Structure of PDB 1w5t Chain A Binding Site BS01

Receptor Information
>1w5t Chain A (length=394) Species: 56636 (Aeropyrum pernix) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLFKDRRVFDENYIPPELRVRRGEAEALARIYLNRLLSGAGLSDVNMIYG
SIGRVGIGKTTLAKFTVKRVSEAAAKEGLTVKQAYVNAFNAPNLYTILSL
IVRQTGYPIQVRGAPALDILKALVDNLYVENHYLLVILDEFQSMLSSPRI
AAEDLYTLLRVHEEIPSRDGVNRIGFLLVASDVRALSYMREKIPQVESQI
GFKLHLPAYKSRELYTILEQRAELGLRDTVWEPRHLELISDVYGEDKGGD
GSARRAIVALKMACEMAEAMGRDSLSEDLVRKAVSENASIQTHELEALSI
HELIILRLIAEATLGGMEWINAGLLRQRYEDASLTMYNVKPRGYTQYHIY
LKHLTSLGLVDAKPSTTLFRLAPHLPADRLIEVVDNIIQAKMAS
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 chain1w5t Chain A Residue 700 [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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PDB1w5t Conformational Changes Induced by Nucleotide Binding in Cdc6/Orc from Aeropyrum Pernix
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V26 V61 G62 I63 G64 K65 T66 T67 Y215 I223 R227 A259 R260
Binding residue
(residue number reindexed from 1)		V20 V55 G56 I57 G58 K59 T60 T61 Y209 I217 R221 A253 R254
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003688 DNA replication origin binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006260 DNA replication

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Molecular Function
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Biological Process
External links
PDB RCSB:1w5t, PDBe:1w5t, PDBj:1w5t
PDBsum1w5t
PubMed15465044
UniProtQ9YFU8|CDC62_AERPE ORC1-type DNA replication protein 2 (Gene Name=orc2)

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