2AZ5

crystal structure of tnf-alpha with a small molecule inhibitor

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 95
  • Norm. En. per Res.: -3.069
• Hub Node: A(2)

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	-39.2074	0.7455	-253.097	-291.5589	95	18	11	11084	0	10	12
A-C	0.0	0.0	-1.3325	-1.3325	15	0	0	278	0	2	5
B-D	-44.3023	0.0	-93.8103	-138.1126	54	4	1	3574	0	2	1
C-D	-42.1359	-2.5883	-250.972	-295.6962	102	13	11	10904	0	10	13

Interface residues

• A-B: ALA145B, ALA14B, ALA156B, ALA33B, ALA35B, ALA38B, ALA84A, ALA96A, ARG32B, ARG82A, ASN34B, ASN39B, ASN92A, ASP10B, ASP130A, ASP143B, CYS101A, GLN125A, GLN149B, GLN61B, GLU116A, GLU116B, GLU146B, GLY121A, GLY122A, GLY148B, GLY153B, GLY54A, GLY66B, GLY68B, HIS15B, HIS73A, HIS78A, ILE118A, ILE118B, ILE154B, ILE155A, ILE155B, ILE58A, ILE80A, ILE97A, LEU120A, LEU126A, LEU132A, LEU157A, LEU157B, LEU36B, LEU37B, LEU55A, LEU57A, LEU57B, LEU63B, LEU75A, LEU76A, LEU93A, LEU94A, LYS112B, LYS11A, LYS11B, LYS65B, LYS90A, LYS98A, LYS98B, PHE124A, PHE152B, PHE64B, PRO100A, PRO113B, PRO117A, PRO117B, PRO12B, SER147B, SER60B, SER81A, SER95A, SER99A, THR77A, THR79A, THR89A, TRP114B, TYR115B, TYR119A, TYR119B, TYR151B, TYR56A, TYR59A, TYR59B, VAL123A, VAL13B, VAL150B, VAL16B, VAL17B, VAL62B, VAL74A, VAL91A
• A-C: ASN39C, ASP10A, ASP10C, GLN149A, GLN149C, GLU146A, GLU146C, GLY148A, GLY148C, LEU36A, LEU36C, LYS11A, LYS11C, SER147A, SER147C
• B-D: ALA96B, ALA96D, ARG82B, ARG82D, ASN92B, ASN92D, GLN125B, GLN125D, GLU127B, GLU127D, GLU53B, GLY121B, GLY121D, GLY122B, GLY122D, HIS78B, HIS78D, ILE118D, ILE58B, ILE58D, ILE80B, ILE80D, ILE97B, ILE97D, LEU120B, LEU120D, LEU126B, LEU126D, LEU157B, LEU157D, LEU55B, LEU55D, LEU57B, LEU57D, LEU93B, LEU93D, LEU94B, LEU94D, PHE124B, PHE124D, SER95B, SER95D, THR79B, THR79D, THR89D, TYR119B, TYR119D, TYR56B, TYR56D, TYR87B, VAL123B, VAL123D, VAL91B, VAL91D
• C-D: ALA145D, ALA14D, ALA156D, ALA33D, ALA35D, ALA38D, ALA84C, ALA96C, ARG32D, ARG82C, ASN34D, ASN39D, ASN92C, ASP10D, ASP130C, ASP143D, CYS101C, GLN125C, GLN149D, GLN61C, GLN61D, GLN67D, GLU116C, GLU116D, GLU127C, GLU146D, GLY121C, GLY122C, GLY148D, GLY153D, GLY54C, GLY66D, GLY68D, HIS15D, HIS73C, HIS78C, ILE118C, ILE118D, ILE154D, ILE155C, ILE155D, ILE58C, ILE80C, ILE97C, LEU120C, LEU126C, LEU132C, LEU157C, LEU157D, LEU36D, LEU37D, LEU55C, LEU57C, LEU57D, LEU63D, LEU75C, LEU76C, LEU93C, LEU94C, LYS112D, LYS11C, LYS11D, LYS65D, LYS90C, LYS98C, LYS98D, PHE124C, PHE152D, PHE64D, PRO100C, PRO100D, PRO113D, PRO117C, PRO117D, PRO12D, SER147D, SER60C, SER60D, SER71C, SER81C, SER95C, SER99C, THR77C, THR79C, THR89C, TRP114D, TYR115D, TYR119C, TYR119D, TYR151D, TYR56C, TYR59C, TYR59D, VAL123C, VAL13D, VAL150D, VAL16D, VAL17D, VAL41D, VAL62D, VAL74C, VAL91C