Structure of PDB 2zgi Chain C Binding Site BS01

Receptor Information

>2zgi Chain C (length=245) Species: 300852 (Thermus thermophilus HB8)

MRLLNGTPLALALPEAFLYHGASVFTTLRAEGGRPLWLEEHLARLRRHAL
ALGLSYPGDEAFLEDLEALLRAFPKAPCLRLRFTVGEGVRLSEARPYAPL
PLSLYREGVRVRLTGYRVHPDLARYKTGNYLPYRLALEEARKEGAFEGLL
LDAFGHVVDGSRTSPLLFREGTLYLLEGGLEGITREKVAEAARGLGLRVE
RGLFRPEGLRGHLLLAGSGVGLLPVRPPPPELLPLIERFLPACYT

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: 2zgi Chain C Residue 248

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2zgi Structure of putative 4-amino-4-deoxychorismate lyase from Thermus thermophilus HB8.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): R44 K126 Y133 D159 G160 R162 T163 S164 L180 G182 I183 T184 S218
• Binding residue (residue number reindexed from 1): R44 K126 Y133 D159 G160 R162 T163 S164 L180 G182 I183 T184 S218
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y125
• Catalytic site (residue number reindexed from 1): Y125
• Enzyme Commision number: 4.-.-.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016829 lyase activity

Biological Process

• GO:0019752 carboxylic acid metabolic process
• GO:0046394 carboxylic acid biosynthetic process

External links

• PDB: RCSB:2zgi, PDBe:2zgi, PDBj:2zgi
• PDBsum: 2zgi
• PubMed: 20054118
• UniProt: Q5SKM2