Structure of PDB 5lba Chain A Binding Site BS01

Receptor Information
>5lba Chain A (length=430) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPERRVRSTLKKVFGFDSFKTPLQESATMAVVKGNKDVFVCMPTGAGKSL
CYQLPALLAKGITIVVSPLIALIQDQVDHLLTLKVRVSSLNSKLSAQERK
ELLADLEREKPQTKILYITPEMAASSSFQPTLNSLVSRHLLSYLVVDEAH
CVSQWGHDFRPDYLRLGALRSRLGHAPCVALTATATPQVQEDVFAALHLK
KPVAIFKTPCFRANLFYDVQFKELISDPYGNLKDFCLKALGGCGIVYCRT
REACEQLAIELSCRGVNAKAYHAGLKASERTLVQNDWMEEKVPVIVATIS
FDKANVRFVAHWNIAKSMAGYYQESGRAGRDGKPSWCRLYYSRNDRDQVS
FLIRKEVAKLQEKRGNKASDKATIMAFDALVTFCEELGCRHAAIAKYFGD
ALPACAKGCDHCQNPTAVRRRLEALERSSS
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 chain5lba Chain A Residue 502 [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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PDB5lba Crystal structure of human RECQL5 helicase in complex with 3D fragment (1-cyclohexyl-3-(oxolan-2-ylmethyl)urea)
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F26 K30 Q34 T54 G55 G57 K58 S59
Binding residue
(residue number reindexed from 1)		F16 K20 Q24 T44 G45 G47 K48 S49
Annotation score5
Enzymatic activity
Enzyme Commision number 5.6.2.4: DNA 3'-5' helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004386 helicase activity
GO:0005524 ATP binding
Biological Process
GO:0006310 DNA recombination

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5lba, PDBe:5lba, PDBj:5lba
PDBsum5lba
PubMed
UniProtO94762|RECQ5_HUMAN ATP-dependent DNA helicase Q5 (Gene Name=RECQL5)

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