Structure of PDB 3puy Chain A Binding Site BS02

Receptor Information
>3puy 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
PSVFLLDEPLSNLDAALRVQMRIEISRLHKRLGRTMIYVTHDQVEAMTLA
DKIVVLDAGRVAQVGKPLELYHYPADRFVAGFIGSPKMNFLPVKVTATAI
DQVQVELPMPNRQQVWLPVESRDVQVGANMSLGIRPEHLLPSDIADVILE
GEVQVVEQLGNETQIHIQIPSIRQNLVYRQNDVVLVEEGATFAIGLPPER
CHLFREDGTACRRLHKEPGVA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3puy Chain A Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3puy Crystal structure of the maltose transporter in a pretranslocation intermediate state.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		W13 S38 G39 C40 G41 K42 S43 T44 Q82 E159 H192
Binding residue
(residue number reindexed from 1)		W12 S37 G38 C39 G40 K41 S42 T43 Q81 E158 H191
Annotation score3
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3puy, PDBe:3puy, PDBj:3puy
PDBsum3puy
PubMed21566157
UniProtP68187|MALK_ECOLI Maltose/maltodextrin import ATP-binding protein MalK (Gene Name=malK)

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