Structure of PDB 6q1s Chain B Binding Site BS01

Receptor Information
>6q1s Chain B (length=284) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMVVTLDGEILQPGMPLLHADDLAAVRGDGVFETLLVRDGRACLVEAHL
QRLTQSARLMDLPEPDLPRWRRAVEVATQRWVASTADEGALRLIYSRGRE
GGSAPTAYVMVSPVPARVIGARRDGVSAITLDRGLPADGGDAMPWLIASA
KTLSYAVNMAVLRHAARQGAGDVIFVSTDGYVLEGPRSTVVIATDPCLLT
PPPWYPILRGTTQQALFEVARAKGYDCDYRALRVADLFDSQGIWLVSSMT
LAARVHTLDGRRLPRTPIAEVFAELVDAAIVSDR
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain6q1s Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q1s A hypothetical aminotransferase from Mycobacterium tuberculosis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R50 K149 Y153 E182 R185 S186 T187 T216 T217 S252 S253
Binding residue
(residue number reindexed from 1)		R52 K151 Y155 E184 R187 S188 T189 T211 T212 S247 S248
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.21: D-amino-acid transaminase.
4.1.3.38: aminodeoxychorismate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
GO:0008696 4-amino-4-deoxychorismate lyase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0046394 carboxylic acid biosynthetic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6q1s, PDBe:6q1s, PDBj:6q1s
PDBsum6q1s
PubMed
UniProtQ79FW0|BALDT_MYCTU Bifunctional aminodeoxychorismate lyase / D-amino acid transaminase (Gene Name=Rv0812)

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