Structure of PDB 4c2t Chain B Binding Site BS03

Receptor Information
>4c2t Chain B (length=645) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGPDLLQALNPTQAQAADHFTGPALVIAGAGSGKTRTLIYRIAHLIGHYG
VHPGEILAVTFTNKAAAEMRERAGHLVPGAGDLWMSTFHSAGVRILRTYG
EHIGLRRGFVIYDDDDQLDIIKEVMGSIPGIGAETQPRVIRGIIDRAKSN
LWTPDDLDRSREPFISGLPRDAAAEAYRRYEVRKKGQNAIDFGDLITETV
RLFKEVPGVLDKVQNKAKFIHVDEYQDTNRAQYELTRLLASRDRNLLVVG
DPDQSIYKFRGADIQNILDFQKDYPDAKVYMLEHNYRSSARVLEAANKLI
ENNTERLDKTLKPVKEAGQPVTFHRATDHRAEGDYVADWLTRLHGEGRAW
SEMAILYRTNAQSRVIEESLRRVQIPARIVGGVGFYDRREIRDILAYARL
ALNPADDVALRRIIGRPRRGIGDTALQKLMEWARTHHTSVLTACANAAEQ
NILGAHKATEFAGLMEAMSEAADNYEPAAFLRFVMETSGYLDLLRQEGQE
GQVRLENLEELVSAAEEWSQDEANVGGSIADFLDDAALLSSDMREDAVTL
MTLHNAKGLEFPVVFIVGVEQGLLPSKGAIAEGPSGIEEERRLFYVGITR
AMERLLMTAAQNRMQFGKTNAAEDSAFLEDIEGLFDTVDPYGQPI
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 chain4c2t Chain B Residue 1664 [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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PDB4c2t Structural and Mechanistic Insight Into DNA Unwinding by Deinococcus Radiodurans Uvrd.
Resolution3.997 Å
Binding residue
(original residue number in PDB)		A12 Q17 G35 G37 K38 T39 R40 Q258 Y290 R291 E577 R617
Binding residue
(residue number reindexed from 1)		A8 Q13 G31 G33 K34 T35 R36 Q254 Y286 R287 E560 R600
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K38 T39 D227 E228 Q258 R617
Catalytic site (residue number reindexed from 1) K34 T35 D223 E224 Q254 R600
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
GO:0046872 metal ion binding
Biological Process
GO:0000725 recombinational repair
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0005829 cytosol
GO:0033202 DNA helicase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c2t, PDBe:4c2t, PDBj:4c2t
PDBsum4c2t
PubMed24143224
UniProtQ9RTI9

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