Structure of PDB 8q72 Chain A Binding Site BS01

Receptor Information
>8q72 Chain A (length=750) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNQVSGLAGKESFILTRIELFNWGGFHGLHQAAIHQDGTAVIGPTGSGKT
TLVDALMTLLCANPRYNLASTGGHESDRDLISYVRGVSGPGDGGEGQSHI
ARPGKTVTGIAATLEREGKQVRLGALLWFDSTSSSVTDMKRLWLFSDNPG
QTLEHWLNVYHEGGTRLLRQMEKEAIGLWTYPNKKQYLARLRDFFEVGEN
AFTLLNRAAGLKQLNSIDEIFRELVLDDHSAFDRAAEVANSFDGLTEIHQ
ELETARKQQQSLQPVALSWEKYQKQERQLADWLTLESLLPLWFAQQASHL
WREKINLLNARLAEAQTSEEQLQSQLDLQKKVVSDCMQRYLQVDSDASVA
KAKLDEAQTIESELDKQLRAANKVTNVLDTELTLARAAERKAQQTAQQGM
KEEERELCASHFPVVTLEQLPDIRDLERQHERGIQHEIERVKAELHRLNI
ELTKRMSEAKRVDTGALVEAGADLDDIPVYLQRLQELTEEALPEKLNRFL
DYLNRSSDDGVTQLLSHIEHEVLVIEERLNELNETMFRVDFQPDRYLRLD
TKKVVHESLRTLEKAQRQLNAARFVDDNGESHYKALQVLVAQLRDACERN
RTLGAKALLDPRFRLEFAVSVMDRQSGNVIESRTGSQGGSGGEKEIIASY
VLTASLSYALCPAGSRYPLFGTIILDEAFSRSSHAVAGRIIAALREFGLH
AVFITPNKEMRLLRDHTRSAIVVHRRGQNSNMASLSWEELERHYQRRGNA
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 chain8q72 Chain A Residue 1101 [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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PDB8q72 Structural basis for plasmid restriction by SMC JET nuclease.
Resolution4.17 Å
Binding residue
(original residue number in PDB)		G46 S47 G48 K49 T50 T51 D77 R78 S88 P90 G91 R1070
Binding residue
(residue number reindexed from 1)		G46 S47 G48 K49 T50 T51 D77 R78 S88 P90 G91 R725
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links