Structure of PDB 4bqh Chain A Binding Site BS01

Receptor Information
>4bqh Chain A (length=521) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGSMSDRDVCIQRLTGANQDHILTALEHGSEAERASLTAQITNELAGVD
FRHFNDVLRESLEISKSLAEPPAKDSFFDISSVDRRRGQAKRIKNLEAVG
YKAIQKGQIAFLILAGGSGTRLGFDKPKGFFTCDGLQQRKSLFMMHCEKI
RRRQEIAESISGSGRKARVQLLVMTSGQNDAETQRFFEENSYFGLEREQV
HFFAQSSVPCYDENTGRIIMENRGRICAAPGGNGAVFAALAAPRATKTLQ
VKESLLQHLRKLGIAYVQIGNIDNLLANVADPVFIGYAIEEEAHVVVKTC
PKRGPDERVGVFVRASGKWGVVEYTEIRAKEIDDATGELKFNCANISSNL
CSLHFMSLAAERMKSFTQYHAARKKIPTIKGPVMGIKLEAFLFDLFRFVD
ECDHPPKDSGAFRIMQVDRDDEFGPVKNADGAASDTPADAVRLLLSQHTR
WLITALETAAMGVDVTEAKEAVAVMRSCSIKAEISPLVSVGGEGLRQHLP
RVIHQLLRNPPPVIFIRRDDE
Ligand information
Ligand ID9VU
InChIInChI=1S/C18H14BrNO5/c1-9-2-4-11-15(16(9)19)18(23,17(22)20-11)7-12(21)10-3-5-13-14(6-10)25-8-24-13/h2-6,23H,7-8H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeySJXSNMXBXJIRLV-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1Br)[C@](C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1Br)C(C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
CACTVS 3.385Cc1ccc2NC(=O)[C](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
ACDLabs 12.01Brc1c(ccc2c1C(O)(C(=O)N2)CC(=O)c3ccc4OCOc4c3)C
CACTVS 3.385Cc1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
FormulaC18 H14 Br N O5
Name(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one
ChEMBL
DrugBank
ZINCZINC000000720558
PDB chain4bqh Chain A Residue 1539 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bqh A Novel Allosteric Inhibitor of the Uridine Diphosphate N-Acetylglucosamine Pyrophosphorylase from Trypanosoma Brucei.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G44 V45 D46 F50 V209 G232 A236 A239 M370 K371 Y376
Binding residue
(residue number reindexed from 1)		G48 V49 D50 F54 V208 G231 A235 A238 M363 K364 Y369
Annotation score1
Binding affinityMOAD: Kd=2.58uM
PDBbind-CN: -logKd/Ki=5.59,Kd=2.58uM
Enzymatic activity
Enzyme Commision number 2.7.7.23: UDP-N-acetylglucosamine diphosphorylase.
Gene Ontology
Molecular Function
GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity
GO:0016740 transferase activity
GO:0016779 nucleotidyltransferase activity
GO:0070569 uridylyltransferase activity
Biological Process
GO:0006011 UDP-glucose metabolic process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bqh, PDBe:4bqh, PDBj:4bqh
PDBsum4bqh
PubMed23834437
UniProtQ386Q8

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