Structure of PDB 6ijb Chain B Binding Site BS01

Receptor Information
>6ijb Chain B (length=538) 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
QIPGLEFYDELIETGDTDFEWPVFDENTASSLCYTSGTTGHPKGVLYSHR
STVLHSFASNTRDVIGYSAMDVVMPVVPMFHVNAWGSPYGCAMSGAQMVL
PGPDLHGEALVNLIDTYGVTLAMGVPTIWQGLLAHAAKCGTKLESLERTV
IGGAACPPSMIATFREKYGVDTVHAWGMSEMSPLGTANIPLAKHRKLPIE
EQHKLRENQGRPPFGVELKIVDDDGNDLPHDGVTQGDLMVRGHWVLDSYF
QLKDQELLQDGWFATGDVATLDPDGYMTIRDRSKDIIKSGGEWISSVELE
NIAVAHPKLATAAVIGVPHPKWDERPLLVAVKAEGEDPSEAELLEFFDGK
IAKWQVPDKVVFVDALPLNATGAVLKRKLRDEFKDALT
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6ijb Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ijb Mechanistic insight into 3-methylmercaptopropionate metabolism and kinetical regulation of demethylation pathway in marine dimethylsulfoniopropionate-catabolizing bacteria.
Resolution2.111 Å
Binding residue
(original residue number in PDB)		G303 A304 A305 H324 W326 G327 M328 S329 Q359 D417
Binding residue
(residue number reindexed from 1)		G303 A304 A305 H324 W326 G327 M328 S329 Q359 D417
Annotation score4
External links