2BMA

the crystal structure of plasmodium falciparum glutamate dehydrogenase, a putative target for novel antimalarial drugs

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 157
  • Norm. En. per Res.: -5.4132
• Hub Node: A(4)

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	-40.1997	-24.6318	-114.131	-178.9624	73	9	1	5601	2	10	28
A-C	-79.3787	-35.1168	-293.771	-408.2665	113	32	2	11287	3	27	17
A-E	-152.1732	-231.1306	-466.561	-849.8647	157	38	4	17716	17	66	63
A-F	-84.0974	-35.4843	-293.111	-412.6927	113	32	2	11378	3	27	17
B-C	-147.0378	-229.9223	-460.082	-837.0421	156	36	4	17623	17	65	63
B-D	-64.8562	-33.4183	-285.639	-383.9134	113	16	2	11269	2	27	17
B-E	-71.5709	-33.1206	-293.831	-398.5225	113	18	2	11407	3	27	19
C-D	-41.4554	-24.9054	-121.359	-187.7198	73	11	1	5632	2	10	28
C-F	-78.9572	-35.3249	-290.85	-405.132	112	30	2	11247	3	27	17
D-E	-63.6217	-33.6889	-290.172	-387.4826	113	17	2	11315	2	27	17
D-F	-147.1342	-228.5505	-459.395	-835.0797	156	38	3	17531	17	65	63
E-F	-42.5853	-25.3449	-124.8	-192.7302	74	12	1	5749	2	10	28

Interface residues

• A-B: ALA146A, ALA146B, ARG153A, ARG153B, ARG61A, ARG61B, ASN138A, ASN138B, ASN149A, ASN149B, ASN185A, ASN185B, ASN68A, ASN68B, ASP137A, ASP137B, ASP66A, ASP66B, ASP67A, ASP67B, CYS63A, CYS63B, GLN145A, GLN145B, GLN179A, GLN179B, GLN71A, GLN71B, GLU139A, GLU139B, GLU150A, GLU150B, GLY69A, GLY69B, HIS154A, HIS154B, ILE183A, ILE183B, LEU141A, LEU141B, LEU151A, LEU151B, LEU65A, LEU65B, LYS142A, LYS142B, LYS181A, LYS181B, LYS182A, LYS182B, MET148A, MET148B, PHE147A, PHE147B, PHE60A, PHE60B, SER136A, SER136B, SER186A, SER186B, TRP64A, TRP64B, TYR152A, TYR152B, TYR175A, TYR180A, TYR180B, VAL184A, VAL184B, VAL62A, VAL62B, VAL70A, VAL70B
• A-C: ALA378C, ALA439C, ALA84C, ARG-16C, ARG153C, ARG171A, ARG56C, ASN114C, ASN138A, ASN185A, ASN188A, ASN196A, ASN387A, ASN387C, ASN82C, ASP-20C, ASP137A, ASP160C, CYS144A, CYS158C, CYS447C, GLN145A, GLN179A, GLN386A, GLN386C, GLN389A, GLN389C, GLN445C, GLN80C, GLU139A, GLU172A, GLU383C, GLU404C, GLU440C, GLU444C, GLU55C, GLY-17C, GLY118C, GLY122C, GLY156C, GLY170A, GLY174A, GLY178A, GLY189A, GLY200A, GLY201A, GLY381C, GLY446C, GLY86C, HIS154C, HIS392A, ILE155C, ILE173A, ILE183A, ILE443C, ILE58C, LEU119C, LEU141A, LEU176A, LEU382C, LEU436C, LEU85C, LYS-19C, LYS-21C, LYS142A, LYS181A, LYS182A, LYS194A, LYS198A, LYS401C, LYS437C, LYS89C, MET121C, MET384C, PHE-15C, PHE187A, PHE388A, PHE388C, PHE390A, PHE390C, PHE448C, PRO157A, PRO157C, PRO87C, SER120C, SER136A, SER186A, SER380C, SER385A, SER385C, SER391A, SER391C, SER441C, SER83C, THR-18C, THR117C, THR159C, THR192C, THR394A, TRP199A, TRP393A, TRP393C, TYR175A, TYR177A, TYR180A, TYR42C, TYR442C, TYR88C, VAL161C, VAL184A, VAL197A, VAL377C, VAL438C
