Structure of PDB 4jit Chain C Binding Site BS01

Receptor Information
>4jit Chain C (length=150) Species: 1110693 (Escherichia coli str. K-12 substr. MDS42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGI
RHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIRE
MYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR
Ligand information
Ligand ID3ZF
InChIInChI=1S/C11H15N6O5P/c12-11-14-9-8(10(19)15-11)13-5-17(9)6-1-2-16(3-6)7(18)4-23(20,21)22/h5-6H,1-4H2,(H2,20,21,22)(H3,12,14,15,19)/t6-/m0/s1
InChIKeyDPSMTUGMQGDYNX-LURJTMIESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N3CCC(n2cnc1c2N=C(N)NC1=O)C3)CP(=O)(O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3CCN(C3)C(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3CCN(C3)C(=O)CP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3CCN(C3)C(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CCN(C3)C(=O)CP(=O)(O)O)N=C(NC2=O)N
FormulaC11 H15 N6 O5 P
Name{2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
ChEMBLCHEMBL2420976
DrugBank
ZINCZINC000096913400
PDB chain4jit Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jit Inhibition of the Escherichia coli 6-oxopurine phosphoribosyltransferases by nucleoside phosphonates: potential for new antibacterial agents.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R69 D92 T93 G95 T96 W134 I135
Binding residue
(residue number reindexed from 1)		R67 D90 T91 G93 T94 W132 I133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.64,Ki=0.23uM
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.22: xanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0000310 xanthine phosphoribosyltransferase activity
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0032265 XMP salvage
GO:0051289 protein homotetramerization
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jit, PDBe:4jit, PDBj:4jit
PDBsum4jit
PubMed23927482
UniProtP0A9M5|XGPT_ECOLI Xanthine-guanine phosphoribosyltransferase (Gene Name=gpt)

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