Structure of PDB 5kmb Chain B Binding Site BS01

Receptor Information
>5kmb Chain B (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQIS
VAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLH
VLGGRQMHWPPG
Ligand information
Ligand ID6UT
InChIInChI=1S/C22H27N8O8P/c1-24-19(33)13(6-10-7-25-12-5-3-2-4-11(10)12)29-39(35,36)37-8-14-16(31)17(32)21(38-14)30-9-26-15-18(30)27-22(23)28-20(15)34/h2-5,7,9,13-14,16-17,21,25,31-32H,6,8H2,1H3,(H,24,33)(H2,29,35,36)(H3,23,27,28,34)/t13-,14+,16+,17+,21+/m0/s1
InChIKeyRVXFFUUVRZGQHL-QMBVYZDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CNC(=O)C(Cc1c[nH]c2c1cccc2)NP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O
CACTVS 3.385CNC(=O)[CH](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N
CACTVS 3.385CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N
OpenEye OEToolkits 2.0.5CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O
FormulaC22 H27 N8 O8 P
Name[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid;
L-Trp-G
ChEMBL
DrugBank
ZINC
PDB chain5kmb 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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PDB5kmb A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R95 M121 H122 W123
Binding residue
(residue number reindexed from 1)		R81 M107 H108 W109
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.-
3.9.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0005080 protein kinase C binding
GO:0005515 protein binding
GO:0008234 cysteine-type peptidase activity
GO:0016787 hydrolase activity
GO:0016929 deSUMOylase activity
GO:0043530 adenosine 5'-monophosphoramidase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0009154 purine ribonucleotide catabolic process
GO:0016926 protein desumoylation
GO:0050850 positive regulation of calcium-mediated signaling
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
Cellular Component
GO:0000118 histone deacetylase complex
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kmb, PDBe:5kmb, PDBj:5kmb
PDBsum5kmb
PubMed28968488
UniProtP49773|HINT1_HUMAN Adenosine 5'-monophosphoramidase HINT1 (Gene Name=HINT1)

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