Structure of PDB 6apv Chain B Binding Site BS01

Receptor Information
>6apv Chain B (length=183) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLK
GSFVFTADMVRILGDFGVPTRVEFLRASSYDIRGKHVLVLEDILDTALTL
REVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGL
DYDQSYREVRDVVILKPSVYETWGKELERRKAA
Ligand information
Ligand ID3L4
InChIInChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+
InChIKeyHGNAMUIMUCHWJL-GQCTYLIASA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(CCN(CCOC[P](O)(O)=O)C=C[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385NC1=Nc2n(CCN(CCOC[P](O)(O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)C=CP(=O)(O)O)N=C(NC2=O)N
FormulaC12 H20 N6 O8 P2
Name[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000263620508
PDB chain6apv Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6apv Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
Resolution1.993 Å
Binding residue
(original residue number in PDB)		K54 G55 I115 D117 T118 A119 T121 K145 F166 V167 D173 R179
Binding residue
(residue number reindexed from 1)		K50 G51 I93 D95 T96 A97 T99 K123 F144 V145 D151 R157
Annotation score1
Binding affinityMOAD: Ki=0.11uM
PDBbind-CN: -logKd/Ki=6.96,Ki=0.11uM
Enzymatic activity
Catalytic site (original residue number in PDB) E113 D114 D117 F166 R179
Catalytic site (residue number reindexed from 1) E91 D92 D95 F144 R157
Enzyme Commision number 2.4.2.8: hypoxanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006178 guanine salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0046100 hypoxanthine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0020015 glycosome
GO:0031981 nuclear lumen
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6apv, PDBe:6apv, PDBj:6apv
PDBsum6apv
PubMed29481567
UniProtQ07010|HPRT_TRYBB Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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