Structure of PDB 3hgm Chain D Binding Site BS01

Receptor Information
>3hgm Chain D (length=141) Species: 2746 (Halomonas elongata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFNRIMVPVDGSKGAVKALEKGVGLQQLTGAELYILCVFKHASLSMARPQ
LDIPDDALKDYATEIAVQAKTRATELGVPADKVRAFVKGGRPSRTIVRFA
RKRECDLVVIGAQGTNGDKSLLLGSVAQRVAGSAHCPVLVV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3hgm Chain D Residue 148 [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]
PDB3hgm Structure and function of the universal stress protein TeaD and its role in regulating the ectoine transporter TeaABC of Halomonas elongata DSM 2581(T)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P8 V9 D10 A15 V38 I116 G117 Q119 G120 N122 G123 G130 S131 V132
Binding residue
(residue number reindexed from 1)		P8 V9 D10 A15 V38 I110 G111 Q113 G114 N116 G117 G124 S125 V126
Annotation score4
Binding affinityMOAD: Kd=0.8uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3hgm, PDBe:3hgm, PDBj:3hgm
PDBsum3hgm
PubMed20113006
UniProtE1VBK4|TEAD_HALED TRAP-T-associated universal stress protein TeaD (Gene Name=teaD)

[Back to BioLiP]