Structure of PDB 3p2y Chain A Binding Site BS01

Receptor Information

>3p2y Chain A (length=345) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

GSMTLIGVPRESAEGERRVALVPKVVEKLSARGLEVVVESAAGAGALFSD
ADYERAGATIGDPWPADVVVKVNPPTSDEISQLKPGSVLIGFLAPRTQPE
LASRLRIADVTAFAMESIPRISRAQTMDALSSQANVAGYKAVLLGASLST
RFVPMLTTAAGTVKPASALVLGVGVAGLQALATAKRLGAKTTGYDVRPEV
AEQVRSVGAQWLDLGSEAERAQQQQALEDAITKFDIVITTALVPGRPAPR
LVTAAAATGMQPGSVVVDLAGETGGNCELTEPGRTIVHHGVTITSPLNLP
ATMPEHASELYAKNVTALLDLLLTDDGVAPDFTDEIVAASCITRT

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3p2y Chain A Residue 363

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p2y Increasing the structural coverage of tuberculosis drug targets.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): D331 L334
• Binding residue (residue number reindexed from 1): D320 L323
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R16 N71 F90 A92 E114 R118 Q123 D126 S129 E283
• Catalytic site (residue number reindexed from 1): R18 N73 F92 A94 E116 R120 Q125 D128 S131 E272
• Enzyme Commision number: 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0046872 metal ion binding
• GO:0050661 NADP binding

Biological Process

• GO:0006740 NADPH regeneration

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:3p2y, PDBe:3p2y, PDBj:3p2y
• PDBsum: 3p2y
• PubMed: 25613812
• UniProt: A0QNT0