Structure of PDB 3hu2 Chain C Binding Site BS01
Receptor Information
>3hu2 Chain C (length=452) Species:
9606
(Homo sapiens) [
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LSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKG
KKRREAVCIVLSDDTCSDEKIRMNAVVRNNLRVRLGDVISIQPCPDVKYG
KRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAV
EFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRK
QLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANE
TGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAP
KREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFG
RFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADL
AALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNP
SA
Ligand information
Ligand ID
AGS
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C10 H16 N5 O12 P3 S
Name
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBL
CHEMBL131890
DrugBank
DB02930
ZINC
ZINC000008295128
PDB chain
3hu2 Chain B Residue 800 [
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Receptor-Ligand Complex Structure
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PDB
3hu2
A novel ATP-dependent conformation in p97 N-D1 fragment revealed by crystal structures of disease-related mutants.
Resolution
2.85 Å
Binding residue
(original residue number in PDB)
R359 F360
Binding residue
(residue number reindexed from 1)
R348 F349
Annotation score
4
Enzymatic activity
Enzyme Commision number
3.6.4.6
: vesicle-fusing ATPase.
Gene Ontology
Molecular Function
GO:0005524
ATP binding
GO:0016887
ATP hydrolysis activity
View graph for
Molecular Function
External links
PDB
RCSB:3hu2
,
PDBe:3hu2
,
PDBj:3hu2
PDBsum
3hu2
PubMed
20512113
UniProt
P55072
|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)
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