Structure of PDB 3gd7 Chain A Binding Site BS02

Receptor Information
>3gd7 Chain A (length=378) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIWPSGGQMTVKDLTAKYTEGGNAILENISFSISPGQRVGLLGRTGSGKS
TLLSAFLRLLNTEGEIQIDGVSWDSITLEQWRKAFGVIPQKVFIFSGTFR
KNLDPNAAHSDQEIWKVADEVGLRSVIEQFPGKLDFVLVDGGCVLSHGHK
QLMCLARSVLSKAKILLLDEPSAHLDPVTYQIIRRTLKQAFADCTVILCE
ARIEAMLECDQFLVIEENKVRQYDSILELYHYPADRFVAGFIGSPKMNFL
PVKVTATAIDQVQVELPMPNRQQVWLPVESRDVQVGANMSLGIRPEHLLP
SDIADVILEGEVQVVEQLGNETQIHIQIPSIRQNLVYRQNDVVLVEEGAT
FAIGLPPERCHLFREDGTACRRLHKEPG
Ligand information
Ligand IDB44
InChIInChI=1S/C18H24N5O13P3/c24-14-12(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
InChIKeyPSPRNONTFBJUDQ-SCFUHWHPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCCc3ccccc3)C(O)C4O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
FormulaC18 H24 N5 O13 P3
NameN-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
ChEMBL
DrugBank
ZINCZINC000058631995
PDB chain3gd7 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3gd7 Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP)
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F1294 F1296
Binding residue
(residue number reindexed from 1)		F93 F95
Annotation score3
Enzymatic activity
Enzyme Commision number 5.6.1.6: channel-conductance-controlling ATPase.
7.5.2.1: ABC-type maltose transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0043190 ATP-binding cassette (ABC) transporter complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3gd7, PDBe:3gd7, PDBj:3gd7
PDBsum3gd7
PubMed
UniProtP13569|CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (Gene Name=CFTR);
P68187|MALK_ECOLI Maltose/maltodextrin import ATP-binding protein MalK (Gene Name=malK)

[Back to BioLiP]