Structure of PDB 7v36 Chain A Binding Site BS01

Receptor Information
>7v36 Chain A (length=280) Species: 249581 (Streptomyces ossamyceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTADLERARLGDDGLDFQDDAAQARAFAQGVFLLEIPEWLDLSAGDRFAR
QFFQGTGVEPYGKYRDLSSEHFGDELLGYHSRVDQLEQFLLERRFWGEVY
PSEIATLGEHLTLLSHRVLRSVLASAGIPEEDWHRASGGCSETNGSYHLT
FNHYRSAHQDIGLSSHKDDGFITVLRTTAQGLEVNRDDVWEKVPVDPACF
VVNFGLSMEILTSACVTPLSAIMHRVSHQNFDRSSFGHFSSSRCLPGADD
GIYRYLPSAGLERVCGSRELIEENDHEIYM
Ligand information
Ligand ID5P0
InChIInChI=1S/C12H20N2O5/c1-7(3-4-15)9-11(18)13-8(10(17)14-9)5-12(2,19)6-16/h5,7,9,15-16,19H,3-4,6H2,1-2H3,(H,13,18)(H,14,17)/b8-5-/t7-,9-,12+/m0/s1
InChIKeyQZEGJTNFYRTELG-PMSMWWAASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CCO)[CH]1NC(=O)C(NC1=O)=C[C](C)(O)CO
OpenEye OEToolkits 2.0.7CC(CCO)C1C(=O)NC(=CC(C)(CO)O)C(=O)N1
CACTVS 3.385C[C@@H](CCO)[C@@H]1NC(=O)/C(NC1=O)=C/[C@@](C)(O)CO
OpenEye OEToolkits 2.0.7C[C@@H](CCO)[C@H]1C(=O)N/C(=C\[C@](C)(CO)O)/C(=O)N1
FormulaC12 H20 N2 O5
Name(3Z,6S)-3-[(2R)-2-methyl-2,3-bis(oxidanyl)propylidene]-6-[(2S)-4-oxidanylbutan-2-yl]piperazine-2,5-dione
ChEMBL
DrugBank
ZINC
PDB chain7v36 Chain A Residue 401 [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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PDB7v36 The complex structure of SoBcmB and its intermediate product
Resolution1.96009 Å
Binding residue
(original residue number in PDB)		Q120 H180 T182 D200 D201 F271 I303 D307 Y311
Binding residue
(residue number reindexed from 1)		Q88 H148 T150 D168 D169 F239 I271 D275 Y279
Annotation score1
External links