Structure of PDB 7p8p Chain A Binding Site BS01

Receptor Information
>7p8p Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFRFGQCLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFHDLR
PDEVADLFQTTQRVGTVVEKHFHGTSLTFSMQDGPEAGQTVKHVNVHVLP
RKAGDFHSWRSEEEMAAEAAALRVYFQH
Ligand information
Ligand ID6BI
InChIInChI=1S/C18H28ClN6O8P/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(33-18)8-32-34(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1
InChIKeyQFONDZUXFQHEPG-XKLVTHTNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23
FormulaC18 H28 Cl N6 O8 P
Name[(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain7p8p Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p8p Chemical Proteomics of the Tumor Suppressor Fhit Covalently Bound to the Cofactor Ap 3 A Elucidates Its Inhibitory Action on Translation.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		N27 R28 L37 Q83 T91 V92 H98
Binding residue
(residue number reindexed from 1)		N26 R27 L36 Q82 T90 V91 H97
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.7.51: adenylylsulfate--ammonia adenylyltransferase.
3.6.1.29: bis(5'-adenosyl)-triphosphatase.
3.6.2.1: adenylylsulfatase.
3.9.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0031625 ubiquitin protein ligase binding
GO:0042802 identical protein binding
GO:0043530 adenosine 5'-monophosphoramidase activity
GO:0047352 adenylylsulfate-ammonia adenylyltransferase activity
GO:0047627 adenylylsulfatase activity
GO:0047710 bis(5'-adenosyl)-triphosphatase activity
Biological Process
GO:0006163 purine nucleotide metabolic process
GO:0006915 apoptotic process
GO:0015964 diadenosine triphosphate catabolic process
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
Cellular Component
GO:0001650 fibrillar center
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7p8p, PDBe:7p8p, PDBj:7p8p
PDBsum7p8p
PubMed35522782
UniProtP49789|FHIT_HUMAN Bis(5'-adenosyl)-triphosphatase (Gene Name=FHIT)

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