Structure of PDB 8ui9 Chain A Binding Site BS02

Receptor Information

>8ui9 Chain A (length=643) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SFQRVVHVQQKDDGCCLWHLKPPSCPLLTKFKELNTKVIDLSKCGIALGE
FSTLNSKLKSGNSAAVFMRTRKEFTEEVRNLLLEEIRWSNPEFSLKKYFP
LLLKKQITEDMLWTEKYQPQTASELIGNELAIKKLHSWLKDWKRRAELEE
RQNLKGKEEESRLCNTVLITGPTGVGKTAAVYACAQELGFKIFEVNASSQ
RSGRQILSQLKEATQSHQVDKQGVNSQKPCFFNSKNATSLILFEEVDVIF
DEDAGFLNAIKTFMATTKRPVILTTSDPTFSLMFDGCFEEIKFSTPSLLN
VASYLQMICLTENFRTDVKDFVTLLTANTCDIRKSILYLQFWIRSGGGVL
EERPLTLLPKCDSGCAETLFGLKNIFSPSEDLFSFLKHKITMKEEWHKFI
QLLTEFQMRNVDFLYSNLEFILPLPVDTIPTTAGKKCSALVSHCLNSLSE
FMDNMSFLDALLTDVREQNKYGRNDFSWTNGKVTSGLCDEFSLESNDGWT
SQSSGELKAAAEALSFTKCSSAISKALETLNSCKKLGRDPTNDLTFYVSQ
KRNNVYFSQSAANLDNAWKRISVIKSVFSSRSLLYVGNRQASIIEYLPTL
RNICKTEKLKEQGKSKRRFLHYFEGIHLDIPKETVNTLAADFP

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

8ui9 Chain A Residue 2002 [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	8ui9 Cryo-EM map of human clmap-clamp loader ATAD5-RFC-cracked PCNA complex in intermediate state 2
Resolution	3.5 Å
Binding residue (original residue number in PDB)	T1055 Q1059 L1066 I1067 T1134 G1135 V1136 G1137 K1138 T1139 E1306 Y1365 I1393 R1394
Binding residue (residue number reindexed from 1)	T114 Q118 L125 I126 T173 G174 V175 G176 K177 T178 E245 Y304 I332 R333
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8ui9, PDBe:8ui9, PDBj:8ui9
PDBsum	8ui9
PubMed	38871854
UniProt	Q96QE3\|ATAD5_HUMAN ATPase family AAA domain-containing protein 5 (Gene Name=ATAD5)

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