• A-E: ALA146A, ALA146E, ALA57A, ALA57E, ALA84A, ALA84E, ARG-16A, ARG-16E, ARG10A, ARG10E, ARG153A, ARG153E, ARG56A, ARG56E, ARG61A, ARG61E, ARG72A, ARG72E, ARG75A, ARG75E, ARG78A, ARG78E, ASN149A, ASN149E, ASN17A, ASN17E, ASN68A, ASN68E, ASN74A, ASN74E, ASN82A, ASN82E, ASN99A, ASN99E, ASP-20A, ASP-20E, ASP129A, ASP129E, ASP15A, ASP15E, ASP66A, ASP66E, ASP67A, CYS447A, CYS447E, CYS63A, CYS63E, CYS76A, CYS76E, GLN18A, GLN18E, GLN59A, GLN59E, GLN71A, GLN71E, GLN80A, GLN80E, GLU150A, GLU150E, GLU49A, GLU49E, GLU53A, GLU53E, GLU55A, GLU55E, GLY-17A, GLY-17E, GLY446A, GLY446E, GLY69A, GLY69E, HIS154A, HIS154E, ILE111A, ILE111E, ILE443A, ILE443E, ILE47A, ILE47E, ILE48A, ILE58A, ILE58E, LEU-22A, LEU-22E, LEU100A, LEU100E, LEU14A, LEU14E, LEU151A, LEU151E, LEU22A, LEU22E, LEU51A, LEU51E, LEU65A, LEU65E, LYS-21A, LYS-21E, LYS104A, LYS104E, LYS13A, LYS13E, LYS142A, LYS73A, LYS73E, MET12E, PHE-15A, PHE-15E, PHE108A, PHE108E, PHE21A, PHE21E, PHE448A, PHE448E, PHE60A, PHE60E, PHE77A, PHE77E, PRO16A, PRO16E, PRO46A, PRO46E, PRO54A, PRO54E, SER52A, SER52E, SER83A, SER83E, THR-18A, THR-18E, THR159A, THR159E, THR50A, THR50E, TRP64A, TRP64E, TYR152A, TYR152E, TYR442A, TYR442E, TYR81A, TYR81E, TYR88A, TYR88E, VAL-13A, VAL-14A, VAL-14E, VAL11A, VAL11E, VAL62A, VAL62E, VAL70A, VAL70E, VAL79A, VAL79E, VAL98A, VAL98E
• A-F: ALA378A, ALA439A, ALA84A, ARG-16A, ARG153A, ARG171F, ARG56A, ASN114A, ASN138F, ASN185F, ASN188F, ASN196F, ASN387A, ASN387F, ASN82A, ASP-20A, ASP137F, ASP160A, CYS144F, CYS158A, CYS447A, GLN145F, GLN179F, GLN386A, GLN386F, GLN389A, GLN389F, GLN445A, GLN80A, GLU139F, GLU172F, GLU383A, GLU404A, GLU440A, GLU444A, GLU55A, GLY-17A, GLY118A, GLY122A, GLY156A, GLY170F, GLY174F, GLY178F, GLY189F, GLY200F, GLY201F, GLY381A, GLY446A, GLY86A, HIS154A, HIS392F, ILE155A, ILE173F, ILE183F, ILE443A, ILE58A, LEU119A, LEU141F, LEU176F, LEU382A, LEU436A, LEU85A, LYS-19A, LYS-21A, LYS142F, LYS181F, LYS182F, LYS194F, LYS198F, LYS401A, LYS437A, LYS89A, MET121A, MET384A, PHE-15A, PHE187F, PHE388A, PHE388F, PHE390A, PHE390F, PHE448A, PRO157A, PRO157F, PRO87A, SER120A, SER136F, SER186F, SER380A, SER385A, SER385F, SER391A, SER391F, SER441A, SER83A, THR-18A, THR117A, THR159A, THR192A, THR394F, TRP199F, TRP393A, TRP393F, TYR175F, TYR177F, TYR180F, TYR42A, TYR442A, TYR88A, VAL161A, VAL184F, VAL197F, VAL377A, VAL438A
