Structure of PDB 9c57 Chain D Binding Site BS01

Receptor Information

>9c57 Chain D (length=431) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RIERIGAHSHIRGLGLDDALEPRQASQGMVGQLAARRAAGVVLEMIREGK
IAGRAVLIAGQPGTGKTAIAMGMAQALGPDTPFTAIAGSEIFSLEMSKTE
ALTQAFRRSIGVRIKEETEIIEGEVVEIQIDRPSKVGKLTLKTTEMETIY
DLGTKMIESLTKDKVQAGDVITIDKATGKISKLGRSFTRARDYDAMGSQT
KFVQCPDGELQKRKEVVHTVSLHEIDVINSRTQGFLALFSGDTGEIKSEV
REQINAKVAEWREEGKAEIIPGVLFIDEVHMLDIESFSFLNRALESDMAP
VLIMATNRGITRIRGTSYQSPHGIPIDLLDRLLIVSTTPYSEKDTKQILR
IRCEEEDVEMSEDAYTVLTRIGLETSLRYAIQLITAASLVCRKRKGTEVQ
VDDIKRVYSLFLDESRSTQYMKEYQDAFLFN

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 D 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)	A24 H25 H27 M46 V47 P79 G80 T81 G82 K83 T84 A85 Y362 I370 R400 I403
Binding residue (residue number reindexed from 1)	A7 H8 H10 M29 V30 P62 G63 T64 G65 K66 T67 A68 Y340 I348 R378 I381
Annotation score	4

External links

PDB	RCSB:9c57, PDBe:9c57, PDBj:9c57
PDBsum	9c57
PubMed	39088653
UniProt	Q9Y230\|RUVB2_HUMAN RuvB-like 2 (Gene Name=RUVBL2)

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