Structure of PDB 3gd7 Chain B Binding Site BS01

Receptor Information
>3gd7 Chain B (length=377) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IWPSGGQMTVKDLTAKYTEGGNAILENISFSISPGQRVGLLGRTGSGKST
LLSAFLRLLNTEGEIQIDGVSWDSITLEQWRKAFGVIPQKVFIFSGTFRK
NLDPNAAHSDQEIWKVADEVGLRSVIEQFPGKLDFVLVDGGCVLSHGHKQ
LMCLARSVLSKAKILLLDEPSAHLDPVTYQIIRRTLKQAFADCTVILCEA
RIEAMLECDQFLVIEENKVRQYDSILELYHYPADRFVAGFIGSPKMNFLP
VKVTATAIDQVQVELPMPNRQQVWLPVESRDVQVGANMSLGIRPEHLLPS
DIADVILEGEVQVVEQLGNETQIHIQIPSIRQNLVYRQNDVVLVEEGATF
AIGLPPERCHLFREDGTACRRLHKEPG
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
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PDB3gd7 Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP)
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y1219 T1246 G1247 G1249 K1250 S1251 T1252
Binding residue
(residue number reindexed from 1)		Y17 T44 G45 G47 K48 S49 T50
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

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Molecular Function
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Biological Process
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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)

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