Structure of PDB 6sum Chain A Binding Site BS03

Receptor Information

>6sum Chain A (length=335) Species: 293387 (Bacillus altitudinis)

MHKEVKARYDEQMVLKKAALLYHFQPEQVTFLADAENYVYEYTDEKGSSY
ILKITHTIRRSSTYILGEMDWIRYLSQHGISVAKPVLSARGKDVEAIPDQ
AGGAFLLRVYEKAPGRKVTEADWNGQLFQALGAYTGRMHQTTKQYQVKDP
RYKRQEWYEEEQLKLETYIPSDQTVVLQRKDELMQKLHQLRISKDVYGLV
HADLHHGNFHYHQGEIIAFDFDDCGYHWFINDISILLYNVLWYPVIPYED
KAEFTGEFMSHFLKGYRQENELDDAWLATIPDFLMLRHMLIYGLLHQAFD
LRTLSADESAMLARFRKEIEDKTPITPFDFHQLTT

Ligand information

• Ligand ID: UAM
• InChI: InChI=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
• InChIKey: DCPWYLSPIAHJFU-YKRRISCLSA-N
• SMILES:
  ACDLabs 12.01: O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(cccc1O)C2)CC(C)C
  CACTVS 3.385: CC(C)C[CH](NC(=O)[CH](O)[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2C(=O)O1
  OpenEye OEToolkits 1.7.6: CC(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 3.385: CC(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 1.7.6: CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)O
• Formula: C20 H29 N3 O7
• Name: Amicoumacin A
• ChEMBL: CHEMBL3799391
• ZINC: ZINC000014417871
• PDB chain: 6sum Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sum A kinase bioscavenger provides antibiotic resistance by extremely tight substrate binding.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): E36 E160 Q162 D203 H205 H206 G207 D223 N239 W242 Y243 I291 L294
• Binding residue (residue number reindexed from 1): E36 E160 Q162 D203 H205 H206 G207 D223 N239 W242 Y243 I291 L294
• Annotation score: 1

External links

• PDB: RCSB:6sum, PDBe:6sum, PDBj:6sum
• PDBsum: 6sum
• PubMed: 32637600