Structure of PDB 5w99 Chain A Binding Site BS01

Receptor Information
>5w99 Chain A (length=319) Species: 35762 (Planobispora rosea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TWRRFDVAYHDPDLDRLILAARPLLSESPGRSWFQRHWVRGPHLELWFDH
PEPSWERVREVLGTHLRAHPSRTRIDPDRLLPQHRRLALAEQIDEPLLPF
YDDNTLHRAVPRSRVHVLGSAAAEDLFHDFHAAASTAAFDQLDAVVAGES
RLGLAFELMIAAAHAHAEGGITGGFVSFRSHAEAFLAGAAGLRERWEAEY
RTRAEALRAQVAAVVTGTPRGRAWTGLLDGFAGRGDELIASGALTPDTEF
HRALRANRTWHDEVLRSPSFRRYRLLLNLTYLQMSRLGVTAVQRSLLCHF
AASAVEEEYGVSAIEIAVG
Ligand information
Ligand IDA1V
InChIInChI=1S/C20H12N6O4S4/c21-3-14-22-11(5-31-14)18-24-10(4-33-18)15-8(16-25-12(6-32-16)19(27)28)1-2-9(23-15)17-26-13(7-34-17)20(29)30/h1-2,4-7H,3,21H2,(H,27,28)(H,29,30)
InChIKeyYMFHXIFIYXCKLO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc(n4)CN)c5nc(cs5)C(=O)O
ACDLabs 12.01c2(nc(c1nc(CN)sc1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C(O)=O)n5
CACTVS 3.385NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O
FormulaC20 H12 N6 O4 S4
Name2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
ChEMBL
DrugBank
ZINC
PDB chain5w99 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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PDB5w99 Structural insights into enzymatic [4+2] aza-cycloaddition in thiopeptide antibiotic biosynthesis.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		E169 G174 V177 S178 S181 H182 L266 N269 T271 W272 V276 F282 R286 I328 G331
Binding residue
(residue number reindexed from 1)		E168 G173 V176 S177 S180 H181 L254 N257 T259 W260 V264 F270 R274 I316 G319
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.68,Kd=21uM
Enzymatic activity
Enzyme Commision number ?
External links