Structure of PDB 3a1d Chain B Binding Site BS01

Receptor Information
>3a1d Chain B (length=272) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERE
LLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGI
LVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSD
TLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPH
QKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDI
VLIRDDLRDVVAAIQLSRKTMS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3a1d Chain B Residue 997 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a1d Nucleotide recognition by CopA, a Cu+-transporting P-type ATPase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E457 H462 I464 G490 E491 G492 G501 N502 V532 G573 D574
Binding residue
(residue number reindexed from 1)		E59 H64 I66 G92 E93 G94 G103 N104 V134 G175 D176
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D424 D618 D622
Catalytic site (residue number reindexed from 1) D26 D220 D224
Enzyme Commision number 7.2.2.8: P-type Cu(+) transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005215 transporter activity
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3a1d, PDBe:3a1d, PDBj:3a1d
PDBsum3a1d
PubMed19478797
UniProtO29777|COPA_ARCFU Probable copper-exporting P-type ATPase (Gene Name=copA)

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