2B4T

crystal structure of glyceraldehyde-3-phosphate dehydrogenase from plasmodium falciparum at 2.25 angstrom resolution reveals intriguing extra electron density in the active site

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: Q-R
  • Int. Res.: 182
  • Norm. En. per Res.: -4.8148
• Hub Node: O(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
O-P	-112.8426	-102.4121	-638.481	-853.7357	180	20	31	26034	15	43	31
O-Q	-34.4634	-19.7596	-96.4349	-150.6579	59	5	1	3964	2	21	18
O-R	-36.4782	-48.0457	-383.664	-468.1879	133	12	12	14429	2	26	27
P-Q	-40.9835	-45.0698	-374.551	-460.6043	130	8	13	14164	2	25	27
P-R	-31.3983	-16.6155	-102.875	-150.8888	57	2	1	4065	2	22	17
Q-R	-162.9469	-79.7014	-633.644	-876.2923	182	33	27	25850	13	42	31

Interface residues

• O-P: ALA181O, ALA181P, ALA201O, ALA201P, ALA205O, ALA205P, ALA212O, ALA212P, ALA217O, ALA217P, ALA235O, ALA235P, ALA302O, ALA302P, ALA305O, ALA305P, ARG200O, ARG200P, ARG203O, ARG203P, ARG237O, ARG237P, ARG251O, ARG251P, ASN208O, ASN208P, ASN228O, ASN228P, ASN307O, ASN307P, ASN309O, ASN309P, ASN319O, ASP190O, ASP190P, ASP198O, ASP198P, ASP247O, ASP247P, ASP282O, ASP282P, ASP288O, ASP288P, ASP299O, ASP299P, ASP308O, CYS204O, CYS204P, CYS250O, CYS250P, GLN186O, GLN186P, GLN287O, GLN287P, GLU173O, GLU173P, GLU281O, GLU281P, GLU283O, GLU283P, GLY174O, GLY174P, GLY202O, GLY202P, GLY215O, GLY215P, GLY229O, GLY229P, GLY233O, GLY233P, GLY241O, GLY241P, GLY303O, GLY303P, HIS180O, HIS180P, ILE171O, ILE171P, ILE209O, ILE209P, ILE210O, ILE210P, ILE240O, ILE240P, LEU175O, LEU175P, LEU206O, LEU206P, LEU227O, LEU227P, LEU231O, LEU231P, LEU248O, LEU248P, LEU252O, LEU252P, LEU304O, LEU304P, LEU306O, LEU306P, LEU313O, LEU313P, LYS218O, LYS218P, LYS230O, LYS230P, LYS301O, LYS301P, LYS312O, LYS312P, MET176O, MET176P, MET300O, MET300P, PHE236O, PHE236P, PHE289O, PHE289P, PHE310O, PHE310P, PHE311O, PHE311P, PRO211O, PRO211P, PRO239O, PRO239P, SER182O, SER182P, SER207O, SER207P, SER213O, SER213P, SER244O, SER244P, SER286O, SER286P, SER315O, SER315P, THR177O, THR177P, THR178O, THR178P, THR214O, THR214P, THR232O, THR232P, THR242O, THR242P, THR280O, THR280P, TRP199O, TRP199P, TRP316O, TRP316P, TYR317O, TYR317P, VAL172O, VAL172P, VAL179O, VAL179P, VAL234O, VAL234P, VAL238O, VAL238P, VAL243O, VAL243P, VAL245O, VAL245P, VAL246O, VAL246P, VAL249O, VAL249P, VAL284O, VAL284P, VAL285O, VAL285P, VAL290O, VAL290P, VAL314O, VAL314P
