Structure of PDB 3q8n Chain D Binding Site BS01

Receptor Information

>3q8n Chain D (length=439) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

TLTQERRLVTAIPGPISQELQARKQSAVAAGVGVTLPVYVVAAGGGVLAD
ADGNQLIDFGSGIAVTTVGNSAPAVVDAVTQQVAAFTHTCFMVTPYEGYV
KVAEHLNRLTPGDHEKRTALFNSGAEAVENAVKIARAYTRRQAVVVFDHA
YHGRTNLTMAMTAKNQPYKHGFGPFANEVYRVPTSYPFRDGETDGAAAAA
HALDLINKQVGADNVAAVVIEPVHGEGGFVVPAPGFLGALQKWCTDNGAV
FVADEVQTGFARTGALFACEHENVVPDLIVTAKGIAGGLPLSAVTGRAEI
MDGPQSGGLGGTYGGNPLACAAALAVIDTIERENLVARARAIGETMLSRL
GALAAADPRIGEVRGRGAMIAVELVKPGTTEPDADLTKRVAAAAHAQGLV
VLTCGTYGNVLRFLPPLSMPDHLLDEGLDILAAVFAEVK

Ligand information

• Ligand ID: SSN
• InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
• InChIKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: OC(=O)CCC=O
  ACDLabs 12.01: O=CCCC(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)C=O
• Formula: C4 H6 O3
• Name: 4-oxobutanoic acid;
  Succinic semialdehyde
• ChEMBL: CHEMBL1615238
• ZINC: ZINC000001532577
• PDB chain: 3q8n Chain D Residue 461

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3q8n Increasing the structural coverage of tuberculosis drug targets.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): G134 A135 H162 V266
• Binding residue (residue number reindexed from 1): G124 A125 H152 V256
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): V42 Y161 E231 D264 Q267 K293 T322 R422
• Catalytic site (residue number reindexed from 1): V32 Y151 E221 D254 Q257 K283 T312 R412
• Enzyme Commision number: 2.6.1.19: 4-aminobutyrate--2-oxoglutarate transaminase.

Gene Ontology

Molecular Function

• GO:0008483 transaminase activity
• GO:0030170 pyridoxal phosphate binding
• GO:0034386 4-aminobutyrate:2-oxoglutarate transaminase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0009448 gamma-aminobutyric acid metabolic process

External links

• PDB: RCSB:3q8n, PDBe:3q8n, PDBj:3q8n
• PDBsum: 3q8n
• PubMed: 25613812
• UniProt: A0QQ04