Structure of PDB 8i49 Chain B Binding Site BS01

Receptor Information
>8i49 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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8i49 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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PDB8i49 Acyl-ACP Synthetase structure bound to ATP
Resolution2.41 Å
Binding residue
(original residue number in PDB)		G177 G296 A297 A298 Y318 G319 M320 S321 D411 R426
Binding residue
(residue number reindexed from 1)		G174 G293 A294 A295 Y315 G316 M317 S318 D408 R423
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links