Structure of PDB 1q12 Chain B Binding Site BS02

Receptor Information
>1q12 Chain B (length=367) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLQNVTKAWGEVVVSKDINLDIHEGEFVVFVGPSGCGKSTLLRMIAGLE
TITSGDLFIGEKRMNDTPPAERGVGMVFQSYALYPHLSVAENMSFGLKLA
GAKKEVINQRVNQVAEVLQLAHLLDRKPKALSGGQRQRVAIGRTLVAEPS
VFLLDEPLSNLDAALRVQMRIEISRLHKRLGRTMIYVTHDQVEAMTLADK
IVVLDAGRVAQVGKPLELYHYPADRFVAGFIGSPKMNFLPVKVTATAIDQ
VQVELPMPNRQQVWLPVESRDVQVGANMSLGIRPEHLLPSDIADVILEGE
VQVVEQLGNETQIHIQIPSIRQNLVYRQNDVVLVEEGATFAIGLPPERCH
LFREDGTACRRLHKEPG
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 chain1q12 Chain B Residue 382 [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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PDB1q12 A tweezers-like motion of the ATP-binding cassette dimer in an ABC transport cycle
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W13 S38 G39 C40 G41 K42 S43 T44 H192
Binding residue
(residue number reindexed from 1)		W10 S35 G36 C37 G38 K39 S40 T41 H189
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:1q12, PDBe:1q12, PDBj:1q12
PDBsum1q12
PubMed14527411
UniProtP68187|MALK_ECOLI Maltose/maltodextrin import ATP-binding protein MalK (Gene Name=malK)

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