Structure of PDB 6brx Chain B Binding Site BS05

Receptor Information
>6brx Chain B (length=430) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKEKINKIIMEATKGSRFYGNELKKEKQVNQRIENMMQQKAQITSQQLRK
AQLQVDRFAMELEQSRNLSNTIVHIDMDAFYAAVEMRDNPELKDKPIAVG
SMSMLSTSNYHARRFGVRAAMPGFIAKRLCPQLIIVPPNFDKYRAVSKEV
KEILADYDPNFMAMSLDEAYLNITKHLEERQNWPEDKRRYFIKNSVVFGT
SAQEVVKEIRFRIEQKTTLTASAGIAPNTMLAKVCSDKNKPNGQYQILPN
RQAVMDFIKDLPIRKVSGIGKVTEKMLKALGIITCTELYQQRALLSLLFS
ETSWHYFLHISLGLGSTHLTRDGERKSMSVERTFSEINKAEEQYSLCQEL
CSELAQDLQKERLKGRTVTIKLKNVNFEVKTRASTVSSVVSTAEEIFAIA
KELLKTEIDADFPHPLRLRLMGVRISSFPN
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 chain6brx Chain B Residue 602 [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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PDB6brx Structural Basis for Human DNA Polymerase Kappa to Bypass Cisplatin Intrastrand Cross-Link (Pt-GG) Lesion as an Efficient and Accurate Extender.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D107 M108 A110 F111 Y112 T138 Y141 R144 D198 K328
Binding residue
(residue number reindexed from 1)		D76 M77 A79 F80 Y81 T107 Y110 R113 D167 K240
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:6brx, PDBe:6brx, PDBj:6brx
PDBsum6brx
PubMed29715472
UniProtQ9UBT6|POLK_HUMAN DNA polymerase kappa (Gene Name=POLK)

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