3QMW

redj with peg molecule bound in the active site

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 178
  • Norm. En. per Res.: -2.8367
• Hub Node: A(3)

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	0.0	-22.3941	-20.0674	-42.4615	39	0	0	1358	0	16	11
A-C	-7.9373	17.9353	-95.5009	-85.5029	40	4	0	3766	0	6	9
A-D	-72.239	-1.9851	-430.71	-504.9341	178	16	10	17896	1	41	36
B-C	-26.6626	-2.9492	-435.942	-465.5537	181	14	8	18245	2	45	37
B-D	0.0	-20.9862	-16.6671	-37.6533	23	0	1	1071	2	1	2
C-D	0.0	6.6682	-31.3854	-24.7172	40	8	0	2242	0	8	14

Interface residues

• A-B: ALA138A, ALA146A, ALA223A, ARG137A, ARG145A, ARG225A, ARG234A, ARG235A, ARG49B, ARG72B, ARG74B, ASP144A, ASP27B, GLN65B, GLU219A, GLU222A, GLU24B, GLY143A, GLY230A, GLY70B, HIS140A, HIS95B, LEU141A, LEU233A, LEU71B, LEU73B, MET220A, PHE232A, PRO218A, PRO226A, PRO25B, PRO26B, PRO28B, SER231A, SER46B, THR217A, THR229A, VAL221A, VAL45B
• A-C: ALA12C, ALA138A, ALA19C, ALA223A, ARG10C, ARG121A, ARG16C, ARG198A, ARG225A, ARG234A, ASP194A, GLN9C, GLU219A, GLU222A, HIS140A, HIS196A, LEU141A, LEU201A, LEU6C, LEU7C, PHE14C, PHE232A, PRO139A, PRO15C, PRO17C, PRO197A, PRO199A, PRO200A, PRO218A, PRO226A, SER11C, SER8C, THR228A, THR229A, TRP13C, TRP195A, TRP224A, TYR114A, TYR227A, VAL18C
• A-D: ALA12A, ALA12D, ALA19A, ALA19D, ALA20A, ALA20D, ALA22D, ALA23A, ALA23D, ALA255A, ALA255D, ALA29D, ALA30D, ALA60A, ALA60D, ALA85A, ALA85D, ALA87A, ALA87D, ALA89A, ALA89D, ALA91A, ALA91D, ARG129A, ARG16A, ARG16D, ARG235A, ARG235D, ARG250A, ARG250D, ARG252A, ARG252D, ARG49A, ARG49D, ARG54A, ARG54D, ARG69A, ARG69D, ARG72A, ARG72D, ARG96A, ARG96D, ASP169A, ASP251A, ASP251D, ASP27A, ASP27D, ASP57A, ASP57D, ASP90A, ASP90D, CYS37A, CYS37D, GLN52A, GLN52D, GLN65A, GLN65D, GLU24A, GLU24D, GLU260A, GLU260D, GLU53A, GLU53D, GLU58A, GLU58D, GLU75A, GLU75D, GLU86A, GLU86D, GLU93A, GLU93D, GLU94A, GLU94D, GLY247A, GLY247D, GLY258A, GLY258D, GLY50A, GLY50D, GLY56A, GLY56D, GLY68D, GLY70A, GLY70D, HIS256A, HIS256D, HIS95A, HIS95D, LEU112A, LEU112D, LEU237A, LEU237D, LEU253A, LEU253D, LEU254A, LEU254D, LEU257A, LEU257D, LEU261A, LEU261D, LEU33A, LEU33D, LEU55A, LEU55D, LEU66A, LEU66D, LEU71A, LEU71D, LEU84A, LEU84D, LEU92A, LEU92D, LEU97A, LEU97D, PHE132A, PHE14A, PHE14D, PHE208A, PHE208D, PHE38A, PHE38D, PHE48A, PHE48D, PRO15A, PRO15D, PRO17A, PRO17D, PRO21D, PRO248A, PRO248D, PRO25A, PRO25D, PRO26A, PRO26D, PRO28A, PRO28D, PRO32A, PRO32D, PRO63A, PRO63D, PRO67A, PRO67D, PRO83A, PRO83D, SER11A, SER11D, SER249A, SER249D, SER46A, SER46D, THR259A, THR259D, THR44A, THR44D, THR98D, TRP13A, TRP13D, TRP51A, TRP51D, TYR78A, TYR78D, VAL116A, VAL18A, VAL18D, VAL36A, VAL36D, VAL45A, VAL45D, VAL59A, VAL59D, VAL61A, VAL61D, VAL62A, VAL62D, VAL64A, VAL64D, VAL88A, VAL88D
