Structure of PDB 4rnn Chain A Binding Site BS03
Receptor Information
>4rnn Chain A (length=430) Species:
9606
(Homo sapiens) [
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGI
IAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASV
EVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYI
EGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRA
AIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPI
RKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMC
RGIEHDPVKPRQLPKTIGCSKNFPGKTALATREQVQWWLLQLAQELEERL
TKDRNDNDRVATQLVVSIRVQGDKRLSSLRRCCALTRYDAHKMSHDAFTV
IKNCNTSGIQTEWSPPLTMLFLCATKFSAS
Ligand information
Ligand ID
XG4
InChI
InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
InChIKey
DWGAAFQEGIMTIA-KVQBGUIXSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.7.0
c1nc2c(n1C3CC(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
Formula
C10 H17 N6 O12 P3
Name
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
ChEMBL
DrugBank
ZINC
ZINC000032016794
PDB chain
4rnn Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
4rnn
Structural and Kinetic Analysis of Nucleoside Triphosphate Incorporation Opposite an Abasic Site by Human Translesion DNA Polymerase eta.
Resolution
1.808 Å
Binding residue
(original residue number in PDB)
D13 M14 D15 C16 F17 F18 Q38 I48 Y52 R55 R61 D115 K231
Binding residue
(residue number reindexed from 1)
D16 M17 D18 C19 F20 F21 Q41 I51 Y55 R58 R64 D118 K229
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
Biological Process
GO:0006281
DNA repair
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Molecular Function
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Biological Process
External links
PDB
RCSB:4rnn
,
PDBe:4rnn
,
PDBj:4rnn
PDBsum
4rnn
PubMed
25666608
UniProt
Q9Y253
|POLH_HUMAN DNA polymerase eta (Gene Name=POLH)
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