Structure of PDB 4q4a Chain A Binding Site BS01

Receptor Information
>4q4a Chain A (length=572) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGGSKTLARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVDEGIARG
DFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVL
SFSISNVNRFHTSSLITRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVM
AVSINVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRE
NLLGVRVVRAFRREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIV
NMGMIAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIV
RASASAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDP
VLSGVNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRVEVDELDV
RTVKLKDLRGHISAVPQETVLFSGTIKENLKWGREDATDDEIVEAAKIAQ
IHDFIISLPEGYDSRVERGGRNFSGGQKQRLSIARALVKKPKVLILDDCT
SSVDPITEKRILDGLKRYTKGCTTFIITQKIPTALLADKILVLHEGKVAG
FGTHKELLEHCKPYREIYESQF
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 chain4q4a Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q4a Structural basis for allosteric cross-talk between the asymmetric nucleotide binding sites of a heterodimeric ABC exporter.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N105 Y341 V348 T368 G369 G371 K372 S373 T374 Q414
Binding residue
(residue number reindexed from 1)		N108 Y344 V351 T371 G372 G374 K375 S376 T377 Q417
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0046872 metal ion binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4q4a, PDBe:4q4a, PDBj:4q4a
PDBsum4q4a
PubMed25030449
UniProtQ9WYC3

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