Structure of PDB 2r6g Chain A Binding Site BS01

Receptor Information
>2r6g Chain A (length=371) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASVQLQNVTKAWGEVVVSKDINLDIHEGEFVVFVGPSGCGKSTLLRMIAG
LETITSGDLFIGEKRMNDTPPAERGVGMVFQSYALYPHLSVAENMSFGLK
LAGAKKEVINQRVNQVAEVLQLAHLLDRKPKALSGGQRQRVAIGRTLVAE
PSVFLLDQPLSNLDAALRVQMRIEISRLHKRLGRTMIYVTHDQVEAMTLA
DKIVVLDAGRVAQVGKPLELYHYPADRFVAGFIGSPKMNFLPVKVTATAI
DQVQVELPMPNRQQVWLPVESRDVQVGANMSLGIRPEHLLPSDIADVILE
GEVQVVEQLGNETQIHIQIPSIRQNLVYRQNDVVLVEEGATFAIGLPPER
CHLFREDGTACRRLHKEPGVA
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 chain2r6g Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r6g Crystal structure of a catalytic intermediate of the maltose transporter.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W13 V18 S38 G39 G41 K42 S43 T44 Q82 Q159 H192
Binding residue
(residue number reindexed from 1)		W12 V17 S37 G38 G40 K41 S42 T43 Q81 Q158 H191
Annotation score5
Enzymatic activity
Enzyme Commision number 7.5.2.1: ABC-type maltose transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015423 ABC-type maltose transporter activity
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
GO:0140297 DNA-binding transcription factor binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0008643 carbohydrate transport
GO:0015768 maltose transport
GO:0034763 negative regulation of transmembrane transport
GO:0042956 maltodextrin transmembrane transport
GO:0055085 transmembrane transport
GO:1902344 negative regulation of maltose transport
GO:1904981 maltose transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0032991 protein-containing complex
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
GO:1990060 maltose transport complex
GO:1990154 enzyme IIA-maltose transporter complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2r6g, PDBe:2r6g, PDBj:2r6g
PDBsum2r6g
PubMed18033289
UniProtP68187|MALK_ECOLI Maltose/maltodextrin import ATP-binding protein MalK (Gene Name=malK)

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