Structure of PDB 6bs1 Chain A Binding Site BS07

Receptor Information
>6bs1 Chain A (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDKEKINKIIMEATKGSRFYGNELKKEKQVNQRIENMMQQKAQITSQQL
RKAQLQVDRFAMELEQSRNLSNTIVHIDMDAFYAAVEMRDNPELKDKPIA
VGSMSMLSTSNYHARRFGVRAAMPGFIAKRLCPQLIIVPPNFDKYRAVSK
EVKEILADYDPNFMAMSLDEAYLNITKHLEERQNWPEDKRRYFIKNSVVF
GTSAQEVVKEIRFRIEQKTTLTASAGIAPNTMLAKVCSDKNKPNGQYQIL
PNRQAVMDFIKDLPIRKVSGIGKVTEKMLKALGIITCTELYQQRALLSLL
FSETSWHYFLHISLGLGSTHLTRDGERKSMSVERTFSEINKAEEQYSLCQ
ELCSELAQDLQKERLKGRTVTIKLKNVNFEVKTRASTVSSVVSTAEEIFA
IAKELLKTEIDADFPHPLRLRLMGVRISSFPN
Ligand information
Ligand IDDZ4
InChIInChI=1S/C10H17N6O11P3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(26-7)2-25-28(18,19)15-29(20,21)27-30(22,23)24/h3-7,17H,1-2H2,(H2,11,12,13)(H2,22,23,24)(H3,15,18,19,20,21)/t5-,6+,7+/m0/s1
InChIKeyWKIPJDSLGCBQCU-RRKCRQDMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H17 N6 O11 P3
Name2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000032016786
PDB chain6bs1 Chain A Residue 609 [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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PDB6bs1 Structural Basis for Human DNA Polymerase Kappa to Bypass Cisplatin Intrastrand Cross-Link (Pt-GG) Lesion as an Efficient and Accurate Extender.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		D107 M108 D109 A110 F111 Y112 S137 T138 Y141 R144 D198
Binding residue
(residue number reindexed from 1)		D78 M79 D80 A81 F82 Y83 S108 T109 Y112 R115 D169
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003684 damaged DNA binding
GO:0003887 DNA-directed DNA polymerase activity
Biological Process
GO:0006281 DNA repair

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Molecular Function
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Biological Process
External links
PDB RCSB:6bs1, PDBe:6bs1, PDBj:6bs1
PDBsum6bs1
PubMed29715472
UniProtQ9UBT6|POLK_HUMAN DNA polymerase kappa (Gene Name=POLK)

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