• B-C: ALA146B, ALA146C, ALA57B, ALA57C, ALA84B, ALA84C, ARG-16B, ARG-16C, ARG10B, ARG10C, ARG153B, ARG153C, ARG56B, ARG56C, ARG61B, ARG61C, ARG72B, ARG72C, ARG75B, ARG75C, ARG78B, ARG78C, ASN149B, ASN149C, ASN17B, ASN17C, ASN68B, ASN68C, ASN74B, ASN74C, ASN82B, ASN82C, ASN99B, ASN99C, ASP-20B, ASP-20C, ASP129B, ASP129C, ASP15B, ASP15C, ASP66B, ASP66C, ASP67C, CYS447B, CYS447C, CYS63B, CYS63C, CYS76B, CYS76C, GLN18B, GLN18C, GLN59B, GLN59C, GLN71B, GLN71C, GLN80B, GLN80C, GLU150B, GLU150C, GLU49B, GLU49C, GLU53B, GLU53C, GLU55B, GLU55C, GLY-17B, GLY-17C, GLY446B, GLY446C, GLY69B, GLY69C, HIS154B, HIS154C, ILE111B, ILE111C, ILE443B, ILE443C, ILE47B, ILE47C, ILE48C, ILE58B, ILE58C, LEU-22B, LEU-22C, LEU100B, LEU100C, LEU14B, LEU14C, LEU151B, LEU151C, LEU22B, LEU22C, LEU51B, LEU51C, LEU65B, LEU65C, LYS-21B, LYS-21C, LYS104B, LYS104C, LYS13B, LYS13C, LYS73B, LYS73C, MET12B, PHE-15B, PHE-15C, PHE108B, PHE108C, PHE21B, PHE21C, PHE448B, PHE448C, PHE60B, PHE60C, PHE77B, PHE77C, PRO16B, PRO16C, PRO46B, PRO46C, PRO54B, PRO54C, SER52B, SER52C, SER83B, SER83C, THR-18B, THR-18C, THR159B, THR159C, THR50B, THR50C, TRP64B, TRP64C, TYR152B, TYR152C, TYR442B, TYR442C, TYR81B, TYR81C, TYR88B, TYR88C, VAL-13C, VAL-14B, VAL-14C, VAL11B, VAL11C, VAL62B, VAL62C, VAL70B, VAL70C, VAL79B, VAL79C, VAL98B, VAL98C
• B-D: ALA378B, ALA439B, ALA84B, ARG-16B, ARG153B, ARG171D, ARG56B, ASN138D, ASN185D, ASN188D, ASN196D, ASN387B, ASN387D, ASN408B, ASN82B, ASP-20B, ASP137D, ASP160B, CYS144D, CYS158B, CYS447B, GLN145D, GLN179D, GLN386B, GLN386D, GLN389B, GLN389D, GLN445B, GLN80B, GLU139D, GLU172D, GLU383B, GLU404B, GLU440B, GLU444B, GLU55B, GLY-17B, GLY118B, GLY122B, GLY156B, GLY170D, GLY174D, GLY178D, GLY189D, GLY200D, GLY201D, GLY381B, GLY446B, GLY86B, HIS154B, HIS392D, ILE155B, ILE173D, ILE183D, ILE443B, ILE58B, LEU119B, LEU141D, LEU176D, LEU382B, LEU436B, LEU85B, LYS-19B, LYS-21B, LYS142D, LYS181D, LYS182D, LYS194D, LYS198D, LYS401B, LYS437B, LYS89B, MET121B, MET384B, PHE-15B, PHE187D, PHE388B, PHE388D, PHE390B, PHE390D, PHE448B, PRO157B, PRO157D, PRO87B, SER115B, SER120B, SER136D, SER186D, SER380B, SER385B, SER385D, SER391D, SER441B, SER83B, THR-18B, THR117B, THR159B, THR192B, THR394D, TRP199D, TRP393B, TRP393D, TYR175D, TYR177D, TYR180D, TYR42B, TYR442B, TYR88B, VAL161B, VAL184D, VAL197D, VAL377B, VAL438B
• B-E: ALA378E, ALA439E, ALA84E, ARG-16E, ARG153E, ARG171B, ARG56E, ASN138B, ASN185B, ASN188B, ASN196B, ASN387B, ASN387E, ASN408E, ASN82E, ASP-20E, ASP137B, ASP160E, CYS144B, CYS158E, CYS447E, GLN145B, GLN179B, GLN386B, GLN386E, GLN389B, GLN389E, GLN445E, GLN80E, GLU139B, GLU172B, GLU383E, GLU404E, GLU440E, GLU444E, GLU55E, GLY-17E, GLY118E, GLY122E, GLY156E, GLY170B, GLY174B, GLY178B, GLY189B, GLY200B, GLY201B, GLY381E