Structure of PDB 9asj Chain B Binding Site BS01

Receptor Information

>9asj Chain B (length=741) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLLLANWGLPKAVLEKYHSFGVKKMFEWQAECLLLGQVLEGKNLVYSAPT
SAGKTLVAELLILKRVLEMRKKALFILPFVSVAKEKKYYLQSLFQEVGIK
VDGYMGSTSPSRHFSSLDIAVCTIERANGLINRLIEENKMDLLGMVVVDE
LHMLGDSHRGYLLELLLTKICYITRKSASSNAVQIVGMSATLPNLELVAS
WLNAELYHTDFRPVPLLESVKVGNSIYDSSMKLVREFEPMLQVEDHVVSL
CYETICDNHSVLLFCPSKKWCEKLADIIAREFYNLHHQAEQKELLEVMDQ
LRRLPSGLDSVLQKTVPWGVAFHHAGLTFEERDIIEGAFRQGLIRVLAAT
STLSSGVNLPARRVIIRTPIFGGRPLDILTYKQMVGRAGRKGVDTVGESI
LICKNSEKSKGIALLQGSLKPVRSCLVTGSMIRAILEIIVGGVASTSQDM
HTYAACTFLAASMGAIEACVMWLLENEFIQSTEKVYHPTHLGSATLSSSL
SPADTLDIFADLQRAMKGFVLENDLHILYLVTPMFEDWTTIDWYRFFCLW
EKLPTSMKRVAELVGVEEGFLARCVKGKQHRQMAIHKRFFTSLVLLDLIS
EVPLREINQKYGCNRGQIQSLQQSAAVYAGMITVFSNRLGWHNMELLLSQ
FQKRLTFGIQRELCDLVRVSLLNAQRARVLYASGFHTVADLARANIVEVE
VILKNAVPMRTIWVTGRKGLTEREAAALIVEEARMILQQDL

Ligand information

Ligand ID

ANP

InChI

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChIKey

PVKSNHVPLWYQGJ-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

Formula

C10 H17 N6 O12 P3

Name

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

PDB chain

9asj Chain B Residue 901 [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	9asj Structural Basis for Pol theta-Helicase DNA Binding and Microhomology-Mediated End-Joining.
Resolution	3.5 Å
Binding residue (original residue number in PDB)	V89 K91 F93 Q96 T117 S118 G120 K121 T122 L123 K153 N451
Binding residue (residue number reindexed from 1)	V22 K24 F26 Q29 T50 S51 G53 K54 T55 L56 K86 N358
Annotation score	3

External links

PDB	RCSB:9asj, PDBe:9asj, PDBj:9asj
PDBsum	9asj
PubMed	38895274
UniProt	O75417\|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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