Structure of PDB 4g5f Chain B Binding Site BS01
Receptor Information
>4g5f Chain B (length=272) Species:
1773
(Mycobacterium tuberculosis) [
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AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALV
RAAKRVPGSVVVVSIFVNPPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRT
TVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLV
LIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAA
LTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSG
RLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand ID
15N
InChI
InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1
InChIKey
HMBHAQMOBKLWRX-MRVPVSSYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1ccc2c(c1)OC[C@@H](O2)C(=O)O
CACTVS 3.370
OC(=O)[C@H]1COc2ccccc2O1
CACTVS 3.370
OC(=O)[CH]1COc2ccccc2O1
OpenEye OEToolkits 1.7.6
c1ccc2c(c1)OCC(O2)C(=O)O
ACDLabs 12.01
O=C(O)C1Oc2ccccc2OC1
Formula
C9 H8 O4
Name
(2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
ChEMBL
DrugBank
ZINC
ZINC000000054812
PDB chain
4g5f Chain B Residue 402 [
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Receptor-Ligand Complex Structure
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PDB
4g5f
Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Resolution
2.33 Å
Binding residue
(original residue number in PDB)
P38 T39 M40 H47 Q164
Binding residue
(residue number reindexed from 1)
P37 T38 M39 H46 Q148
Annotation score
1
Binding affinity
MOAD
: Kd=0.88mM
Enzymatic activity
Catalytic site (original residue number in PDB)
M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1)
M39 H43 H46 D72 D73 Q76 K144 S180 S181 R182
Enzyme Commision number
6.3.2.1
: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004592
pantoate-beta-alanine ligase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016874
ligase activity
GO:0030145
manganese ion binding
GO:0046872
metal ion binding
Biological Process
GO:0015940
pantothenate biosynthetic process
GO:0019482
beta-alanine metabolic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4g5f
,
PDBe:4g5f
,
PDBj:4g5f
PDBsum
4g5f
PubMed
23872845
UniProt
P9WIL5
|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)
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