Structure of PDB 4o5k Chain A Binding Site BS06
Receptor Information
>4o5k Chain A (length=326) Species:
9606
(Homo sapiens) [
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TLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEA
KKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPS
AARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQ
DIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPK
LLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRL
IPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGE
PLPVDSEKDIFDYIQWKYREPKDRSE
Ligand information
Ligand ID
0KX
InChI
InChI=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
InChIKey
STYMTWKSQLVXJN-SHYZEUOFSA-N
SMILES
Software
SMILES
CACTVS 3.370
NC1=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 3.370
NC1=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 1.7.6
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.7.6
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
Formula
C9 H17 N4 O12 P3
Name
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
ChEMBL
DrugBank
ZINC
ZINC000032016790
PDB chain
4o5k Chain A Residue 405 [
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Receptor-Ligand Complex Structure
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PDB
4o5k
Transition-state destabilization reveals how human DNA polymerase beta proceeds across the chemically unstable lesion N7-methylguanine.
Resolution
2.058 Å
Binding residue
(original residue number in PDB)
S180 R183 S188 G189 D190 D192 Y271 S275 D276 N279
Binding residue
(residue number reindexed from 1)
S171 R174 S179 G180 D181 D183 Y262 S266 D267 N270
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D190 D192 D256
Catalytic site (residue number reindexed from 1)
D181 D183 D247
Enzyme Commision number
2.7.7.7
: DNA-directed DNA polymerase.
4.2.99.-
4.2.99.18
: DNA-(apurinic or apyrimidinic site) lyase.
Gene Ontology
Molecular Function
GO:0003677
DNA binding
GO:0003684
damaged DNA binding
GO:0003887
DNA-directed DNA polymerase activity
GO:0003906
DNA-(apurinic or apyrimidinic site) endonuclease activity
GO:0005515
protein binding
GO:0008017
microtubule binding
GO:0016779
nucleotidyltransferase activity
GO:0016829
lyase activity
GO:0019899
enzyme binding
GO:0034061
DNA polymerase activity
GO:0046872
metal ion binding
GO:0051575
5'-deoxyribose-5-phosphate lyase activity
GO:0140078
class I DNA-(apurinic or apyrimidinic site) endonuclease activity
Biological Process
GO:0001701
in utero embryonic development
GO:0006259
DNA metabolic process
GO:0006260
DNA replication
GO:0006261
DNA-templated DNA replication
GO:0006281
DNA repair
GO:0006284
base-excision repair
GO:0006287
base-excision repair, gap-filling
GO:0006290
pyrimidine dimer repair
GO:0006297
nucleotide-excision repair, DNA gap filling
GO:0006303
double-strand break repair via nonhomologous end joining
GO:0006915
apoptotic process
GO:0006954
inflammatory response
GO:0006974
DNA damage response
GO:0007435
salivary gland morphogenesis
GO:0008630
intrinsic apoptotic signaling pathway in response to DNA damage
GO:0010332
response to gamma radiation
GO:0016445
somatic diversification of immunoglobulins
GO:0016446
somatic hypermutation of immunoglobulin genes
GO:0045471
response to ethanol
GO:0048535
lymph node development
GO:0048536
spleen development
GO:0048872
homeostasis of number of cells
GO:0051402
neuron apoptotic process
GO:0055093
response to hyperoxia
GO:0071707
immunoglobulin heavy chain V-D-J recombination
GO:0071897
DNA biosynthetic process
Cellular Component
GO:0005634
nucleus
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005874
microtubule
GO:0005876
spindle microtubule
GO:0032991
protein-containing complex
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4o5k
,
PDBe:4o5k
,
PDBj:4o5k
PDBsum
4o5k
PubMed
24966350
UniProt
P06746
|DPOLB_HUMAN DNA polymerase beta (Gene Name=POLB)
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