Structure of PDB 6hv9 Chain 3 Binding Site BS02

Receptor Information

>6hv9 Chain 3 (length=558) Species: 4932 (Saccharomyces cerevisiae)

AVFGDRVRRFQEFLDTFTSYRDSVRSIQVYNSNNAANYNDDQDILPHRII
ISLDDLREFDRSFWSGILVEPAYFIPPAEKALTDLADSMDSPRTLTAQHL
NKLVSVEGIVTKTSLVRPKLIRSVHYAAKTGRFHYRDYTDATTTLTTRIP
TPIYPTEDTEGNKLTTEYGYSTFIDHQRITVQEMPEMAPAGQLPRSIDVI
LDDDLVDKTKPGDRVNVVGVFKSLGAGGMNQLIGFKTLILGNTVYPTDFD
IRNINKLSKKKDIFDILSQSLAPSIYGHDHIKKAILLMLMGGVEKNLENG
SHLRGDINILMVGDPSTAKSQLLRFVLNTASLAIATTGRGSSGVGLTAAV
TTGERRLEAGAMVLADRGVVCIDEFDKMTDVDRVAIHEVMEQQTVTIAKA
GIHTTLNARCSVIAAANPVFGQYDVNRDPHQNIALPDSLLSRFDLLFVVT
DDINEIRDRSISEHVLRTHRVTIPFLRKYVQYAKERVIPQLTQEAINVIV
KNYTDLRNDDNTKKSPITARTLETLIRLATAHAKVRLSKTVNKVDAKVAA
NLLRFALL

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: 6hv9 Chain 5 Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hv9 Structure of DNA-CMG-Pol epsilon elucidates the roles of the non-catalytic polymerase modules in the eukaryotic replisome.
• Resolution: 4.98 Å
• Binding residue (original residue number in PDB): S370 S412 K415 S416
• Binding residue (residue number reindexed from 1): S274 S316 K319 S320
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.6.4.12: DNA helicase.

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0003682 chromatin binding
• GO:0003688 DNA replication origin binding
• GO:0003697 single-stranded DNA binding
• GO:0004386 helicase activity
• GO:0005515 protein binding
• GO:0005524 ATP binding
• GO:0016787 hydrolase activity
• GO:0016887 ATP hydrolysis activity
• GO:0017116 single-stranded DNA helicase activity
• GO:1904931 MCM complex binding

Biological Process

• GO:0000727 double-strand break repair via break-induced replication
• GO:0006260 DNA replication
• GO:0006267 pre-replicative complex assembly involved in nuclear cell cycle DNA replication
• GO:0006268 DNA unwinding involved in DNA replication
• GO:0006270 DNA replication initiation
• GO:0006271 DNA strand elongation involved in DNA replication
• GO:0006279 premeiotic DNA replication
• GO:0030466 silent mating-type cassette heterochromatin formation
• GO:0031509 subtelomeric heterochromatin formation
• GO:0032508 DNA duplex unwinding
• GO:1902975 mitotic DNA replication initiation

Cellular Component

• GO:0000781 chromosome, telomeric region
• GO:0005634 nucleus
• GO:0005654 nucleoplasm
• GO:0005656 nuclear pre-replicative complex
• GO:0005737 cytoplasm
• GO:0031261 DNA replication preinitiation complex
• GO:0031298 replication fork protection complex
• GO:0042555 MCM complex
• GO:0043596 nuclear replication fork
• GO:0071162 CMG complex

External links

• PDB: RCSB:6hv9, PDBe:6hv9, PDBj:6hv9
• PDBsum: 6hv9
• PubMed: 30498216
• UniProt: P24279|MCM3_YEAST DNA replication licensing factor MCM3 (Gene Name=MCM3)