Structure of PDB 3fit Chain A Binding Site BS02

Receptor Information
>3fit Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFHDL
RPDEVADLFQTTQRVGTVVEKHFHGTSLTFSMQDGPEAGQTVKHVHVHVL
PRKAGDWRSEEEMAAEAAALRVYF
Ligand information
Ligand IDA
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3fit Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fit MAD analysis of FHIT, a putative human tumor suppressor from the HIT protein family.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H8 I10 N27 T91
Binding residue
(residue number reindexed from 1)		H8 I10 N27 T91
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Q83 H94 H96 H98
Catalytic site (residue number reindexed from 1) Q83 H94 H96 H98
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
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Cellular Component
External links
PDB RCSB:3fit, PDBe:3fit, PDBj:3fit
PDBsum3fit
PubMed9261067
UniProtP49789|FHIT_HUMAN Bis(5'-adenosyl)-triphosphatase (Gene Name=FHIT)

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