Structure of PDB 4rlw Chain A Binding Site BS01
Receptor Information
>4rlw Chain A (length=153) Species:
83332
(Mycobacterium tuberculosis H37Rv) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
VALSADIVGMHYRYPDHYEVEREKIREYAVAVQNDDAWYFEEDGAAELGY
KGLLAPLTFICVFGYKAQAAFFKHANIATAEAQIVQVDQVLKFEKPIVAG
DKLYCDVYVDSVREAHGTQIIVTKNIVTNEEGDLVQETYTTLAGRAGEGF
SDG
Ligand information
Ligand ID
BUN
InChI
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
InChIKey
AYMYWHCQALZEGT-ORCRQEGFSA-N
SMILES
Software
SMILES
CACTVS 3.385
Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6
c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O
OpenEye OEToolkits 1.7.6
c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O
ACDLabs 12.01
O=C(c1ccc(O)cc1O)\C=C\c2cc(O)c(O)cc2
CACTVS 3.385
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2
Formula
C15 H12 O5
Name
(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one;
2',3,4,4'-Tetrahydroxychalcone;
Butein
ChEMBL
CHEMBL128000
DrugBank
ZINC
ZINC000012428433
PDB chain
4rlw Chain A Residue 201 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
4rlw
Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Resolution
2.196 Å
Binding residue
(original residue number in PDB)
C61 G64 Y65 Q68 Q86 Q89 N125 T138 T140 L142
Binding residue
(residue number reindexed from 1)
C61 G64 Y65 Q68 Q86 Q89 N125 T138 T140 L142
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=4.87,Kd=13.4uM
Enzymatic activity
Enzyme Commision number
4.2.1.59
: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0005515
protein binding
GO:0016836
hydro-lyase activity
GO:0019171
(3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
Biological Process
GO:0006633
fatty acid biosynthetic process
Cellular Component
GO:0005886
plasma membrane
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:4rlw
,
PDBe:4rlw
,
PDBj:4rlw
PDBsum
4rlw
PubMed
26081470
UniProt
P9WFK1
|Y635_MYCTU UPF0336 protein Rv0635 (Gene Name=Rv0635)
[
Back to BioLiP
]