Structure of PDB 6sky Chain A Binding Site BS01

Receptor Information

>6sky Chain A (length=1412) Species: 759272 (Thermochaetoides thermophila DSM 1495)

GYPLEMLLHSLRVFVVDPECADDALGITQYLIKRGDEYLKRTPSFLAGYA
LSSLADLRVFLFKATKSKAQEFHAWFSKYLAAYDSPEFKDEGQKQAFRSI
TENAAHIRASGNAEKGTHESNLLLEILKDWGRENQLLNEPARDVALSMLC
GVFNIPPSSRLDVIETDEDAIKNGAVVWKSCSSQRLGGEYLAWAGRVLGR
SFAASGEVPEDLLRESQLQEYRRLSQGVGSSEEGLLNLIKSLTISGDCFT
AGLAEAALRTIVSDAISDNDHDLLSACQESLPEPLLIASNWDPYRTPEVF
SARALENPNWSQHLAIRLALSAPKIVTLRVLPPILSKVKGFAERAFPFVV
HLVLAYQLDKQQSAKRELSESLQEWLNFTSEPAKENLKLLINTILYLRTQ
PLPGESSIADRAHWLDVNMASAAAAATRCGMYKVALLFAELAAESTRSDI
LLEIFENIDDPDAYYGLSQDASLSTVLARLEYENDGAKSLAFRGAQYDSH
LRGRDLQSRQDCNALIKALSSLGLAGLSNSLLQSQSLDATFTTARKLEIW
NLPAPVNSDSWAVTVYKAYQSMYQAQELDTVRSMVHDGLKNTVRHLSSGS
LNTSVLRQQLGALAALTELDDILNVRDQSELQCTLATFEKRSKWMMSGRY
ADVSQILSCRETTLSMWSQRHNLRAAGLTSADARLVQIRGMLLSSDIFRF
HRARQETLNLSTALSDLIPSCESLGLSVDAAIKMEAANALWDHGEMISSI
RMLQAIDKDSSLKKQSVPLSRSDLLSKIGYQVSVARLESPDAIQKKYLEP
ALKELKGKIEGREAGQVFHQFAVFCDEQLQNPDSLEDLARLQNLKKGKDE
EVAQLKSHLAKAKQWQELDQQELRRVEQTRSEFLKLCIENYLLSLAASDE
HDNDALRFMALWLEKSEEEVANEVVKKWINKVPTRKFALLMNQLSSRLQD
HNTLFQKLLIDLVYRICVDHPYHGMYHIWTGARVAVSRQRATDKIAKALS
KNNKVSSIWPAIDQTSRVYHALAMDRDPTRYKSGQKVPIKNSPVGQNFLS
TMSNNPIPPPTLQIEVSANLDYSHVPMIHKFAPEMAIASGVSAPKILTAI
GTDGRKYKQLVKGGNDDLRQDAIMEQVFAAVSELLKLHRETRQRNLGIRT
YKVLPLTSSSGLIEFVSNTIPLHEYLMPAHERYYPKDLKGSQCRKEIANA
QTKNTETRIAVYRRVTERFHPVMRYFFMEYFPDPDEWFQKRTNYTRTTAA
ISMLGHVLGLGDRHGHNILLDHKTGEVVHIDLGVAFEMGRVLPVPELVPF
RLTRDIVDGMGITKTEGVFRRCCEFTLDALREEAASIQTILDSLRHDTLY
QWSISPVRMAKLQNSEADRAIEVVKKKLSKTLSVMATVNDLINQATSVSN
LAVLYSGWAAYA

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: 6sky Chain A Residue 3001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sky Near-Complete Structure and Model of Tel1ATM from Chaetomium thermophilum Reveals a Robust Autoinhibited ATP State.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): L2608 K2610 F2663 V2664 P2669 H2764 I2778
• Binding residue (residue number reindexed from 1): L1110 K1112 F1165 V1166 P1171 H1266 I1280
• 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:6sky, PDBe:6sky, PDBj:6sky
• PDBsum: 6sky
• PubMed: 31740028
• UniProt: G0S4S9