Structure of PDB 4bbj Chain A Binding Site BS02

Receptor Information
>4bbj Chain A (length=664) Species: 91891 (Legionella pneumophila subsp. pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVSPEYLDMRRRFWIALMLTIPVVILEMGGHGLKHFISGNGSSWIQLLLA
TPVVLWGGWPFFKRGWQSLKTGQLNMFTLIAMGIGVAWIYSMVAVLWPGV
FPHAFRSQEGVVAVYFEAAAVITTLVLLGQVLELKAREQTGSAIRALLKL
VPESAHRIKEDGSEEEVSLDNVAVGDLLRVRPGEKIPVDGEVQEGRSFVD
ESMVTGEPIPVAKEASAKVIGATINQTGSFVMKALHVGSDTMLARIVQMV
SDAQRSRAPIQRLADTVSGWFVPAVILVAVLSFIVWALLGPQPALSYGLI
AAVSVLIIACPCALGLATPMSIMVGVGKGAQSGVLIKNAEALERMEKVNT
LVVDKTGTLTEGHPKLTRIVTDDFVEDNALALAAALEHQSEHPLANAIVH
AAKEKGLSLGSVEAFEAPTGKGVVGQVDGHHVAIGNARLMQEHGGDNAPL
FEKADELRGKGASVMFMAVDGKTVALLVVEDPIKSSTPETILELQQSGIE
IVMLTGDSKRTAEAVAGTLGIKKVVAEIMPEDKSRIVSELKDKGLIVAMA
GDGVNDAPALAKADIGIAMGTGTDVAIESAGVTLLHGDLRGIAKARRLSE
STMSNIRQNLFFAFIYNVLGVPLAAGVLYPLTGLLLSPMIAAAAMALSSV
SVIINALRLKRVTL
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4bbj Chain A Residue 800 [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]
PDB4bbj Copper-Transporting P-Type Atpases Use a Unique Ion-Release Pathway
Resolution2.75 Å
Binding residue
(original residue number in PDB)		E459 H464 G492 G494 M537
Binding residue
(residue number reindexed from 1)		E387 H392 G420 G422 M465
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D426 D624 D628
Catalytic site (residue number reindexed from 1) D354 D552 D556
Enzyme Commision number 7.2.2.8: P-type Cu(+) transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0005215 transporter activity
GO:0005507 copper ion binding
GO:0005524 ATP binding
GO:0015662 P-type ion transporter activity
GO:0016887 ATP hydrolysis activity
GO:0019829 ATPase-coupled monoatomic cation transmembrane transporter activity
GO:0043682 P-type divalent copper transporter activity
GO:0046872 metal ion binding
GO:0140581 P-type monovalent copper transporter activity
Biological Process
GO:0006812 monoatomic cation transport
GO:0006825 copper ion transport
GO:0006878 intracellular copper ion homeostasis
GO:0055070 copper ion homeostasis
GO:0060003 copper ion export
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bbj, PDBe:4bbj, PDBj:4bbj
PDBsum4bbj
PubMed24317491
UniProtQ5ZWR1|COPA_LEGPH Copper-exporting P-type ATPase (Gene Name=copA)

[Back to BioLiP]