Structure of PDB 4xew Chain B Binding Site BS03

Receptor Information
>4xew Chain B (length=428) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEV
LDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLL
VDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGY
HGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQL
AQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIA
TGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISA
GAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLD
TARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVY
AMPPYICTPAEITQITSAMVEVARLVGS
Ligand information
Ligand ID40N
InChIInChI=1S/C16H10FNO3/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12/h1-7H,8H2,(H,18,19)
InChIKeyZMYDAPJHGNEFGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C2=CC(=O)c3cc4c(cc3N2)OCO4)F
ACDLabs 12.01Fc4ccccc4C=3Nc2cc1OCOc1cc2C(=O)C=3
FormulaC16 H10 F N O3
Name6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
ChEMBLCHEMBL280099
DrugBank
ZINCZINC000005581788
PDB chain4xew Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB4xew Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		P24 Y25 W64 Y157
Binding residue
(residue number reindexed from 1)		P17 Y18 W57 Y150
Annotation score1
Binding affinityMOAD: ic50=0.44uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y25 Y157 E220 D254 A257 K283 Y407
Catalytic site (residue number reindexed from 1) Y18 Y150 E213 D247 A250 K276 Y400
Enzyme Commision number 2.6.1.62: adenosylmethionine--8-amino-7-oxononanoate transaminase.
Gene Ontology
Molecular Function
GO:0004015 adenosylmethionine-8-amino-7-oxononanoate transaminase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009102 biotin biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xew, PDBe:4xew, PDBj:4xew
PDBsum4xew
PubMed26068403
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

[Back to BioLiP]