Structure of PDB 3tui Chain H Binding Site BS01

Receptor Information
>3tui Chain H (length=344) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIKLSNITKVFHQGTRTIQALNNVSLHVPAGQIYGVIGASGAGKSTLIR
CVNLLERPTEGSVLVDGQELTTLSESELTKARRQIGMIFQHFNLLSSRTV
FGNVALPLELDNTPKDEVKRRVTELLSLVGLGDKHDSYPSNLSGGQKQRV
AIARALASNPKVLLCDQATSALDPATTRSILELLKDINRRLGLTILLITH
EMDVVKRICDCVAVISNGELIEQDTVSEVFSHPKTPLAQKFIQSTLHLDI
PEDYQERLQAEPFTDCVPMLRLEFTGQSVDAPLLSETARRFNVNNNIISA
QMDYAGGVKFGIMLTEMHGTQQDTQAAIAWLQEHHVKVEVLGYV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3tui Chain H Residue 2502 [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]
PDB3tui Inward facing conformations of the MetNI methionine ABC transporter: Implications for the mechanism of transinhibition.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F11 Q13 G41 A42 G43 K44 S45 T46
Binding residue
(residue number reindexed from 1)		F12 Q14 G42 A43 G44 K45 S46 T47
Annotation score5
Enzymatic activity
Enzyme Commision number 7.4.2.11: ABC-type methionine transporter.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015191 L-methionine transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0033232 ABC-type D-methionine transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
Biological Process
GO:0006865 amino acid transport
GO:0048473 D-methionine transmembrane transport
GO:1902475 L-alpha-amino acid transmembrane transport
GO:1903692 methionine import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0009276 Gram-negative-bacterium-type cell wall
GO:0016020 membrane
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
GO:1990197 methionine-importing ABC transporter complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3tui, PDBe:3tui, PDBj:3tui
PDBsum3tui
PubMed22095702
UniProtP30750|METN_ECOLI Methionine import ATP-binding protein MetN (Gene Name=metN)

[Back to BioLiP]