Structure of PDB 3a1e Chain B Binding Site BS01

Receptor Information
>3a1e 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
LLRLAAIAERRSEQPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGI
LVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSD
TLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPH
QKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDI
VLIRDDLRDVVAAIQLSRKTMS
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain3a1e Chain B Residue 997 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3a1e Nucleotide recognition by CopA, a Cu+-transporting P-type ATPase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D424 T426 E457 Q462 G490 E491 G492 G501 N502 T572 G573 D574 K600
Binding residue
(residue number reindexed from 1)		D26 T28 E59 Q64 G92 E93 G94 G103 N104 T174 G175 D176 K202
Annotation score3
Binding affinityMOAD: Kd~2.2mM
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:3a1e, PDBe:3a1e, PDBj:3a1e
PDBsum3a1e
PubMed19478797
UniProtO29777|COPA_ARCFU Probable copper-exporting P-type ATPase (Gene Name=copA)

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