Structure of PDB 6ihk Chain B Binding Site BS01

Receptor Information
>6ihk Chain B (length=533) Species: 644107 (Ruegeria lacuscaerulensis ITI-1157) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGQMMTQPLLISSLIDHAARYHGQTEIVSVETDGTVTRTNWGEIAANAR
RMGSALTKLGLQPQDRIGTLAWNNRRHLEIYYAASGAGFVCHTINPRLFP
EQLVYIINHAQDRVLFFDATFLPLVAAIRDQLTEVKHFVLMGPRNEDALQ
QIPGLEFYDELIETGDTDFEWPVFDENTASSLCYTSGHPKGVLYSHRSTV
LHSFASNTRDVIGYSAMDVVMPVVPMFHVNAWGSPYGCAMSGAQMVLPGP
DLHGEALVNLIDTYGVTLAMGVPTIWQGLLAHAAKCGTKLESLERTVIGG
AACPPSMIATFREKYGVDTVHAWGMSEMSPLGTANIPLAKHRKLPIEEQH
KLRENQGRPPFGVELKIVDDDGNDLPHDGVTQGDLMVRGHWVLDSYFQLK
DQELLQDGWFATGDVATLDPDGYMTIRDRSKDIIKSGGEWISSVELENIA
VAHPKLATAAVIGVPHPKWDERPLLVAVKAEGEDPSEAELLEFFDGKIAK
WQVPDKVVFVDALPLNATGKVLKRKLRDEFKDA
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 chain6ihk Chain B Residue 601 [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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PDB6ihk Mechanistic insight into 3-methylmercaptopropionate metabolism and kinetical regulation of demethylation pathway in marine dimethylsulfoniopropionate-catabolizing bacteria.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		H231 G303 A304 A305 H324 A325 W326 G327 M328 S329 Q359 D417 R432 K523
Binding residue
(residue number reindexed from 1)		H228 G300 A301 A302 H321 A322 W323 G324 M325 S326 Q356 D414 R429 K520
Annotation score4
External links