Structure of PDB 6sul Chain C Binding Site BS03

Receptor Information
>6sul Chain C (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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6sul Chain C Residue 406 [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)		I32 E36 N37 V39 I50 K52 K111 A112 K116 H204 G206 N207 H209 F218 D219
Binding residue
(residue number reindexed from 1)		I32 E36 N37 V39 I50 K52 K111 A112 K116 H204 G206 N207 H209 F218 D219
Annotation score3
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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