Structure of PDB 7pvn Chain A Binding Site BS01

Receptor Information
>7pvn Chain A (length=998) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASVEIDDALYSRQRYVLGDTAMQKMAKSHVFLSGMGGLGLEIAKNLVLAG
IKAVTIHDTEKCQAWDLGTNFFLSEDDVVNKRNRAEAVLKHIAELNPYVH
VTSSSVPFNETTDLSFLDKYQCVVLTEMKLPLQKKINDFCRSQCPPIKFI
SADVHGIWSRLFCDFGDEFEVLDTTGEEPKEIFISNITQANPGIVTCLEN
HPHKLETGQFLTFREINGMTGLNGSIQQITVISPFSFSIGDTTELEPYLH
GGIAVQVKTPKTVFFESLERQLKHPKCLIVDFSNPEAPLEIHTAMLALDQ
FQEKYSRKPNVGCQQDSEELLKLATSISETLEEKPDVNADIVHWLSWTAQ
GFLSPLAAAVGGVASQEVLKAVTGKFSPLCQWLYLEAADIVESLGKPECE
EFLPRGDRYDALRACIGDTLCQKLQNLNIFLVGCGAIGCEMLKNFALLGV
GTSKEKGMITVTDPDLIEKSNLNRQFLFRPHHIQKPKSYTAADATLKINS
QIKIDAHLNKVCPTTETIYNDEFYTKQDVIITALDNVEARRYVDSRCLAN
LRPLLDSGTMGTKGHTEVIVPHLTESYNSHRDPPEEEIPFATLKSFPAAI
EHTIQWARDKFESSFSHKPSLFNKFWQTYSSAEEVLQKIQSGHSLEGCFQ
VIKLLSRRPRNWSQCVELARLKFEKYFNHKALQLLHCFPLDIRLKDGSLF
WQSPKRPPSPIKFDLNEPLHLSFLQNAAKLYATVYCIPFAEEDLSADALL
NILSEVKIQEFKPSNKVSEDERNAIFQLEKAILSNEATKSDLQMAVLSFE
KDDDHNGHIDFITAASNLRAKMYSIEPADRFKTKRIAGKIIPAIATTTAT
VSGLVALEMIKVTGGYPFEAYKNCFLNLAIPIVVFTETTEVRKTKIRNGI
SFTIWDRWTVHGKEDFTLLDFINAVKEKYGIEPTMVVQGVKMLYVPVMPG
HAKRLKLTMHKLVKPTTEKKYVDLTVSFAPDDEDLPGPPVRYYFSHDT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7pvn Chain A Residue 1101 [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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PDB7pvn Structures of UBA6 explain its dual specificity for ubiquitin and FAT10.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		R46 D497 P498 N505 R508 K521 K544 V545 A567 L568 D569 N570
Binding residue
(residue number reindexed from 1)		R12 D463 P464 N471 R474 K487 K510 V511 A533 L534 D535 N536
Annotation score1
Enzymatic activity
Enzyme Commision number 6.2.1.45: E1 ubiquitin-activating enzyme.
Gene Ontology
Molecular Function
GO:0004792 thiosulfate sulfurtransferase activity
GO:0004839 ubiquitin activating enzyme activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008641 ubiquitin-like modifier activating enzyme activity
GO:0016779 nucleotidyltransferase activity
GO:0016874 ligase activity
GO:0019780 FAT10 activating enzyme activity
Biological Process
GO:0006511 ubiquitin-dependent protein catabolic process
GO:0007612 learning
GO:0007626 locomotory behavior
GO:0016567 protein ubiquitination
GO:0021764 amygdala development
GO:0021766 hippocampus development
GO:0032446 protein modification by small protein conjugation
GO:0036211 protein modification process
GO:0060996 dendritic spine development
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7pvn, PDBe:7pvn, PDBj:7pvn
PDBsum7pvn
PubMed35970836
UniProtA0AVT1|UBA6_HUMAN Ubiquitin-like modifier-activating enzyme 6 (Gene Name=UBA6)

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