Structure of PDB 4dl5 Chain A Binding Site BS05

Receptor Information
>4dl5 Chain A (length=424) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVS
YEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVME
IMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLP
QGEETVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIE
RETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKI
RSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGI
EHDPVKPRQLPKTIGCSKNFPGKTALATREQVQWWLLQLAQELEERLTKD
RNDNDRVATQLVVSIRVQGDKRLSSLRRCCALTRYDAHKMSHDAFTVIKN
CNTSTEWSPPLTMLFLCATKFSAS
Ligand information
Ligand ID0KX
InChIInChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1
InChIKeySTYMTWKSQLVXJN-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2
CACTVS 3.370NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
FormulaC9 H17 N4 O12 P3
Name2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
ChEMBL
DrugBank
ZINCZINC000032016790
PDB chain4dl5 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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PDB4dl5 Structural Basis for Chemoresistance to Cisplatin Mediated by DNA Polymerase eta
Resolution2.92 Å
Binding residue
(original residue number in PDB)		D13 M14 D15 C16 F17 F18 Y52 R55 R61 D115 K231
Binding residue
(residue number reindexed from 1)		D12 M13 D14 C15 F16 F17 Y51 R54 R60 D114 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
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Biological Process
External links
PDB RCSB:4dl5, PDBe:4dl5, PDBj:4dl5
PDBsum4dl5
PubMed22529383
UniProtQ9Y253|POLH_HUMAN DNA polymerase eta (Gene Name=POLH)

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