Structure of PDB 4wyc Chain B Binding Site BS04

Receptor Information
>4wyc Chain B (length=429) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIE
VLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKL
LVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGG
YHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQ
LAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEI
ATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTIS
AGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGL
DTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLV
YAMPPYICTPAEITQITSAMVEVARLVGS
Ligand information
Ligand ID3VS
InChIInChI=1S/C10H9N3O/c11-10(14)8-1-3-9(4-2-8)13-6-5-12-7-13/h1-7H,(H2,11,14)
InChIKeyVEKNMVRNEBNHNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc(cc1)n2ccnc2
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N)n2ccnc2
ACDLabs 12.01O=C(c1ccc(cc1)n2ccnc2)N
FormulaC10 H9 N3 O
Name4-(1H-imidazol-1-yl)benzamide
ChEMBLCHEMBL3581507
DrugBank
ZINCZINC000000405312
PDB chain4wyc 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]
PDB4wyc Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P24 Y25 W64
Binding residue
(residue number reindexed from 1)		P18 Y19 W58
Annotation score1
Binding affinityMOAD: Kd=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y25 Y157 E220 D254 A257 K283 Y407
Catalytic site (residue number reindexed from 1) Y19 Y151 E214 D248 A251 K277 Y401
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:4wyc, PDBe:4wyc, PDBj:4wyc
PDBsum4wyc
PubMed26068403
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

[Back to BioLiP]