Structure of PDB 6cyz Chain B Binding Site BS01

Receptor Information
>6cyz Chain B (length=295) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVLPAGLATTVLVPASSANLGPGFDSLGIALSLYDEIEVNTTESGLKVA
VEGQGAGEVPLDGSHLVVRAIERGLAAGGAAAPGLIVQCHNKIPHSRGLG
SSAAAAVAGLGVANGLLAKAGRAVLSDDVLVQLASEFEGHPDNAAASVLG
GAVVSWSETTPIYAATRLDVHPDIKIVAAIPETRVLLPQAVTHVDARFNI
SRVALLTVALTARPDLLMTATEDRLHQPQRASAMPASADVLAYLRSQGVA
AVLSGAGPAVLALTTVDLPDSAVKYAEDQGFSLVAMAVSAGVSVR
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 chain6cyz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6cyz Mycobacterial homoserine kinase ThrB
Resolution2.04 Å
Binding residue
(original residue number in PDB)		V60 H66 H96 S97 G99 L100 G101 S102 S103
Binding residue
(residue number reindexed from 1)		V59 H65 H95 S96 G98 L99 G100 S101 S102
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.39: homoserine kinase.
Gene Ontology
Molecular Function
GO:0004413 homoserine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006566 threonine metabolic process
GO:0009088 threonine biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6cyz, PDBe:6cyz, PDBj:6cyz
PDBsum6cyz
PubMed
UniProtB1MLU6|KHSE_MYCA9 Homoserine kinase (Gene Name=thrB)

[Back to BioLiP]