3E2A

h. influenzae beta-carbonic anhydrase, variant y181f with 100 mm bicarbonate

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 100
  • Norm. En. per Res.: -3.9562
• Hub Node: C(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	-58.139	-71.2869	-217.015	-346.441	97	12	0	9165	8	44	53
B-C	0.0	0.0	-0.0023	-0.0023	2	0	0	3	0	1	1
B-E	-13.0753	10.0164	-65.1783	-68.2372	40	2	2	3212	0	12	17
C-D	-68.4642	-101.7832	-225.376	-395.6234	100	9	0	9203	10	44	51
C-E	-94.7017	30.989	-830.847	-894.5597	244	37	21	32500	2	58	50
C-F	0.0	0.0	-53.2608	-53.2608	30	2	1	1690	0	2	1
D-E	0.0	0.0	-55.2571	-55.2571	30	2	1	1746	0	2	1
D-F	-93.0678	31.8322	-858.469	-919.7046	247	33	21	33194	3	59	56
E-F	-59.6737	-94.1106	-204.984	-358.7683	92	8	0	8825	10	44	53

Interface residues

• A-B: ALA109A, ALA109B, ALA167A, ALA167B, ARG124A, ARG124B, ARG160A, ARG160B, ARG198A, ARG198B, ARG206A, ASN117A, ASN117B, ASN118A, ASN118B, ASN157A, ASN157B, ASP110A, ASP110B, ASP112A, ASP112B, ASP125A, ASP125B, ASP74A, ASP74B, GLN69A, GLN69B, GLN82A, GLN82B, GLU169A, GLU169B, GLU202A, GLU202B, GLY114A, GLY114B, GLY159A, GLY159B, HIS122A, HIS122B, HIS130A, HIS72A, HIS72B, ILE116A, ILE116B, ILE123A, ILE123B, ILE126A, ILE126B, ILE163A, ILE163B, ILE209A, ILE71A, ILE71B, LEU113A, LEU113B, LEU115A, LEU115B, LEU120A, LEU120B, LEU121A, LEU121B, LEU158A, LEU158B, LEU78A, LEU78B, LYS111A, LYS111B, LYS129A, LYS129B, LYS165A, LYS165B, PHE128A, PHE128B, PHE75A, PHE75B, SER162A, SER162B, SER166A, SER166B, SER79A, SER79B, THR161A, THR161B, THR73A, THR73B, TRP119A, TRP119B, TRP127A, TRP127B, TYR156A, TYR156B, TYR205A, TYR205B, VAL164A, VAL164B, VAL70A, VAL70B
• B-C: PHE187B, TYR12C
• B-E: ALA208B, ALA208E, ALA210B, ALA210E, ARG206B, ARG206E, ARG211B, ARG211E, ASN207B, ASN207E, ASN219E, ASP216B, ASP216E, GLU199B, GLU199E, GLU217B, GLU217E, GLU218B, GLU218E, GLY192E, ILE203B, ILE203E, ILE209B, ILE209E, ILE214B, ILE214E, ILE220B, LEU212B, LEU212E, LEU215B, LEU215E, MET194E, SER197B, SER204B, SER204E, SER213B, SER213E, THR196B, THR200B, THR200E
• C-D: ALA109C, ALA109D, ALA167D, ARG124C, ARG124D, ARG160C, ARG160D, ARG198C, ARG198D, ARG206D, ASN117C, ASN117D, ASN118C, ASN118D, ASN157C, ASN157D, ASP110C, ASP110D, ASP112C, ASP112D, ASP125C, ASP125D, ASP74C, ASP74D, GLN69C, GLN69D, GLN82C, GLN82D, GLU153C, GLU153D, GLU169C, GLU169D, GLU202C, GLU202D, GLY114C, GLY114D, GLY159C, GLY159D, HIS122C, HIS122D, HIS130C, HIS130D, HIS72C, HIS72D, ILE116C, ILE116D, ILE123C, ILE123D, ILE126C, ILE126D, ILE163C, ILE163D, ILE209C, ILE209D, ILE71C, ILE71D, LEU113C, LEU113D, LEU115C, LEU115D, LEU120C, LEU120D, LEU121C, LEU121D, LEU158C, LEU158D, LEU78C, LEU78D, LYS111C, LYS111D, LYS129C, LYS129D, LYS165C, LYS165D, PHE128C, PHE128D, PHE75C, PHE75D, SER162C, SER162D, SER166C, SER166D, SER79C, SER79D, THR161C, THR161D, THR73C, THR73D, TRP119C, TRP119D, TRP127C, TRP127D, TYR156C, TYR156D, TYR205C, TYR205D, VAL164C, VAL164D, VAL70C, VAL70D
