Structure of PDB 6cvl Chain D Binding Site BS02

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 D Residue 404 [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)		F11 Q13 I18 S40 G41 A42 G43 K44 S45 T46 H199
Binding residue
(residue number reindexed from 1)		F12 Q14 I19 S41 G42 A43 G44 K45 S46 T47 H200
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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