Structure of PDB 1qhg Chain A Binding Site BS01

Receptor Information
>1qhg Chain A (length=622) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFLSEQLLAHLNKEQQEAVRTTEGPLLIMAGAGSGKTRVLTHRIAYLMA
EKHVAPNILAITFTNKAAREMRERVQSLLGGAAEDVWISTFHSMCVRILR
RDIDRIGINRNFSILDPTDQLSVMKTILKEKNIDPKKFEPRTILGTISAA
KNELLPPEQFAKRYYEKVVSDVYQEYQQRLLRNHSLDFDDLIMTTIQLFD
RVPDVLHYYQYKFQYIHIDEYQDTNRAQYTLVKKLAERFQNICAVGDADQ
SIYRWRGADIQNILSFERDYPNAKVILLEQNYRSTKRILQAANEVIEHNV
NRKPKRIWTENPEGKPILYYEAMNEADEAQFVAGRIREAVERGERRYRDF
AVLYRTNAQSRVMEEMLLKANIPYQIVGGLKFYDRKEIKDILAYLRVIAN
PDDDLSLLRIINVPKRGIGASTIDLFEALGELEMIGLGAKAAGALAAFRS
QLEQWTQLQEYVSVTELVEEVLDKSGYREMLKAERTIEAQSRLENLDEFL
SVTKHFENVSDDKSLIAFLTDLALISGDAVMLMTLHAAKGLEFPVVFLIG
MEEGIFPHNRSLEDDDEMEEERRLAYVGITRAEEELVLTSAQMRTLFGNI
QMDPPSRFLNEIPAHLLETASR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1qhg Chain A Residue 726 [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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PDB1qhg DNA binding mediates conformational changes and metal ion coordination in the active site of PcrA helicase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q16 G34 G36 K37 R39 Y286 R287 G569
Binding residue
(residue number reindexed from 1)		Q16 G34 G36 K37 R39 Y282 R283 G540
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K37 T38 D223 E224 Q254 R610
Catalytic site (residue number reindexed from 1) K37 T38 D219 E220 Q250 R581
Enzyme Commision number 5.6.2.4: DNA 3'-5' helicase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003678 DNA helicase activity
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016853 isomerase activity
GO:0016887 ATP hydrolysis activity
GO:0043138 3'-5' DNA helicase activity
Biological Process
GO:0000725 recombinational repair
GO:0006268 DNA unwinding involved in DNA replication
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0033202 DNA helicase complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1qhg, PDBe:1qhg, PDBj:1qhg
PDBsum1qhg
PubMed10388562
UniProtP56255|PCRA_GEOSE ATP-dependent DNA helicase PcrA (Gene Name=pcrA)

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