Structure of PDB 5b87 Chain A Binding Site BS02

Receptor Information

>5b87 Chain A (length=397) Species: 523850 (Thermococcus onnurineus NA1)

RIPEDVRKDIPLTNEVIYFDNTATSLTPKPVVEAMDEYYLKYRANVHRGV
HRLSQMATHKYEESRKIVADFIGAKFEEIVFTKNTSESLNLVALGLGHIF
KRGDKIVTTPYEHHSDLLPWQRLATKLGLKLEFIEGDDEGNLDLSDAEKK
IKGAKLVAVQHVSNALGVIHEVEELGKIAKDEGAIFVVDAAQSAGHMEVN
VKKLHADFLAFSGHKGPMGPTGIGVLYIREEFFDTFEPPLIGGGTIEDVS
LDGYKLTEPPERFEAGTPNIGGAIGLAAGIRYIERIGLGRIERQEHKLVK
RTTEGLDELEVPWYGPRNLKKHAGVVSFNVPGLHPHDVAAILDDHSIMVR
SGHHCALPVMKKLGINGTVRASFHVYNSLEEVETFLGVMEELVKGLK

Ligand information

• Ligand ID: ALA
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)N
  CACTVS 3.341: C[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C
  CACTVS 3.341: C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)O)N
• Formula: C3 H7 N O2
• Name: ALANINE
• ChEMBL: CHEMBL279597
• DrugBank: DB00160
• ZINC: ZINC000004658553
• PDB chain: 5b87 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5b87 Catalytic Intermediate Crystal Structures of Cysteine Desulfurase from the ArchaeonThermococcus onnurineus NA1.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): A24 N165 K216 R371
• Binding residue (residue number reindexed from 1): A23 N164 K215 R370
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 D190 A192 Q193 K216 R351 C356
• Catalytic site (residue number reindexed from 1): H113 D189 A191 Q192 K215 R350 C355
• Enzyme Commision number: 2.8.1.7: cysteine desulfurase.

Gene Ontology

Molecular Function

• GO:0030170 pyridoxal phosphate binding
• GO:0031071 cysteine desulfurase activity

Biological Process

• GO:0006534 cysteine metabolic process

External links

• PDB: RCSB:5b87, PDBe:5b87, PDBj:5b87
• PDBsum: 5b87
• PubMed: 28536498
• UniProt: B6YT87