Structure of PDB 6u78 Chain B Binding Site BS01

Receptor Information

>6u78 Chain B (length=421) Species: 1773 (Mycobacterium tuberculosis)

SFDSLSPQELAALHARHQQDYAALQGMKLALDLTRGKPSAEQLDLSNQLL
SLPGDDYRDPEGTDTRNYGGQHGLPGLRAIFAELLGIAVPNLIAGNNSSL
ELMHDIVAFSMLYGGVDSPRPWIQEQDGIKFLCPVPGYDRHFAITETMGI
EMIPIPMLQDGPDVDLIEELVAVDPAIKGMWTVPVFGNPSGVTYSWETVR
RLVQMRTAAPDFRLFWDNAYAVHTLTLDFPRQVDVLGLAAKAGNPNRPYV
FASTSKITFAGGGVSFFGGSLGNIAWYLQYAGKKSIGPDKVNQLRHLRFF
GDADGVRLHMLRHQQILAPKFALVAEVLDQRLSESKIASWTEPKGGYFIS
LDVLPGTARRTVALAKDVGIAVTEAGASFPYRKDPDDKNIRIAPSFPSVP
DLRNAVDGLATCALLAATETL

Ligand information

• Ligand ID: PLP
• InChI: InChI=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)
• InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
  ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1C=O)C
• Formula: C8 H10 N O6 P
• Name: PYRIDOXAL-5'-PHOSPHATE;
  VITAMIN B6 Phosphate
• ChEMBL: CHEMBL82202
• DrugBank: DB00114
• ZINC: ZINC000001532514
• PDB chain: 6u78 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u78 Aspartate aminotransferase Rv3722c governs aspartate-dependent nitrogen metabolism in Mycobacterium tuberculosis.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): S99 S100 L101 Y139 D218 A220 Y221 S254 S256
• Binding residue (residue number reindexed from 1): S98 S99 L100 Y138 D217 A219 Y220 S253 S255
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.6.1.1: aspartate transaminase.

Gene Ontology

Molecular Function

• GO:0004069 L-aspartate:2-oxoglutarate aminotransferase activity
• GO:0008483 transaminase activity

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:6u78, PDBe:6u78, PDBj:6u78
• PDBsum: 6u78
• PubMed: 32327655
• UniProt: O69689|ASPAT_MYCTU Aspartate aminotransferase (Gene Name=Rv3722c)