Structure of PDB 2r5e Chain A Binding Site BS01

Receptor Information

>2r5e Chain A (length=419) Species: 7159 (Aedes aegypti)

NKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALNALA
AAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGA
YEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTG
GTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANL
CKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLT
GWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSP
ECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVD
LTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFK
KDENLQKAAEILRKWKGSS

Ligand information

• Ligand ID: QLP
• InChI: InChI=1S/C13H20N3O8P/c1-7-12(18)9(8(4-15-7)6-24-25(21,22)23)5-16-10(13(19)20)2-3-11(14)17/h4,10,16,18H,2-3,5-6H2,1H3,(H2,14,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1
• InChIKey: TUUVENFNODJVKV-JTQLQIEISA-N
• SMILES:
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC(N)=O)C(O)=O)c1O
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)N)C(=O)O)O
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)N)C(=O)O)O
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC(N)=O)C(O)=O)c1O
  ACDLabs 10.04: O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)N
• Formula: C13 H20 N3 O8 P
• Name: N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE;
  N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
• ZINC: ZINC000016052507
• PDB chain: 2r5e Chain A Residue 430

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r5e Structural insight into the mechanism of substrate specificity of aedes kynurenine aminotransferase.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): W27 Q44 G109 A110 Y111 F135 N189 N193 D221 Y224 S252 K255 K263 F347 R405
• Binding residue (residue number reindexed from 1): W17 Q34 G99 A100 Y101 F125 N179 N183 D211 Y214 S242 K245 K253 F337 R395
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F135 D221 V223 K255
• Catalytic site (residue number reindexed from 1): F125 D211 V213 K245
• Enzyme Commision number: 2.6.1.-
  2.6.1.63: kynurenine--glyoxylate transaminase.
  2.6.1.7: kynurenine--oxoglutarate transaminase.

Gene Ontology

Molecular Function

• GO:0008483 transaminase activity
• GO:0016212 kynurenine-oxoglutarate transaminase activity
• GO:0030170 pyridoxal phosphate binding
• GO:0047315 kynurenine-glyoxylate transaminase activity

Biological Process

• GO:0009058 biosynthetic process
• GO:0097053 L-kynurenine catabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005739 mitochondrion

External links

• PDB: RCSB:2r5e, PDBe:2r5e, PDBj:2r5e
• PDBsum: 2r5e
• PubMed: 18186649
• UniProt: Q17CS8|KAT_AEDAE Kynurenine aminotransferase (Gene Name=KAT)