Structure of PDB 6sl1 Chain A Binding Site BS01

Receptor Information

>6sl1 Chain A (length=2652) Species: 759272 (Thermochaetoides thermophila DSM 1495)

FKEIESHLVSATARKDAVEALIAYFAYHRLFEALFRCTLIEKEAYAAAAA
RLERCPEALRLAVRHGVTTIRRKTARAIIDHIVQVLPMPLLAGYVKVLYE
FLDNPASAENIAALSGEGWEVCVDFCIDVLSRFGTHVAVDVLSCLYMLCI
AHNAPIQRKADRLPHVVIQLLQLRQMKIGELQKMAFATFNIVFQRMQAED
VALCKTLVKQVVPLLSHWWMLNSIRDEMLKTLYGTRLYIQALLREESFPQ
DVEELLDTLWCDYSRREERARLQLDDITFTNMLLPPDHPRTGIFSLRPHH
TAGEQNWALLENLAILEAAYSKHGNRVHQKLHSLDPAVRLSALQLIPFLT
RHKKPSLEDVAETLEDLSKHVTAKQAIVASWAMLACSSLAIHEVSRHPSL
SSSWKQLWQLAVRSLSLPPISRASCVLLNSILKANLIPRHELADDINQIV
TTADISGPAILVDASLGLMLNLLRFRNNMFPNASQATSNHIIRWVFVRWS
PAELTYASLHGTHATPYDLVNLLRACYGISPLVMAQPLRLFNGPIVLHWK
EQAEMEPFIRYLLLLAGSNASRRLALELFYPKVEELQELAESWSMERLRS
MVLACLTGALLLPDLVNINSSLSRDLESAVFSIVDATLKVILNSPPSENL
FGMILASSAPYIPHLIEPELIALKRERPHLLKFFGKLSEALYERSRRTLP
RRDILLSYTPEAFYLETSLRIHFLDIIRLNDGEIGRIPEPIINQLAGLSG
EQFLCCREFMREIFTSDAIVPLGGATTILETAGHIVSRYEYACCEVALCN
CIDIMDSFINLWTDNHFDIAEMAGDLYHYLVKQSLPNNSMSAAAQIRLAS
LLLHLLEVKSEYASNLGLPSSQSTLLKILQDGPMKLKHYIGLEIPKLFGL
YVLKTHDDIFVDVLEHLPSDPDVVEGLAFRLFVLAELACRWPTLLRRSIY
HTFEIPGCVTHSALYAASCIKRIAQTLKLSGPQELFKLFAPQLLYTWLDN
DSIQDIAYEIFGFSSLLDLLREAQTEAAAIMMMRGQEQEVCQLAQSLGLT
PEKLVQQSFTKIIAYSIAHDISIAYVTGESRMRKILGKEEYLANIHLNFA
DIISTFFDIFDQEDPIEKAFRRDERFAYAAETLEEIKKLGHLPTALPPNQ
QPMFRAKYLPREIVHLCSRTQYEPENIWTPALVVFVARKLLKTIHPALGP
LHACSVLRKIRVLICLAGDHAISGYPLEMLLHSLRVFVVDPECADDALGI
TQYLIKRGDEYLKRTPSFLAGYALSSLADLRVFLSSQESQFKATKSKAQE
FHAWFSKYLAAYDSPEFKDEGQKQAFRSITENAAHIRASGNAEKGTHESN
LLLEILKDWGRENQLLNEPARDVALSMLCGVFNIPPSSRLDVIETDEDAI
KNGAVVWKSCSSQRLGGEYLAWAGRVLGRSFAASGEVPEDLLRESQLQEY
RRLSQGVGSSEEGLLNLIKSLTISGDCFTAGLAEAALRTIVSDAISDNDH
DLLSACQESLPEPLLIASNWDPYRTPLSDEVFSARALENPNWSQHLAIRL
ALSAPKIVTLRVLPPILSKVKGFAERAFPFVVHLVLAYQLDKQQSAKREL
SESLQEWLNFTSEPAKENLKLLINTILYLRTQPLPGESSIADRAHWLDVN
MASAAAAATRCGMYKVALLFAELAAESTRSDILLEIFENIDDPDAYYGLS
QDASLSTVLARLEYENDGAKSLAFRGAQYDSHLRGRDLQSRQDCNALIKA
LSSLGLAGLSNSLLQSQSLDATFTTARKLEIWNLPAPVNSDSWAVTVYKA
YQSMYQAQELDTVRSMVHDGLKNTVRHLSSGSLNTSVLRQQLGALAALTE
LDDILNVRDQSELQCTLATFEKRSKWMMSGRYADVSQILSCRETTLSMWS
QRHNLRAAGLTSADARLVQIRGMLLSSDIFRFHRARQETLNLSTALSDLI
PSCESLGLSVDAAIKMEAANALWDHGEMISSIRMLQAIDKDSSLKKQSVP
LSRSDLLSKIGYQVSVARLESPDAIQKKYLEPALKELKGKIEGREAGQVF
HQFAVFCDEQLQNPDSLEDLARLQNLKKGKDEEVAQLKSHLAKAKQWQEL
DQQELRRVEQTRSEFLKLCIENYLLSLAASDEHDNDALRFMALWLEKSEE
EVANEVVKKWINKVPTRKFALLMNQLSSRLQDHNTLFQKLLIDLVYRICV
DHPYHGMYHIWTGARTRVNKDDEVAVSRQRATDKIAKALSKNNKVSSIWP
AIDQTSRVYHALAMDRDPTRYKSGQKVPIKNSPVGQNFLSTMSNNPIPPP
TLQIEVSANLDYSHVPMIHKFAPEMAIASGVSAPKILTAIGTDGRKYKQL
VKGGNDDLRQDAIMEQVFAAVSELLKLHRETRQRNLGIRTYKVLPLTSSS
GLIEFVSNTIPLHEYLMPAHERYYPKDLKGSQCRKEIANAQTKNTETRIA
VYRRVTERFHPVMRYFFMEYFPDPDEWFQKRTNYTRTTAAISMLGHVLGL
GDRHGHNILLDHKTGEVVHIDLGVAFEMGRVLPVPELVPFRLTRDIVDGM
GITKTEGVFRRCCEFTLDALREEAASIQTILDSLRHDTLYQWSISPVRMA
KLQNSEADRAIEVVKKKLSKTLSVMATVNDLINQATSVSNLAVLYSGWAA
YA

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: 6sl1 Chain A Residue 3001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sl1 Near-Complete Structure and Model of Tel1ATM from Chaetomium thermophilum Reveals a Robust Autoinhibited ATP State.
• Resolution: 3.6 Å
• Binding residue (original residue number in PDB): E2662 V2664 P2669 H2764 L2767 I2778
• Binding residue (residue number reindexed from 1): E2404 V2406 P2411 H2506 L2509 I2520
• 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:6sl1, PDBe:6sl1, PDBj:6sl1
• PDBsum: 6sl1
• PubMed: 31740028
• UniProt: G0S4S9