Structure of PDB 8ioy Chain A Binding Site BS01

Receptor Information
>8ioy Chain A (length=816) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDGNIELTITGMTCASCVHNIESKLTRTNGITYASVALATSKALVKFDPE
IIGPRDIIKIIEEIGFHASLAQRNPNAHHLDHKMEIKQWKKSFLCSLVFG
IPVMALMIYMLIPSNEPHQSMVLDHNIIPGLSILNLIFFILCTFVQLLGG
WYFYVQAYKSLRHRSANMDVLIVLATSIAYVYSLVILVVAVAEKAERSPV
TFFDTPPMLFVFIALGRWLEHLAKSKTSEALAKLMSLQATEATVVTLGED
NLIIREEQVPMELVQRGDIVKVVPGGKFPVDGKVLEGNTMADESLITGEA
MPVTKKPGSTVIAGSINAHGSVLIKATHVGNDTTLAQIVKLVEEAQMSKA
PIQQLADRFSGYFVPFIIIMSTLTLVVWIVIGFIDFGVVQRYFPNPNKHI
SQTEVIIRFAFQTSITVLCIASPSSLGLATPTAVMVGTGVAAQNGILIKG
GKPLEMAHKIKTVMFAKTGTITHGVPRVMRVLLLGDVATLPLRKVLAVVG
TAEASSEHPLGVAVTKYCKEELGTETLGYCTDFQAVPGCGIGCKVSNVEG
ILAHFSVLIGNREWLRRNGLTISSDVSDAMTDHEMKGQTAILVAIDGVLC
GMIAIADAVKQEAALAVHTLQSMGVDVVLITGDNRKTARAIATQVGINKV
FAEVLPSHKVAKVQELQNKGKKVAMVGDGVNDSPALAQADMGVAIGTGTD
VAIEAADVVLIRNDLLDVVASIHLSKRTVRRIRINLVLALIYNLVGIPIA
AGVFMPIGIVLQPWMGSAAMAASSVSVVLSSLQLKCYKKPDLERYEAQAH
GHMKPLTASQVSVHIG
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8ioy Chain A Residue 2000 [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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PDB8ioy Structures of the human Wilson disease copper transporter ATP7B.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		T1029 H1069 L1071 G1099 G1101 I1102 I1148 N1150 I1180 T1220 N1270
Binding residue
(residue number reindexed from 1)		T468 H508 L510 G538 G540 I541 I559 N561 I591 T631 N681
Annotation score3
Enzymatic activity
Enzyme Commision number 7.2.2.8: P-type Cu(+) transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005215 transporter activity
GO:0005375 copper ion transmembrane transporter activity
GO:0005507 copper ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
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:0006882 intracellular zinc ion homeostasis
GO:0007595 lactation
GO:0015677 copper ion import
GO:0015680 protein maturation by copper ion transfer
GO:0034220 monoatomic ion transmembrane transport
GO:0035434 copper ion transmembrane transport
GO:0046688 response to copper ion
GO:0051208 sequestering of calcium ion
GO:0051649 establishment of localization in cell
GO:0060003 copper ion export
GO:0075523 viral translational frameshifting
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
Cellular Component
GO:0000139 Golgi membrane
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005768 endosome
GO:0005770 late endosome
GO:0005794 Golgi apparatus
GO:0005802 trans-Golgi network
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0031410 cytoplasmic vesicle
GO:0032588 trans-Golgi network membrane
GO:0048471 perinuclear region of cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ioy, PDBe:8ioy, PDBj:8ioy
PDBsum8ioy
PubMed37074913
UniProtP35670|ATP7B_HUMAN Copper-transporting ATPase 2 (Gene Name=ATP7B)

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