Structure of PDB 8gbj Chain C Binding Site BS03

Receptor Information
>8gbj Chain C (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMQRDLVSFPLSPAVRVKLVSAGFQTAEELLEVKPSELSKEVGISKAEAL
ETLQIIRREKKCTALELLEQEHTQGFIITFCSALDDILGGGVPLMKTTEI
CGAPGVGKTQLCMQLAVDVQIPECFGGVAGEAVFIDTEGSFMVDRVVDLA
TACIQHLQLIAEKHKGEEHRKALEDFTLDNILSHIYYFRCRDYTELLAQV
YLLPDFLSEHSKVRLVIVDGIAFPFRHDLDDLSLRTRLLNGLAQQMISLA
NNHRLAVILTNQMTTLVPALGESWGHAATIRLIFHWDRKQRLATLYKSPS
QKECTVLFQIKPQGFRD
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8gbj Chain D Residue 401 [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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PDB8gbj Structural insights into BCDX2 complex function in homologous recombination.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		K328 P330 Q332 K333
Binding residue
(residue number reindexed from 1)		K297 P299 Q301 K302
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000400 four-way junction DNA binding
GO:0003677 DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008821 crossover junction DNA endonuclease activity
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0000707 meiotic DNA recombinase assembly
GO:0000722 telomere maintenance via recombination
GO:0000724 double-strand break repair via homologous recombination
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0007062 sister chromatid cohesion
GO:0007066 female meiosis sister chromatid cohesion
GO:0007131 reciprocal meiotic recombination
GO:0007141 male meiosis I
GO:0007283 spermatogenesis
GO:0010971 positive regulation of G2/M transition of mitotic cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005657 replication fork
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0030054 cell junction
GO:0033063 Rad51B-Rad51C-Rad51D-XRCC2 complex
GO:0033065 Rad51C-XRCC3 complex
GO:0043231 intracellular membrane-bounded organelle
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gbj, PDBe:8gbj, PDBj:8gbj
PDBsum8gbj
PubMed37344589
UniProtO43502|RA51C_HUMAN DNA repair protein RAD51 homolog 3 (Gene Name=RAD51C)

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