Structure of PDB 2w3x Chain A Binding Site BS01

Receptor Information
>2w3x Chain A (length=141) Species: 1877 (Micromonospora echinospora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRYYEYRHVVGFEETNLVGNVYYVNYLRWQGRCREMFLYEHAPEILDELR
ADLKLFTLKAECEFFAELAPFDRLAVRMRLVELTQTQMELGFDYLRLGGD
DLLVARGRQRIACMRGPNGRTEPVRVPAGLVRAFAPFRSAT
Ligand information
Ligand IDJEF
InChIInChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1
InChIKeyICCXIDTYQFYPNV-RUMGZKRTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N
ACDLabs 10.04O(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)CC(OCCOC)C
OpenEye OEToolkits 1.5.0C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N
CACTVS 3.341COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N
OpenEye OEToolkits 1.5.0CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOC)N
FormulaC30 H63 N O10
NameO-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
JEFFAMINE
ChEMBL
DrugBank
ZINC
PDB chain2w3x Chain A Residue 1147 [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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PDB2w3x Structure and Catalytic Mechanism of the Thioesterase Cale7 in Enediyne Biosynthesis.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F59 L61
Binding residue
(residue number reindexed from 1)		F56 L58
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links