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Structure of PDB 8jyu Chain B Binding Site BS01

Receptor Information
>8jyu Chain B (length=530) Species: 669 (Vibrio harveyi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVNDPSNYQLLIKNLLFSPVAFNPEQEIVYANHRRHSYKTFHDRVRQFAN
ALTKMGVKKGDTVAVMDYDSHRYLECYFAIPMIGAKLHMINVRLSPEQIL
YTIDHAEDDIILIHEEFLPILDQIKGRIDTVTRYVVLRDDEECEYERLLE
QESTEYNFPDFDENTVATTFYTTGTTGFPKGVFFTHRQLVLHTMGILSTI
GTNASQGRLHQGDIYMPITPMFHVHAWGLPYMATMLGVKQVYPGKYVPDV
LLNLIEQEKVTFSHCVPTILHLLLSSPKSKAMDFSGWKVVIGGAALPKAL
CKSALERDIDVFAGYGMSETGPILSIVQLTPEQLELDVDQQAEYRSKTGK
KVALVEAYIVDEDMNKLPHDGETAGEIVVRAPWLTPNYYKDNKNSKALWR
GGYLHTGDVAHIDDEGFIKITDRVKDMIKISGEWVSSLELEDILHQHQSV
SEVAVIGMPHNKWGEVPLALVTLKEDAQVTEKELLGFAKDFINKGILARE
ALLLKVKIVDEIAKTSVGKVDKKELRKLHL
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 chain8jyu Chain B Residue 602 [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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PDB8jyu Acyl-ACP Synthetase structure bound to Decanoyl-AMP
Resolution2.19 Å
Binding residue
(original residue number in PDB)		H226 G296 A297 A298 G317 Y318 G319 M320 S321 D411 R426
Binding residue
(residue number reindexed from 1)		H223 G293 A294 A295 G314 Y315 G316 M317 S318 D408 R423
Annotation score4
External links

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