Structure of PDB 3b5j Chain A Binding Site BS01

Receptor Information
>3b5j Chain A (length=243) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHDITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRAGSGKSTLTKL
IQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIIDNIS
LANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQRQRI
AIARALVNNPKILIFDEATSALDYESEHVIMRNMHKICKGRTVIIIAHRL
STVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLYQLQSD
Ligand information
Ligand ID12D
InChIInChI=1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/t7-,8-,11-,12-,15-,16-/m1/s1
InChIKeyWYOHYTDXVJMKHS-BENPRDFYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)C5=CC([N+]([O-])=O)=CC([N+]([O-])=O)C35OC4C(OC(n1c2ncnc(N)c2nc1)C4O3)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[C@@]5(O4)[C@@H](C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)[CH](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OC5(O4)C(C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)[C@@H](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
FormulaC16 H16 N8 O16 P2
Name2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
ChEMBL
DrugBank
ZINCZINC000195770735
PDB chain3b5j Chain A Residue 708 [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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PDB3b5j Water-mediated protein-fluorophore interactions modulate the affinity of an ABC-ATPase/TNP-ADP complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y477 I484 G505 S506 G507 K508 S509 T510
Binding residue
(residue number reindexed from 1)		Y13 I20 G41 S42 G43 K44 S45 T46
Annotation score2
Binding affinityMOAD: Kd=2.1uM
PDBbind-CN: -logKd/Ki=5.68,Kd=2.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:3b5j, PDBe:3b5j, PDBj:3b5j
PDBsum3b5j
PubMed18155559
UniProtP08716|HLYBP_ECOLX Alpha-hemolysin translocation ATP-binding protein HlyB (Gene Name=hlyB)

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