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Structure of PDB 9au3 Chain A Binding Site BS02

Receptor Information
>9au3 Chain A (length=414) Species: 1877 (Micromonospora echinospora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIIANADGCTPYEVARGVTIVRGEGAYVYDAEGRGLIDLSNSFGSVMLGH
QDPVVTEAVLKTVRSGVPAAASLDLQNHLAEQIAGDLPGDQRVAFFKTGT
AATRAAASAARQVTGKRLIASCGYHGYDLMWEFTPPGQPNSEDVLHCYHL
PELIDQVLDKHAHELAAVIIAPDYIHVSPEYIADLFERCERVGVVTIADE
VKHGYRLRQGASVTEASVVADMYTYAKGISNGWPLSCVAGDERFLKPLAE
FVSTLTFEAPSFAAASATLDRLAELDVQAQLAIDGARFVSEAAKMISTRD
LPIEMAGTGAAFQFVCAEEVEEVLLPHALAEGLILEPSDQQYPSACFRGE
VVDDALERLDRALTTMAAARPDLVGREVTQLDRVNAAFCQMDGLPGRPDG
WSLDQCVEYVTAQL
Ligand information
Ligand IDGET
InChIInChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyBRZYSWJRSDMWLG-DJWUNRQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O
CACTVS 3.341CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH]([CH](C)O)[CH](O)[CH](O)[CH]3N)[CH]2O
OpenEye OEToolkits 1.5.0CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O
ACDLabs 10.04O(C2C(O)C(OC1OC(C(O)C)C(O)C(O)C1N)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
CACTVS 3.341CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O
FormulaC20 H40 N4 O10
NameGENETICIN;
G418
ChEMBLCHEMBL215226
DrugBankDB04263
ZINCZINC000043543817
PDB chain9au3 Chain A Residue 502 [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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PDB9au3 Structural and Functional Basis of GenB2 Isomerase Activity from Gentamicin Biosynthesis.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		C9 F43 Y124 F133 K202 D339 Y342 Q390 D392
Binding residue
(residue number reindexed from 1)		C9 F43 Y124 F133 K202 D339 Y342 Q390 D392
Annotation score1
External links

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