• B-C: ALA12B, ALA12C, ALA19C, ALA20C, ALA23C, ALA255B, ALA255C, ALA29B, ALA29C, ALA30B, ALA31B, ALA60B, ALA60C, ALA85B, ALA85C, ALA87B, ALA87C, ALA89B, ALA89C, ALA91B, ALA91C, ARG10C, ARG129C, ARG16B, ARG16C, ARG235B, ARG235C, ARG250B, ARG250C, ARG252B, ARG252C, ARG49B, ARG49C, ARG54B, ARG54C, ARG69B, ARG69C, ARG72B, ARG72C, ARG96B, ARG96C, ASP251B, ASP251C, ASP27B, ASP27C, ASP57B, ASP57C, ASP90B, ASP90C, CYS37B, CYS37C, GLN52B, GLN52C, GLN65B, GLN65C, GLN9C, GLU24B, GLU260B, GLU260C, GLU53B, GLU53C, GLU58B, GLU58C, GLU75B, GLU75C, GLU86B, GLU86C, GLU93B, GLU93C, GLU94B, GLU94C, GLY246C, GLY247B, GLY247C, GLY258B, GLY258C, GLY50B, GLY50C, GLY56B, GLY56C, GLY68B, GLY68C, GLY70B, GLY70C, HIS236C, HIS256B, HIS256C, HIS95B, HIS95C, LEU112B, LEU112C, LEU233B, LEU237B, LEU237C, LEU253B, LEU253C, LEU254B, LEU254C, LEU257B, LEU257C, LEU261B, LEU261C, LEU33B, LEU55B, LEU55C, LEU66B, LEU66C, LEU6C, LEU71B, LEU71C, LEU7C, LEU84B, LEU84C, LEU92B, LEU92C, LEU97B, LEU97C, PHE14B, PHE14C, PHE208B, PHE208C, PHE38B, PHE38C, PHE48B, PHE48C, PRO15B, PRO15C, PRO17B, PRO17C, PRO21C, PRO238C, PRO248B, PRO248C, PRO25B, PRO25C, PRO26B, PRO26C, PRO28B, PRO28C, PRO32B, PRO63B, PRO63C, PRO67B, PRO67C, PRO83B, PRO83C, SER11B, SER11C, SER249B, SER249C, SER46B, SER46C, SER8C, THR259B, THR259C, THR44B, THR44C, TRP13B, TRP13C, TRP51B, TRP51C, TYR78B, TYR78C, VAL116B, VAL116C, VAL18B, VAL18C, VAL36B, VAL36C, VAL45B, VAL45C, VAL59B, VAL59C, VAL61B, VAL61C, VAL62B, VAL62C, VAL64B, VAL64C, VAL88B, VAL88C
• B-D: ALA12B, ARG127D, ARG16B, ARG198D, ARG225D, ASP202D, GLY230D, LEU201D, LEU233D, PHE232D, PRO15B, PRO17B, PRO197D, PRO199D, PRO200D, PRO204D, PRO226D, SER11B, SER231D, THR205D, THR228D, THR229D, VAL18B
• C-D: ALA138D, ALA223D, ARG179C, ARG198D, ARG225D, ARG49C, ARG69C, ARG72C, ARG74C, ASP194D, GLN65C, GLU219D, GLU222D, GLU75C, GLY143D, GLY230D, GLY70C, HIS140D, HIS196D, LEU141D, LEU201D, LEU71C, LEU73C, PHE232D, PRO139D, PRO197D, PRO199D, PRO200D, PRO226D, PRO25C, SER46C, THR228D, THR229D, THR44C, TRP195D, TRP224D, TYR114D, TYR142D, TYR227D, VAL45C