Structure of PDB 4wya Chain C Binding Site BS01

Receptor Information
>4wya Chain C (length=419) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPEQIIAVDGAHLWHPYSSIGRSPVVAVAAHGAWLTLIRDGQPIEVLD
AMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVD
ITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHG
DTFLAMSICDPHGTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELA
AVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGA
LFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMH
GPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAV
TDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICT
PAEITQITSAMVEVARLVG
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain4wya Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wya Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S123 G124 S125 Y157 H158 D254 I256 K283
Binding residue
(residue number reindexed from 1)		S114 G115 S116 Y148 H149 D239 I241 K268
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) Y19 Y148 E205 D239 A242 K268 Y392
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:4wya, PDBe:4wya, PDBj:4wya
PDBsum4wya
PubMed26068403
UniProtP9WQ81|BIOA_MYCTU Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (Gene Name=bioA)

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