Structure of PDB 2wd7 Chain A Binding Site BS02
Receptor Information
>2wd7 Chain A (length=249) Species:
5702
(Trypanosoma brucei brucei) [
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID
VGD
InChI
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
InChIKey
PDOCNPCPPLPXRV-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
Clc2cc1c(nc(n1)N)cc2
CACTVS 3.341
Nc1[nH]c2cc(Cl)ccc2n1
OpenEye OEToolkits 1.5.0
c1cc2c(cc1Cl)[nH]c(n2)N
Formula
C7 H6 Cl N3
Name
6-chloro-1H-benzimidazol-2-amine
ChEMBL
CHEMBL269158
DrugBank
ZINC
ZINC000005425419
PDB chain
2wd7 Chain A Residue 1269 [
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Receptor-Ligand Complex Structure
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PDB
2wd7
One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
S95 F97 Y174
Binding residue
(residue number reindexed from 1)
S94 F96 Y155
Annotation score
1
Binding affinity
MOAD
: Ki=10.6uM
PDBbind-CN
: -logKd/Ki=4.97,Ki=10.6uM
BindingDB: Ki=10600nM
Enzymatic activity
Catalytic site (original residue number in PDB)
R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1)
R13 D142 Y155 K159
Enzyme Commision number
1.5.1.33
: pteridine reductase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0016491
oxidoreductase activity
GO:0047040
pteridine reductase activity
View graph for
Molecular Function
External links
PDB
RCSB:2wd7
,
PDBe:2wd7
,
PDBj:2wd7
PDBsum
2wd7
PubMed
19527033
UniProt
O76290
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