Structure of PDB 6cvl Chain D Binding Site BS01

Receptor Information
>6cvl Chain D (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
PEDYQERLQAEPFTDCVPMLRLEFTGQSVDAPLLSETARRFNVNNAIISA
QMDYAGGVKFGIMLTEMHGTQQDTQAAIAWLQEHHVKVEVLGYV
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6cvl Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cvl Noncanonical role for the binding protein in substrate uptake by the MetNI methionine ATP Binding Cassette (ABC) transporter.
Resolution2.953 Å
Binding residue
(original residue number in PDB)		N140 S142 Q145
Binding residue
(residue number reindexed from 1)		N141 S143 Q146
Annotation score4
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cvl, PDBe:6cvl, PDBj:6cvl
PDBsum6cvl
PubMed30352853
UniProtP30750|METN_ECOLI Methionine import ATP-binding protein MetN (Gene Name=metN)

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