Structure of PDB 7qv8 Chain A Binding Site BS03

Receptor Information
>7qv8 Chain A (length=208) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIIMVTTGSREVDKLLGGGIETGSITELFGEFRTGKTQLCHTLCVTCQLP
ISQGGAEGMALYIDTEGTFRPERLVAVAARYGLDPEDVLANVACARAFNT
DHQQQLLLQASAMMAENRFALIVVDSATALYRTDYSGRNELAARQMHLGK
FLRSLHNLAEEYGVAVVVTNQVSTTRLSLRKGRGEQRIIKVYDAEAIFGI
YDDGVGDA
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7qv8 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qv8 Divergent binding mode for a protozoan BRC repeat to RAD51.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F165 R166 T167 G168 K169 T170 Q171 E345 R347 I366 Y367 D368
Binding residue
(residue number reindexed from 1)		F32 R33 T34 G35 K36 T37 Q38 E185 R187 I200 Y201 D202
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006310 DNA recombination

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7qv8, PDBe:7qv8, PDBj:7qv8
PDBsum7qv8
PubMed35502837
UniProtA4I3C9

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