Structure of PDB 6cst Chain A Binding Site BS06
Receptor Information
>6cst Chain A (length=446) Species:
9606
(Homo sapiens) [
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LLRMGLNDNKAGMEGLDKEKINKIIMEATKGSRFYGNELKKEKQVNQRIE
NMMQQKAQITSQQLRKAQLQVDRFAMELEQSRNLSNTIVHIDMDAFYAAV
EMRDNPELKDKPIAVGSMSMLSTSNYHARRFGVRAAMPGFIAKRLCPQLI
IVPPNFDKYRAVSKEVKEILADYDPNFMAMSLDEAYLNITKHLEERQNWP
EDKRRYFIKNSVVFGTSAQEVVKEIRFRIEQKTTLTASAGIAPNTMLAKV
CSDKNKPNGQYQILPNRQAVMDFIKDLPIRKVSGIGKVTEKMLKALGIIT
CTELYQQRALLSLLFSETSWHYFLHISLGLGSTHLTRDGERKSMSVERTF
SEINKAEEQYSLCQELCSELAQDLQKERLKGRTVTIKLKNVNFEVKTRAS
TVSSVVSTAEEIFAIAKELLKTEIDADFPHPLRLRLMGVRISSFPN
Ligand information
Ligand ID
DZ4
InChI
InChI=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
InChIKey
WKIPJDSLGCBQCU-RRKCRQDMSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0
c1nc(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 3.370
Nc1ncnc2n(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 1.7.0
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H17 N6 O11 P3
Name
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
ZINC000032016786
PDB chain
6cst Chain A Residue 619 [
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Receptor-Ligand Complex Structure
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PDB
6cst
2.0 angstrom resolution crystal structure of human pol kappa reveals a new catalytic function of N-clasp in DNA replication.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
K25 D107 M108 D109 A110 F111 Y112 S137 T138 Y141 R144 D198 K328
Binding residue
(residue number reindexed from 1)
K10 D92 M93 D94 A95 F96 Y97 S122 T123 Y126 R129 D183 K256
Annotation score
1
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:6cst
,
PDBe:6cst
,
PDBj:6cst
PDBsum
6cst
PubMed
30310122
UniProt
Q9UBT6
|POLK_HUMAN DNA polymerase kappa (Gene Name=POLK)
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