3DWP

crystal structure of the b-subunit of the ab5 toxin from e. coli with neu5gc

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 93
  • Norm. En. per Res.: -4.7409
• 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-C	-96.3245	14.5331	-344.308	-426.0994	98	25	2	11827	0	9	8
A-E	-108.6369	16.8996	-349.167	-440.9043	93	23	2	11886	0	9	9
B-D	-109.8254	17.9383	-348.177	-440.0641	93	21	2	12231	0	9	8
B-E	-95.37	14.9142	-341.241	-421.6968	92	22	2	11869	0	9	8
C-D	-94.737	14.023	-335.535	-416.249	94	20	2	11728	0	9	8

Interface residues

• A-C: ALA44C, ALA55A, ALA64A, ALA64C, ALA6A, ALA91C, ARG114A, ARG75A, ASN26C, ASN49A, ASN49C, ASN62A, ASN62C, ASP113A, ASP25C, ASP5A, CB7.0745345.84815, CYS103A, CYS109A, CYS31C, CYS45C, GLN18C, GLN23C, GLN63A, GLN72A, GLU108A, GLU1A, GLU1A5, GLU33C, GLY111A, GLY22C, GLY34C, GLY4A, GLY54A, GLY99A, HIS20C, ILE16C, ILE24C, ILE32C, ILE42C, LEU100A, LEU60A, LEU65A, LEU65C, LEU92C, LEU97A, LYS27C, LYS35C, LYS48C, LYS90C, MET47C, PHE110A, PHE19C, PHE30A, PHE30C, PHE57A, PHE57C, PHE67A, PHE88C, PRO112A, PRO28C, PRO73A, PRO86C, PRO87C, SER101A, SER41C, SER43C, SER46A, SER50A, SER51A, SER56A, SER58A, SER58C, THR102A, THR104A, THR105A, THR17C, THR21C, THR3A, THR59A, THR69C, THR70A, THR70C, THR93C, TRP2A, TRP53A, TYR29C, TYR61A, TYR61C, TYR66A, TYR66C, TYR68C, TYR77A, TYR85C, VAL52A, VAL74A, VAL89C, VAL98A
• A-E: ALA44A, ALA55E, ALA64A, ALA64E, ALA6E, ALA91A, ARG114E, ARG75E, ASN26A, ASN49A, ASN62A, ASN62E, ASP113E, ASP25A, ASP5E, CYS103E, CYS109E, CYS31A, CYS45A, GLN18A, GLN23A, GLN63E, GLN72E, GLU108E, GLU1E, GLU33A, GLY111E, GLY22A, GLY34A, GLY4E, GLY54E, GLY99E, HIS20A, ILE16A, ILE24A, ILE32A, ILE42A, LEU100E, LEU60E, LEU65A, LEU65E, LEU92A, LEU97E, LYS27A, LYS35A, LYS48A, LYS90A, MET47A, PHE110E, PHE19A, PHE30A, PHE57A, PHE57E, PHE67E, PHE88A, PRO112E, PRO28A, PRO86A, PRO87A, SER101E, SER41A, SER43A, SER46E, SER50E, SER51E, SER56E, SER58A, SER58E, THR102E, THR104E, THR105E, THR17A, THR21A, THR3E, THR59E, THR69A, THR70A, THR70E, THR93A, TRP2E, TRP53E, TYR29A, TYR61A, TYR61E, TYR66A, TYR66E, TYR68A, TYR77E, TYR85A, VAL52E, VAL74E, VAL89A, VAL98E
• B-D: ALA44B, ALA55D, ALA64D, ALA6D, ALA91B, ARG114D, ARG75D, ASN26B, ASN49D, ASN62B, ASN62D, ASP113D, ASP25B, ASP5D, CYS103D, CYS109D, CYS31B, CYS45B, GLN18B, GLN23B, GLN63D, GLN72D, GLU108D, GLU1D, GLU33B, GLY111D, GLY22B, GLY34B, GLY4D, GLY54D, GLY99D, HIS20B, ILE16B, ILE24B, ILE32B, ILE42B, LEU100D, LEU60D, LEU65B, LEU65D, LEU92B, LEU97D, LYS27B, LYS48B, LYS90B, MET10D, MET47B, PHE110D, PHE19B, PHE30B, PHE30D, PHE57B, PHE57D, PHE67D, PHE88B, PRO112D, PRO28B, PRO73D, PRO86B, PRO87B, SER101D, SER41B, SER43B, SER46D, SER51D, SER56D, SER58B, SER58D, THR102D, THR104D, THR105D, THR17B, THR21B, THR3D, THR59D, THR69B, THR70B, THR70D, THR93B, TRP2D, TRP53D, TYR29B, TYR61B, TYR61D, TYR66B, TYR66D, TYR68B, TYR77D, TYR85B, VAL52D, VAL74D, VAL89B, VAL98D
• B-E: ALA44E, ALA55B, ALA64B, ALA64E, ALA6B, ALA91E, ARG114B, ARG75B, ASN26E, ASN49E, ASN62B, ASN62E, ASP113B, ASP25E, ASP5B, CYS103B, CYS109B, CYS31E, CYS45E, GLN18E, GLN23E, GLN63B, GLN72B, GLU108B, GLU1B, GLU33E, GLY111B, GLY22E, GLY34E, GLY4B, GLY54B, GLY99B, HIS20E, ILE16E, ILE24E, ILE32E, ILE42E, LEU100B, LEU60B, LEU65B, LEU65E, LEU92E, LEU97B, LYS27E, LYS48E, LYS90E, MET47E, PHE110B, PHE19E, PHE30B, PHE30E, PHE57B, PHE57E, PHE67B, PHE88E, PRO112B, PRO28E, PRO86E, PRO87E, SER101B, SER43E, SER46B, SER50B, SER51B, SER56B, SER58B, SER58E, THR102B, THR104B, THR105B, THR17E, THR21E, THR3B, THR59B, THR69E, THR70B, THR70E, THR93E, TRP2B, TRP53B, TYR29E, TYR61B, TYR61E, TYR66B, TYR66E, TYR68E, TYR77B, TYR85E, VAL52B, VAL74B, VAL89E, VAL98B
• C-D: ALA44D, ALA55C, ALA64C, ALA64D, ALA6C, ALA91D, ARG114C, ARG75C, ASN26D, ASN62C, ASN62D, ASP113C, ASP25D, ASP5C, CYS103C, CYS109C, CYS31D, CYS45D, GLN18D, GLN23D, GLN63C, GLN72C, GLU108C, GLU1C, GLU33D, GLY111C, GLY22D, GLY34D, GLY4C, GLY54C, GLY99C, HIS20D, ILE16D, ILE24D, ILE32D, ILE42D, LEU100C, LEU60C, LEU65C, LEU65D, LEU92D, LEU97C, LYS27D, LYS35D, LYS48D, LYS90D, MET47D, PHE110C, PHE19D, PHE30D, PHE57C, PHE57D, PHE67C, PHE88D, PRO112C, PRO28D, PRO73C, PRO86D, PRO87D, SER101C, SER41D, SER43D, SER46C, SER46D, SER50C, SER51C, SER56C, SER58C, SER58D, THR102C, THR104C, THR105C, THR17D, THR21D, THR3C, THR59C, THR69D, THR70C, THR70D, THR93D, TRP2C, TRP53C, TYR29D, TYR61C, TYR61D, TYR66C, TYR66D, TYR68D, TYR77C, TYR85D, VAL52C, VAL74C, VAL89D, VAL98C