• C-E: ALA106C, ALA106E, ALA107C, ALA107E, ALA15C, ALA15E, ALA49C, ALA49E, ALA67C, ALA67E, ALA84C, ALA84E, ALA9C, ALA9E, ARG17C, ARG17E, ARG46C, ARG46E, ARG64C, ARG64E, ASN100C, ASN10C, ASN10E, ASN117C, ASN117E, ASN118C, ASN118E, ASN11C, ASN11E, ASN184E, ASN54C, ASN54E, ASN65C, ASN65E, ASN68C, ASN68E, ASN76C, ASN76E, ASP112C, ASP112E, ASP182C, ASP182E, ASP185C, ASP185E, ASP190C, ASP190E, ASP2C, ASP2E, ASP44C, ASP44E, ASP74C, ASP74E, ASP86C, ASP86E, CYS101C, CYS101E, CYS42C, CYS42E, CYS77C, CYS77E, CYS96E, GLN16C, GLN16E, GLN191C, GLN191E, GLN33E, GLN69C, GLN69E, GLN6C, GLN6E, GLN82C, GLN82E, GLU50C, GLU50E, GLU56C, GLU56E, GLU59C, GLU59E, GLU91C, GLU91E, GLY102C, GLY102E, GLY103C, GLY103E, GLY114C, GLY114E, GLY178C, GLY178E, GLY186C, GLY186E, GLY192C, GLY192E, GLY41C, GLY41E, GLY58C, GLY58E, HIS105C, HIS105E, HIS122C, HIS122E, HIS177C, HIS177E, HIS32E, HIS36C, HIS36E, HIS63C, HIS63E, HIS92C, HIS92E, HIS98C, HIS98E, ILE104C, ILE104E, ILE116C, ILE116E, ILE163C, ILE163E, ILE40C, ILE40E, ILE4C, ILE4E, ILE71C, ILE71E, ILE90C, ILE93C, ILE93E, ILE94C, ILE94E, LEU113C, LEU113E, LEU115C, LEU115E, LEU120C, LEU120E, LEU121C, LEU121E, LEU174C, LEU176C, LEU176E, LEU188C, LEU188E, LEU38C, LEU38E, LEU52C, LEU52E, LEU55C, LEU55E, LEU60C, LEU60E, LEU78C, LEU78E, LEU7C, LEU7E, LEU88C, LEU88E, LYS111C, LYS111E, LYS173C, LYS173E, LYS19C, LYS3C, LYS3E, LYS51C, LYS51E, LYS5C, LYS5E, MET18C, MET18E, MET194C, MET194E, MET1C, MET1E, PHE181C, PHE181E, PHE187C, PHE187E, PHE61C, PHE61E, PHE75C, PHE75E, PHE8C, PHE8E, PRO35C, PRO35E, PRO48C, PRO48E, PRO57C, PRO57E, SER13C, SER13E, SER162C, SER162E, SER175C, SER175E, SER43C, SER43E, SER45C, SER45E, SER79C, SER79E, THR161C, THR161E, THR196C, THR196E, THR34C, THR34E, THR53C, THR53E, THR73C, THR73E, TRP119C, TRP119E, TRP14C, TRP14E, TRP179C, TRP179E, TRP39C, TRP39E, TYR12C, TYR12E, TYR37C, TYR37E, TYR83C, TYR83E, VAL180C, VAL180E, VAL183C, VAL183E, VAL189C, VAL189E, VAL47C, VAL47E, VAL62C, VAL62E, VAL66C, VAL66E, VAL70C, VAL70E, VAL80C, VAL80E, VAL81C, VAL81E, VAL87C, VAL87E
• C-F: ASN118C, ASN118F, ASN76C, ASN76F, ASP74C, ASP74F, CYS77C, CYS77F, GLN82C, GLN82F, HIS72C, HIS72F, ILE163C, ILE163F, ILE71C, ILE71F, LEU115C, LEU115F, LEU78C, LEU78F, PHE75C, PHE75F, SER162C, SER162F, SER79C, SER79F, THR161C, THR161F, THR73C, THR73F
• D-E: ASN118D, ASN118E, ASN76D, ASN76E, ASP74D, ASP74E, CYS77D, CYS77E, GLN82D, GLN82E, HIS72D, HIS72E, ILE163D, ILE163E, ILE71D, ILE71E, LEU115D, LEU115E, LEU78D, LEU78E, PHE75D, PHE75E, SER162D, SER162E, SER79D, SER79E, THR161D, THR161E, THR73D, THR73E