, GLY446E, GLY86E, HIS154E, HIS392B, ILE155E, ILE173B, ILE183B, ILE443E, ILE58E, LEU119E, LEU141B, LEU176B, LEU382E, LEU436E, LEU85E, LYS-19E, LYS-21E, LYS142B, LYS181B, LYS182B, LYS194B, LYS198B, LYS401E, LYS437E, LYS89E, MET121E, MET384E, PHE-15E, PHE187B, PHE388B, PHE388E, PHE390B, PHE390E, PHE448E, PRO157B, PRO157E, PRO87E, SER115E, SER120E, SER136B, SER186B, SER380E, SER385B, SER385E, SER391B, SER441E, SER83E, THR-18E, THR117E, THR159E, THR192E, THR394B, TRP199B, TRP393B, TRP393E, TYR175B, TYR177B, TYR180B, TYR42E, TYR442E, TYR88E, VAL161E, VAL184B, VAL197B, VAL377E, VAL438E
• C-D: ALA146C, ALA146D, ARG153C, ARG153D, ARG61C, ARG61D, ASN138C, ASN138D, ASN149C, ASN149D, ASN185C, ASN185D, ASN68C, ASN68D, ASP137C, ASP137D, ASP66C, ASP66D, ASP67C, ASP67D, CYS63C, CYS63D, GLN145C, GLN145D, GLN179C, GLN179D, GLN71C, GLN71D, GLU139C, GLU139D, GLU150C, GLU150D, GLY69C, GLY69D, HIS154C, HIS154D, ILE183C, ILE183D, LEU141C, LEU141D, LEU151C, LEU151D, LEU65C, LEU65D, LYS142C, LYS142D, LYS181C, LYS181D, LYS182C, LYS182D, MET148C, MET148D, PHE147C, PHE147D, PHE60C, PHE60D, SER136C, SER136D, SER186C, SER186D, TRP64C, TRP64D, TYR152C, TYR152D, TYR175C, TYR180C, TYR180D, VAL184C, VAL184D, VAL62C, VAL62D, VAL70C, VAL70D
• C-F: ALA378F, ALA439F, ALA84F, ARG-16F, ARG153F, ARG171C, ARG56F, ASN114F, ASN138C, ASN185C, ASN188C, ASN196C, ASN387C, ASN387F, ASN82F, ASP-20F, ASP137C, ASP160F, CYS144C, CYS158F, CYS447F, GLN145C, GLN179C, GLN386C, GLN386F, GLN389C, GLN389F, GLN445F, GLN80F, GLU139C, GLU172C, GLU383F, GLU404F, GLU440F, GLU444F, GLU55F, GLY-17F, GLY118F, GLY122F, GLY156F, GLY170C, GLY174C, GLY178C, GLY189C, GLY200C, GLY201C, GLY381F, GLY446F, GLY86F, HIS154F, HIS392C, ILE155F, ILE173C, ILE183C, ILE443F, ILE58F, LEU119F, LEU141C, LEU176C, LEU382F, LEU436F, LEU85F, LYS-19F, LYS-21F, LYS142C, LYS181C, LYS182C, LYS194C, LYS198C, LYS401F, LYS437F, LYS89F, MET121F, MET384F, PHE-15F, PHE187C, PHE388C, PHE388F, PHE390C, PHE390F, PHE448F, PRO157C, PRO157F, PRO87F, SER120F, SER136C, SER186C, SER380F, SER385C, SER385F, SER391C, SER391F, SER441F, SER83F, THR-18F, THR159F, THR192F, THR394C, TRP199C, TRP393C, TRP393F, TYR175C, TYR177C, TYR180C, TYR42F, TYR442F, TYR88F, VAL161F, VAL184C, VAL197C, VAL377F, VAL438F
