3IMG

crystal structure of mycobacterium tuberculosis pantothenate synthetase at 1.8 ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 111
  • Norm. En. per Res.: -5.4148
• Hub Node: A(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-145.995	-86.5195	-368.53	-601.0445	111	17	3	13332	7	20	21

Interface residues

• A-B: ALA108A, ALA108B, ALA124A, ALA124B, ALA137A, ALA137B, ALA173A, ALA173B, ALA21A, ALA21B, ARG115A, ARG115B, ARG151A, ARG151B, ARG169A, ARG169B, ARG25A, ARG25B, ARG28A, ARG28B, ARG33B, ASN176A, ASN176B, ASP112A, ASP112B, ASP153B, ASP174A, ASP174B, ASP178A, ASP178B, ASP22B, GLN119A, GLN119B, GLN148A, GLN148B, GLN170A, GLN170B, GLY113A, GLY113B, GLY121A, GLY121B, GLY18A, GLY18B, GLY256A, GLY256B, GLY258A, ILE149A, ILE149B, ILE168A, ILE168B, LEU114A, LEU114B, LEU123A, LEU123B, LEU140A, LEU140B, LEU144A, LEU144B, LEU146A, LEU146B, LEU147A, LEU147B, LEU167A, LEU167B, LEU171A, LEU171B, LEU177A, LEU177B, LEU29A, LEU29B, LYS145A, LYS145B, MET109A, MET109B, MET260A, MET71A, PHE102A, PHE102B, PHE175A, PHE175B, PRO111A, PRO111B, PRO120A, PRO120B, PRO122A, PRO122B, PRO152B, PRO17A, PRO17B, PRO259A, THR116A, THR116B, THR117A, THR117B, THR134A, THR141A, THR141B, TYR110A, TYR110B, VAL118A, VAL118B, VAL142A, VAL142B, VAL150A, VAL150B, VAL166A, VAL166B, VAL172A, VAL172B, VAL179A, VAL179B