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Receptor Information

>3hu1 Chain E (length=451) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKG
KKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVGLGDVISIQPCPDVKYG
KRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAV
EFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRK
QLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANE
TGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAP
KREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFG
RFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADL
AALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNP
S

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

PDB chain

3hu1 Chain E Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3hu1 A novel ATP-dependent conformation in p97 N-D1 fragment revealed by crystal structures of disease-related mutants.
Resolution	2.81 Å
Binding residue (original residue number in PDB)	I206 G207 P247 G248 T249 G250 K251 T252 L253 N348 I380 H384 G408 A409
Binding residue (residue number reindexed from 1)	I195 G196 P236 G237 T238 G239 K240 T241 L242 N337 I369 H373 G397 A398
Annotation score	4

Enzyme Commision number

3.6.4.6: vesicle-fusing ATPase.

	Molecular Function
GO:0005524	ATP binding
GO:0016887	ATP hydrolysis activity

PDB	RCSB:3hu1, PDBe:3hu1, PDBj:3hu1
PDBsum	3hu1
PubMed	20512113
UniProt	P55072\|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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Structure of PDB 3hu1 Chain E Binding Site BS02