Structure of PDB 1mv5 Chain A Binding Site BS01

Receptor Information
>1mv5 Chain A (length=242) Species: 1358 (Lactococcus lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSARHVDFAYDDSEQILRDISFEAQPNSIIAFAGPSGGGKSTIFSLLER
FYQPTAGEITIDGQPIDNISLENWRSQIGFVSQDSAIMAGTIRENLTYGL
EGDYTDEDLWQVLDLAFARSFVENMPDQLNTEVGERGVKISGGQRQRLAI
ARAFLRNPKILMLDEATASLDSESESMVQKALDSLMKGRTTLVIAHRLST
IVDADKIYFIEKGQITGSGKHNELVATHPLYAKYVSEQLTVG
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 chain1mv5 Chain A Residue 601 [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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PDB1mv5 Crystal structure of LmrA ATP-binding domain reveals the two-site alternating mechanism at molecular level
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y352 I358 G379 G380 G381 K382 S383 T384
Binding residue
(residue number reindexed from 1)		Y11 I17 G38 G39 G40 K41 S42 T43
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.2: ABC-type xenobiotic transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:1mv5, PDBe:1mv5, PDBj:1mv5
PDBsum1mv5
PubMed
UniProtQ9CHL8|LMRA_LACLA Multidrug resistance ABC transporter ATP-binding and permease protein (Gene Name=lmrA)

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