• D-F: ALA106D, ALA106F, ALA107D, ALA107F, ALA15D, ALA15F, ALA30D, ALA49D, ALA49F, ALA67D, ALA67F, ALA84D, ALA84F, ALA9D, ALA9F, ARG17D, ARG17F, ARG46D, ARG46F, ARG64D, ARG64F, ASN100F, ASN10D, ASN10F, ASN117D, ASN117F, ASN118D, ASN118F, ASN11D, ASN11F, ASN184F, ASN54D, ASN54F, ASN65D, ASN65F, ASN68D, ASN68F, ASN76D, ASN76F, ASP112D, ASP112F, ASP182D, ASP182F, ASP185D, ASP185F, ASP190D, ASP190F, ASP2D, ASP2F, ASP31D, ASP44D, ASP44F, ASP74D, ASP74F, ASP86D, ASP86F, CYS101D, CYS101F, CYS42D, CYS42F, CYS77D, CYS77F, CYS96D, GLN16D, GLN16F, GLN191D, GLN191F, GLN33D, GLN69D, GLN69F, GLN6D, GLN6F, GLN82D, GLN82F, GLU50D, GLU50F, GLU56D, GLU56F, GLU59D, GLU59F, GLU91D, GLU91F, GLY102D, GLY102F, GLY103D, GLY103F, GLY114D, GLY114F, GLY178D, GLY178F, GLY186D, GLY186F, GLY192D, GLY192F, GLY41D, GLY41F, GLY58D, GLY58F, HIS105D, HIS105F, HIS122D, HIS122F, HIS177D, HIS177F, HIS32D, HIS36D, HIS36F, HIS63D, HIS63F, HIS92D, HIS92F, HIS98D, HIS98F, ILE104D, ILE104F, ILE116D, ILE116F, ILE163D, ILE163F, ILE40D, ILE40F, ILE4D, ILE4F, ILE71D, ILE71F, ILE90D, ILE90F, ILE93D, ILE93F, ILE94D, ILE94F, LEU113D, LEU113F, LEU115D, LEU115F, LEU120D, LEU120F, LEU121D, LEU121F, LEU176D, LEU176F, LEU188D, LEU188F, LEU38D, LEU38F, LEU52D, LEU52F, LEU55D, LEU55F, LEU60D, LEU60F, LEU78D, LEU78F, LEU7D, LEU7F, LEU88D, LEU88F, LYS111D, LYS111F, LYS173D, LYS173F, LYS3D, LYS3F, LYS51D, LYS51F, LYS5D, LYS5F, LYS89D, MET18D, MET18F, MET194D, MET194F, MET1D, MET1F, PHE181D, PHE181F, PHE187D, PHE187F, PHE61D, PHE61F, PHE75D, PHE75F, PHE8D, PHE8F, PRO35D, PRO35F, PRO48D, PRO48F, PRO57D, PRO57F, SER13D, SER13F, SER162D, SER162F, SER175D, SER175F, SER43D, SER43F, SER45D, SER45F, SER79D, SER79F, THR161D, THR161F, THR196D, THR196F, THR34D, THR34F, THR53D, THR53F, THR73D, THR73F, THR99F, TRP119D, TRP119F, TRP14D, TRP14F, TRP179D, TRP179F, TRP39D, TRP39F, TYR12D, TYR12F, TYR37D, TYR37F, TYR83D, TYR83F, VAL180D, VAL180F, VAL183D, VAL183F, VAL189D, VAL189F, VAL47D, VAL47F, VAL62D, VAL62F, VAL66D, VAL66F, VAL70D, VAL70F, VAL80D, VAL80F, VAL81D, VAL81F, VAL87D, VAL87F
• E-F: ALA109E, ARG124E, ARG124F, ARG160E, ARG160F, ARG198E, ARG198F, ARG206F, ASN117E, ASN117F, ASN118E, ASN118F, ASN157E, ASN157F, ASP110E, ASP110F, ASP112E, ASP112F, ASP125E, ASP125F, ASP74E, ASP74F, GLN69E, GLN69F, GLN82E, GLN82F, GLU153E, GLU153F, GLU169E, GLU169F, GLU202E, GLU202F, GLY114E, GLY114F, GLY159E, GLY159F, HIS122E, HIS122F, HIS72E, HIS72F, ILE116E, ILE116F, ILE123E, ILE123F, ILE126E, ILE126F, ILE163E, ILE163F, ILE71E, ILE71F, LEU113E, LEU113F, LEU115E, LEU115F, LEU120E, LEU120F, LEU121E, LEU121F, LEU158E, LEU158F, LEU78E, LEU78F, LYS111E, LYS111F, LYS129E, LYS129F, LYS165E, LYS165F, PHE128E, PHE128F, PHE75E, PHE75F, SER162E, SER162F, SER166E, SER166F, SER79E, THR161E, THR161F, THR73E, THR73F, TRP119E, TRP119F, TRP127E, TRP127F, TYR156E, TYR156F, TYR205F, VAL164E, VAL164F, VAL70E, VAL70F