3A8H

crystal structure of nitrile hydratase mutant s113a complexed with trimethylacetamide

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 264
  • Norm. En. per Res.: -5.4866
• 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	-235.8486	-105.1927	-1107.43	-1448.4713	264	45	46	42682	8	75	72

Interface residues

• A-B: ALA113A, ALA11A, ALA12A, ALA134A, ALA144B, ALA14A, ALA164A, ALA16A, ALA185B, ALA186B, ALA199A, ALA22A, ALA22B, ALA24A, ALA28A, ALA30B, ALA42B, ALA45B, ALA49B, ALA79A, ALA81B, ALA8B, ALA96A, ALA99B, ARG133A, ARG135A, ARG138A, ARG141A, ARG141B, ARG156B, ARG158A, ARG167A, ARG21A, ARG56B, ARG65B, ARG75B, ASN105A, ASN10A, ASN21B, ASP161A, ASP193A, ASP193B, ASP195B, ASP202B, ASP20A, ASP23B, ASP30A, ASP53B, ASP6B, ASP76A, CYS109A, CYS146B, CYS194A, GLN11B, GLN15A, GLN202A, GLN90A, GLU131A, GLU139A, GLU146A, GLU150A, GLU156A, GLU159B, GLU165A, GLU31B, GLU33B, GLU41A, GLU46B, GLU48A, GLU49A, GLU60B, GLU63B, GLU74B, GLU92A, GLU94B, GLU96B, GLU9A, GLY100B, GLY101B, GLY121A, GLY12B, GLY148A, GLY14B, GLY191B, GLY196B, GLY197A, GLY197B, GLY25B, GLY31A, GLY33A, GLY3B, GLY42A, GLY43B, GLY77A, GLY79B, GLY88B, GLY9B, HIS139B, HIS155B, HIS181B, HIS18B, HIS29B, HIS34B, HIS5B, HIS66B, ILE140B, ILE155A, ILE157A, ILE167B, ILE189A, ILE196A, ILE200A, ILE24B, ILE78B, ILE89B, ILE94A, LEU103A, LEU105B, LEU111A, LEU120A, LEU122A, LEU144A, LEU189B, LEU195A, LEU203B, LEU25A, LEU29A, LEU34A, LEU35B, LEU39B, LEU47B, LEU74A, LEU7B, LEU83B, LEU90B, LEU95B, LEU98B, LYS104A, LYS128A, LYS142A, LYS15B, LYS160B, LYS183B, LYS192A, LYS32A, LYS44A, MET142B, MET147A, MET1B, MET40B, MET62B, MET68B, MET69B, MET84B, PHE103B, PHE130A, PHE13B, PHE184B, PHE190B, PHE204B, PHE26A, PHE28B, PHE41B, PHE47A, PHE50B, PHE51A, PRO102B, PRO104B, PRO123A, PRO124A, PRO13A, PRO140A, PRO143B, PRO162B, PRO164B, PRO178B, PRO17A, PRO17B, PRO201A, PRO26B, PRO36A, PRO36B, PRO53A, PRO64B, PRO71B, PRO89A, SER110A, SER129A, SER145A, SER154B, SER192B, SER198B, SER19A, SER38B, SER52A, SER97B, THR115A, THR125A, THR149A, THR152B, THR157B, THR158B, THR162A, THR163A, THR166A, THR179B, THR191A, THR194B, THR19B, THR27B, THR46A, THR70B, THR75A, THR78A, THR82B, THR8A, THR91B, TRP117A, TRP126A, TRP161B, TRP23A, TRP32B, TRP43A, TYR127A, TYR132A, TYR145B, TYR160A, TYR168A, TYR180B, TYR207B, TYR37B, TYR39A, TYR67B, TYR72B, TYR73B, TYR76B, TYR93A, VAL106A, VAL108A, VAL10B, VAL136A, VAL137A, VAL143A, VAL159A, VAL16B, VAL182B, VAL18A, VAL190A, VAL198A, VAL199B, VAL200B, VAL201B, VAL20B, VAL35A, VAL40A, VAL44B, VAL4B, VAL52B, VAL59B, VAL77B, VAL80B, VAL85B, VAL95A, VAL97A