Structure of PDB 4cxr Chain A Binding Site BS02

Receptor Information
>4cxr Chain A (length=425) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPEQIIAVDGAHLWHPYSSIGRSPVVAVAAHGAWLTLIRDGQPIEVLDA
MSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDI
TPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGD
TFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQH
AGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGF
GRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAA
GALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTAR
ALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMP
PYICTPAEITQITSAMVEVARLVGS
Ligand information
Ligand ID2BG
InChIInChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2
InChIKeyVLBUERZRFSORRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c2ccccc2sc1CN
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(s2)CN
CACTVS 3.385NCc1sc2ccccc2n1
FormulaC8 H8 N2 S
Name1-(1,3-benzothiazol-2-yl)methanamine
ChEMBLCHEMBL1770734
DrugBank
ZINCZINC000000158627
PDB chain4cxr Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cxr Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y25 W64 W65 A226
Binding residue
(residue number reindexed from 1)		Y18 W54 W55 A216
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y25 Y157 E220 D254 A257 K283 Y407
Catalytic site (residue number reindexed from 1) Y18 Y147 E210 D244 A247 K273 Y397
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cxr, PDBe:4cxr, PDBj:4cxr
PDBsum4cxr
PubMed24482078
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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