Structure of PDB 4q8f Chain A Binding Site BS05

Receptor Information
>4q8f Chain A (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAV
SYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVM
EIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGL
PQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIE
RETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKI
RSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGI
EHDPVKPRQLPKTIGCSKNFPKTALATREQVQWWLLQLAQELEERLTKDR
NDNDRVATQLVVSIRVQGDKLSSLRRCCALTRYDAHKMSHDAFTVIKNCN
TSGIQTEWSPPLTMLFLCATKFSAS
Ligand information
Ligand IDXG4
InChIInChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
InChIKeyDWGAAFQEGIMTIA-KVQBGUIXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.7.0c1nc2c(n1C3CC(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
FormulaC10 H17 N6 O12 P3
Name2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
ChEMBL
DrugBank
ZINCZINC000032016794
PDB chain4q8f Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4q8f Structural and mechanistic studies of polymerase eta bypass of phenanthriplatin DNA damage.
Resolution2.797 Å
Binding residue
(original residue number in PDB)		D13 M14 C16 F17 F18 I48 Y52 R55 R61 D115 K231
Binding residue
(residue number reindexed from 1)		D13 M14 C16 F17 F18 I48 Y52 R55 R61 D115 K226
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003684 damaged DNA binding
Biological Process
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4q8f, PDBe:4q8f, PDBj:4q8f
PDBsum4q8f
PubMed24927576
UniProtQ9Y253|POLH_HUMAN DNA polymerase eta (Gene Name=POLH)

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