• D-E: ALA378D, ALA439D, ALA84D, ARG-16D, ARG153D, ARG171E, ARG56D, ASN138E, ASN185E, ASN188E, ASN196E, ASN387D, ASN387E, ASN408D, ASN82D, ASP-20D, ASP137E, ASP160D, CYS144E, CYS158D, CYS447D, GLN145E, GLN179E, GLN386D, GLN386E, GLN389D, GLN389E, GLN445D, GLN80D, GLU139E, GLU172E, GLU383D, GLU404D, GLU440D, GLU444D, GLU55D, GLY-17D, GLY118D, GLY122D, GLY156D, GLY170E, GLY174E, GLY178E, GLY189E, GLY200E, GLY201E, GLY381D, GLY446D, GLY86D, HIS154D, HIS392E, ILE155D, ILE173E, ILE183E, ILE443D, ILE58D, LEU119D, LEU141E, LEU176E, LEU382D, LEU436D, LEU85D, LYS-19D, LYS-21D, LYS142E, LYS181E, LYS182E, LYS194E, LYS198E, LYS401D, LYS437D, LYS89D, MET121D, MET384D, PHE-15D, PHE187E, PHE388D, PHE388E, PHE390D, PHE390E, PHE448D, PRO157D, PRO157E, PRO87D, SER115D, SER120D, SER136E, SER186E, SER380D, SER385D, SER385E, SER391E, SER441D, SER83D, THR-18D, THR117D, THR159D, THR192D, THR394E, TRP199E, TRP393D, TRP393E, TYR175E, TYR177E, TYR180E, TYR42D, TYR442D, TYR88D, VAL161D, VAL184E, VAL197E, VAL377D, VAL438D
• D-F: ALA146D, ALA146F, ALA57D, ALA57F, ALA84D, ALA84F, ARG-16D, ARG-16F, ARG10D, ARG10F, ARG153D, ARG153F, ARG56D, ARG56F, ARG61D, ARG61F, ARG72D, ARG72F, ARG75D, ARG75F, ARG78D, ARG78F, ASN149D, ASN149F, ASN17D, ASN17F, ASN68D, ASN68F, ASN74D, ASN74F, ASN82D, ASN82F, ASN99D, ASN99F, ASP-20D, ASP-20F, ASP129D, ASP129F, ASP15D, ASP15F, ASP66D, ASP66F, ASP67F, CYS447D, CYS447F, CYS63D, CYS63F, CYS76D, CYS76F, GLN18D, GLN18F, GLN59D, GLN59F, GLN71D, GLN71F, GLN80D, GLN80F, GLU150D, GLU150F, GLU49D, GLU49F, GLU53D, GLU53F, GLU55D, GLU55F, GLY-17D, GLY-17F, GLY446D, GLY446F, GLY69D, GLY69F, HIS154D, HIS154F, ILE111D, ILE111F, ILE443D, ILE443F, ILE47D, ILE47F, ILE48F, ILE58D, ILE58F, LEU-22D, LEU-22F, LEU100D, LEU100F, LEU14D, LEU14F, LEU151D, LEU151F, LEU22D, LEU22F, LEU51D, LEU51F, LEU65D, LEU65F, LYS-21D, LYS-21F, LYS104D, LYS104F, LYS13D, LYS13F, LYS73D, LYS73F, MET12D, PHE-15D, PHE-15F, PHE108D, PHE108F, PHE21D, PHE21F, PHE448D, PHE448F, PHE60D, PHE60F, PHE77D, PHE77F, PRO16D, PRO16F, PRO46D, PRO46F, PRO54D, PRO54F, SER52D, SER52F, SER83D, SER83F, THR-18D, THR-18F, THR159D, THR159F, THR50D, THR50F, TRP64D, TRP64F, TYR152D, TYR152F, TYR442D, TYR442F, TYR81D, TYR81F, TYR88D, TYR88F, VAL-13F, VAL-14D, VAL-14F, VAL11D, VAL11F, VAL62D, VAL62F, VAL70D, VAL70F, VAL79D, VAL79F, VAL98D, VAL98F
• E-F: ALA146E, ALA146F, ARG153E, ARG153F, ARG61E, ARG61F, ASN138E, ASN138F, ASN149E, ASN149F, ASN185E, ASN185F, ASN68E, ASN68F, ASP137E, ASP137F, ASP66E, ASP66F, ASP67E, ASP67F, CYS63E, CYS63F, GLN145E, GLN145F, GLN179E, GLN179F, GLN71E, GLN71F, GLU139E, GLU139F, GLU150E, GLU150F, GLY69E, GLY69F, HIS154E, HIS154F, ILE183E, ILE183F, LEU141E, LEU141F, LEU151E, LEU151F, LEU65E, LEU65F, LYS142E, LYS142F, LYS181E, LYS181F, LYS182E, LYS182F, MET148E, MET148F, PHE143F, PHE147E, PHE147F, PHE60E, PHE60F, SER136E, SER136F, SER186E, SER186F, TRP64E, TRP64F, TYR152E, TYR152F, TYR175F, TYR180E, TYR180F, VAL184E, VAL184F, VAL62E, VAL62F, VAL70E, VAL70F