Structure of PDB 9c57 Chain E Binding Site BS01

Receptor Information

>9c57 Chain E (length=437) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TQRIASHSHVKGLGLDESGLAKQAASGLVGQENAREACGVIVELIKSKKM
AGRAVLLAGPPGTGKTALALAIAQELGSKVPFCPMVGSEVYSTEIKKTEV
LMENFRRAIGLRIKETKEVYEGEVTELTPCETENPMGGYGKTISHVIIGL
KTAKGTKQLKLDPSIFESLQKERVEAGDVIYIEANSGAVKRQGRCDTYAT
EFDLEAEEYVPLPKGDVHKKKEIIQDVTLHDLDVANARPQGGQDILSMMG
QLMKPKKTEITDKLRGEINKVVNKYIDQGIAELVPGVLFVDEVHMLDIEC
FTYLHRALESSIAPIVIFASNRGNCVIRGTEDITSPHGIPLDLLDRVMII
RTMLYTPQEMKQIIKIRAQTEGINISEEALNHLGEIGTKTTLRYSVQLLT
PANLLAKINGKDSIEKEHVEEISELFYDAKSSAKILA

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

PDB chain

9c57 Chain E Residue 501 [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	9c57 Structural insights into the human NuA4/TIP60 acetyltransferase and chromatin remodeling complex.
Resolution	2.75 Å
Binding residue (original residue number in PDB)	S17 H18 H20 V40 P72 G73 G75 K76 T77 D302 Y366 I374 R404
Binding residue (residue number reindexed from 1)	S6 H7 H9 V29 P61 G62 G64 K65 T66 D291 Y355 I363 R393
Annotation score	4

External links

PDB	RCSB:9c57, PDBe:9c57, PDBj:9c57
PDBsum	9c57
PubMed	39088653
UniProt	Q9Y265\|RUVB1_HUMAN RuvB-like 1 (Gene Name=RUVBL1)

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