVVDPECADDALGITQYLIKRGDEYLKRTPSFLAGYA
LSSLADLRVFLESSQSSTTQESQFKATKSKAQEFHAWFSKYLAAYDSPEF
KDEGQKQAFRSITENAAHIRASGNAEKGTHESNLLLEILKDWGRENQLLN
EPARDVALSMLCGVFNIPPSSRLDVIETDEDAIKNGAVVWKSCSSQRLGG
EYLAWAGRVLGRSFAASGEVPEDLLRESQLQEYRRLSQGVGSSEEGLLNL
IKSLTISGDCFTAGLAEAALRTIVSDAISDNDHDLLSACQESLPEPLLIA
SNWDPYRTPLSDQFKVEVFSARALENPNWSQHLAIRLALSAPKIVTLRVL
PPILSKVKGFAERAFPFVVHLVLAYQLDKQQSAKRELSESLQEWLNFTSE
PAKENLKLLINTILYLRTQPLPGESSIADRAHWLDVNMASAAAAATRCGM
YKVALLFAELAAESTRSDILLEIFENIDDPDAYYGLSQDASLSTVLARLE
YENDGAKSLAFRGAQYDSHLRGRDLQSRQDCNALIKALSSLGLAGLSNSL
LQSQQSIDGSSDSLDATFTTARKLEIWNLPAPVNSDSWAVTVYKAYQSMY
QAQELDTVRSMVHDGLKNTVRHLSSGSLNTSVLRQQLGALAALTELDDIL
NVRDQSELQCTLATFEKRSKWMMSGRYADVSQILSCRETTLSMWSQRHNL
RAAGLTSADARLVQIRGMLLSSDIFRFHRARQETLNLSTALSDLIPSCES
LGLSVDAAIKMEAANALWDHGEMISSIRMLQAIDKDSSLKKQSVPLSRSD
LLSKIGYQVSVARLESPDAIQKKYLEPALKELKGKIEGREAGQVFHQFAV
FCDEQLQNPDSLEDLARLQNLKKGKDEEVAQLKHLAKAKQWQELDQQELR
RVEQTRSEFLKLCIENYLLSLAASDEHDNDALRFMALWLEKSEEEVANEV
VKKWINKVPTRKFALLMNQLSSRLQDHNTLFQKLLIDLVYRICVDHPYHG
MYHIWTGARVAVSRQRATDKIAKALSKNNKVSSIWPAIDQTSRVYHALAM
DRDPTRYKSGQKVPIKNSPVGQNFLSTMSNNPIPPPTLQIEVSANLDYSH
VPMIHKFAPEMAIASGVSAPKILTAIGTDGRKYKQLVKGGNDDLRQDAIM
EQVFAAVSELLKLHRETRQRNLGIRTYKVLPLTSSSGLIEFVSNTIPLHE
YLMPAHERYYPKDLKGSQCRKEIANAQTKNTETRIAVYRRVTERFHPVMR
YFFMEYFPDPDEWFQKRTNYTRTTAAISMLGHVLGLGDRHGHNILLDHKT
GEVVHIDLGVAFEMGRVLPVPELVPFRLTRDIVDGMGITKTEGVFRRCCE
FTLDALREEAASIQTILDSLRHDTLYQWSISPVRMAKLQNSEADRAIEVV
KKKLSKTLSVMATVNDLINQATSVSNLAVLYSGWAAYA

Ligand information

• Ligand ID: AGS
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
• InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C10 H16 N5 O12 P3 S
• Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
  ATP-GAMMA-S;
  ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
  ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
  ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
• ChEMBL: CHEMBL131890
• DrugBank: DB02930
• ZINC: ZINC000008295128
• PDB chain: 6skz Chain A Residue 3001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6skz Near-Complete Structure and Model of Tel1ATM from Chaetomium thermophilum Reveals a Robust Autoinhibited ATP State.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): L2608 E2662 F2663 V2664 P2669 H2764 I2778
• Binding residue (residue number reindexed from 1): L2336 E2390 F2391 V2392 P2397 H2492 I2506
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

Molecular Function

• GO:0004674 protein serine/threonine kinase activity
• GO:0005524 ATP binding
• GO:0016301 kinase activity
• GO:0044024 histone H2AS1 kinase activity

Biological Process

• GO:0006281 DNA repair
• GO:0006325 chromatin organization
• GO:0006338 chromatin remodeling
• GO:0006974 DNA damage response
• GO:0016310 phosphorylation
• GO:0019222 regulation of metabolic process
• GO:0035556 intracellular signal transduction

Cellular Component

• GO:0000781 chromosome, telomeric region
• GO:0005634 nucleus
• GO:0005694 chromosome

External links

• PDB: RCSB:6skz, PDBe:6skz, PDBj:6skz
• PDBsum: 6skz
• PubMed: 31740028
• UniProt: G0S4S9