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BioLiP

Structure of PDB 2wd7 Chain A Binding Site BS02

Receptor Information
>2wd7 Chain A (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDVGD
InChIInChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
InChIKeyPDOCNPCPPLPXRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cc1c(nc(n1)N)cc2
CACTVS 3.341Nc1[nH]c2cc(Cl)ccc2n1
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)[nH]c(n2)N
FormulaC7 H6 Cl N3
Name6-chloro-1H-benzimidazol-2-amine
ChEMBLCHEMBL269158
DrugBank
ZINCZINC000005425419
PDB chain2wd7 Chain A Residue [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wd7 One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174
Binding residue
(residue number reindexed from 1)		S94 F96 Y155
Annotation score1
Binding affinityMOAD: 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

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