Structure of PDB 6sul Chain B Binding Site BS02

Receptor Information
>6sul Chain B (length=334) Species: 1408 (Bacillus pumilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHKDVKAIYEESKILDEATHLYGVQRSDIHFIADAENYVYELKKDGESFI
LKITHTIRRSPDYILGEMEWLHHLAKGGLSVAKPIASLNGRDIEQVDDGQ
GGSFLLRVYEKAPGHKVEEADWNDELFYALGQYTGRMHKLTKSYQLSDPR
YKRQEWDEEEQLKLRKYVPADQTLVFEQADRLMEKLAKLPKNQDTYGLVH
ADLHHGNFHWDQGKITTFDFDDIGYNWFMNDISILLYNVLWYPVIPYEDK
AAFAGNFMKQFLKGYREENELGDEWLAYIPDFLRLRHVLIYGLLHQAFDL
ATIGDEEKAMLASFRSDIEQAAPITTFDFTKLSQ
Ligand information
Ligand IDUAM
InChIInChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1
InChIKeyDCPWYLSPIAHJFU-YKRRISCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(cccc1O)C2)CC(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](O)[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C(=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N)N)O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)O
FormulaC20 H29 N3 O7
NameAmicoumacin A
ChEMBLCHEMBL3799391
DrugBank
ZINCZINC000014417871
PDB chain6sul Chain B Residue 405 [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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PDB6sul A kinase bioscavenger provides antibiotic resistance by extremely tight substrate binding.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		E36 E159 Q161 D202 H204 H205 G206 D222 N238 W241 Y242 I290 L293
Binding residue
(residue number reindexed from 1)		E36 E159 Q161 D202 H204 H205 G206 D222 N238 W241 Y242 I290 L293
Annotation score5
Binding affinityMOAD: Kd=80nM
Enzymatic activity
Enzyme Commision number 2.7.1.230: amicoumacin kinase.
Gene Ontology
Molecular Function
GO:0004413 homoserine kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0009088 threonine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sul, PDBe:6sul, PDBj:6sul
PDBsum6sul
PubMed32637600
UniProtA8FAR5

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