Structure of PDB 4bec Chain B Binding Site BS01

Receptor Information
>4bec Chain B (length=846) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFIVLDKYIKAEPTGDSYQSESDLERELIQDLRNQGYEFISVKSQSAML
ANVREQLQNLNGVVFNDSEWRRFTEQYLDNPSDGILDKTRKIHIDYICDF
IFDDERLENIYLIDKKNLMRNKVQIIQQFRYDVTILVNGLPLVQIELKKR
GVAIREAFNQIHRYSKESFNSENSLFKYLQLFVISNGTDTRYFANTTKRD
ANSFDFTMNWAKSDNTLIKDLKDFTATCFQKHTLLNVLVNYSVFDSSQTL
LVMRPYQIAATERILWKIKSSFTAKNWSKPESGGYIWHTTGSGKTLTSFK
AARLATELDFIDKVFFVVDRKDLDYQTMKEYQRFSPDSVNGSENTAGLKR
NLDKDDNKIIVTTIQKLNNLMKAESDLPVYNQQVVFIFDECHRSQFGEAQ
KNLKKKFKRYYQFGFTGTPIFPENALGSETTASVFGRELHSYVITDAIRD
EKVLKFKVDYNDVRPQFKSLETETDEKKLSAAENQQAFLHPMRIQEITQY
ILNNFRQKTHRTFPGSKGFNAMLAVSSVDAAKAYYATFKRLQEEAANKSA
TYKPLRIATIFSFAIGEISDETFDTSAMDSSAKEFLDAAIREYNSHFKTN
FSTDSNGFQNYYRDLAQRVKNQDIDLLIVVGMFLTGFDAPTLNTLFVDKN
LRYHGLMQAFSRTNRIYDATKTFGNIVTFRDLERSTIDAITLFGDKNTKN
VVLEKSYTEYMEGFTDAATGEAKRGFMTVVSELEQRFPDPTSIESEKEKK
DFVKLFGEYLRAENILQNYDEFATLKALQQIDLSDPVAVEKFKAEHYVDD
EKFAELQTIRLPADRKIQDYRSAYNDIRDWQRRWDDVVFEVDLLKS
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 chain4bec Chain B Residue 1887 [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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PDB4bec Functional Coupling of Duplex Translocation to DNA Cleavage in a Type I Restriction Enzyme.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		L270 V271 R273 Q276 T309 G310 G312 K313 T314 D664 R688 R691
Binding residue
(residue number reindexed from 1)		L251 V252 R254 Q257 T290 G291 G293 K294 T295 D638 R662 R665
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.21.3: type I site-specific deoxyribonuclease.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004519 endonuclease activity
GO:0005524 ATP binding
GO:0009035 type I site-specific deoxyribonuclease activity
Biological Process
GO:0006304 DNA modification
GO:0009307 DNA restriction-modification system

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bec, PDBe:4bec, PDBj:4bec
PDBsum4bec
PubMed26039067
UniProtP10486|T1R1_ECOLX Type I restriction enzyme EcoR124I/EcoR124II endonuclease subunit (Gene Name=hsdR)

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