Structure of PDB 8as8 Chain B Binding Site BS01

Receptor Information
>8as8 Chain B (length=597) 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
ELETARKQQQSLQPVALSWEKYQKQERQLADWLEIERVKAELHRLNIELT
KRMSEAKRVDTGALVEAGADLDDIPVYLQRLQELTEEALPEKLNRFLDYL
NRSSDDGVTQLLSHIEHEVLVIEERLNELNETMFRVDFQPDRYLRLDTKK
VVHESLRTLEKAQRQLNAARFVDDNGESHYKALQVLVAQLRDACERNRTL
GAKALLDPRFRLEFAVSVMDRQSGNVIESRTGSQGGSGGEKEIIASYVLT
ASLSYALCPAGSRYPLFGTIILDEAFSRSSHAVAGRIIAALREFGLHAVF
ITPNKEMRLLRDHTRSAIVVHRRGQNSNMASLSWEELERHYQRRGNA
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 chain8as8 Chain B 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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PDB8as8 DNA-measuring Wadjet SMC ATPases restrict smaller circular plasmids by DNA cleavage.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G46 S47 G48 K49 T50 T51 R78 S82 V87 G89
Binding residue
(residue number reindexed from 1)		G46 S47 G48 K49 T50 T51 R78 S82 V87 G89
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links