• O-Q: ARG294O, ARG294Q, ASN41O, ASP282O, ASP282Q, ASP288O, ASP288Q, ASP292O, ASP292Q, ASP50O, ASP50Q, GLN287O, GLN287Q, GLN55O, GLN55Q, GLU281O, GLU281Q, GLU283O, GLU283Q, GLY241O, GLY241Q, GLY54O, GLY54Q, HIS291O, HIS291Q, HIS42Q, HIS53O, HIS53Q, ILE297O, ILE297Q, LEU206O, LEU206Q, LYS301Q, LYS48O, LYS48Q, PHE289O, PHE289Q, PRO239O, PRO239Q, SER207O, SER207Q, SER286O, SER286Q, SER51O, SER51Q, THR280O, THR280Q, TYR45O, TYR45Q, TYR49O, TYR49Q, VAL284O, VAL284Q, VAL285O, VAL285Q, VAL290O, VAL290Q, VAL52O, VAL52Q
• O-R: ALA181O, ALA181R, ALA184O, ALA184R, ALA201O, ALA201R, ALA205O, ALA205R, ARG13O, ARG13R, ARG16O, ARG16R, ARG200O, ARG200R, ARG203O, ARG203R, ARG237O, ARG237R, ASN185O, ASN185R, ASN208O, ASN208R, ASN319O, ASN319R, ASN41O, ASN41R, ASP190O, ASP190R, ASP198O, ASP198R, ASP35O, ASP35R, ASP39O, ASP39R, ASP50O, ASP50R, CYS204O, CYS204R, CYS44O, CYS44R, GLN186O, GLN186R, GLN287O, GLN287R, GLN55O, GLN55R, GLU320O, GLU320R, GLY12O, GLY12R, GLY191O, GLY191R, GLY195O, GLY195R, GLY196O, GLY196R, GLY202O, GLY202R, GLY241O, GLY241R, GLY54O, GLY54R, HIS42O, HIS42R, HIS53O, HIS53R, HIS62O, HIS62R, ILE14O, ILE14R, ILE209O, ILE210O, ILE210R, ILE240O, ILE240R, LEU17O, LEU17R, LEU187O, LEU187R, LEU206O, LEU206R, LEU40O, LEU40R, LEU43O, LEU43R, LEU46O, LEU46R, LYS194O, LYS194R, LYS197O, LYS197R, LYS48O, LYS48R, MET38O, MET38R, PHE11O, PHE11R, PHE37O, PHE37R, PRO192O, PRO192R, PRO211O, PRO211R, PRO239O, PRO239R, PRO36O, PRO36R, SER182O, SER182R, SER193O, SER193R, SER207O, SER207R, SER51O, SER51R, THR183O, THR183R, THR242O, THR242R, TRP199O, TRP199R, TYR45O, TYR45R, TYR49O, TYR49R, VAL188O, VAL188R, VAL189O, VAL189R, VAL238O, VAL238R, VAL52O, VAL52R
• P-Q: ALA181P, ALA181Q, ALA184P, ALA184Q, ALA201P, ALA201Q, ALA205P, ALA205Q, ARG13P, ARG13Q, ARG16P, ARG16Q, ARG200P, ARG200Q, ARG203P, ARG203Q, ARG237P, ARG237Q, ASN185P, ASN185Q, ASN208P, ASN208Q, ASN319P, ASN319Q, ASN41P, ASN41Q, ASP190P, ASP190Q, ASP198P, ASP198Q, ASP35P, ASP35Q, ASP39P, ASP39Q, ASP50P, ASP50Q, CYS204P, CYS204Q, CYS44P, CYS44Q, GLN186P, GLN186Q, GLN287P, GLN287Q, GLN55P, GLN55Q, GLU320P, GLU320Q, GLY12P, GLY12Q, GLY191P, GLY191Q, GLY195P, GLY195Q, GLY196P, GLY196Q, GLY202P, GLY202Q, GLY241P, GLY241Q, GLY54P, GLY54Q, HIS42P, HIS42Q, HIS53P, HIS53Q, HIS62P, HIS62Q, ILE14P, ILE14Q, ILE210P, ILE210Q, ILE240P, ILE240Q, LEU17Q, LEU187P, LEU187Q, LEU206P, LEU206Q, LEU40P, LEU40Q, LEU43P, LEU43Q, LEU46P, LEU46Q, LYS194P, LYS194Q, LYS197P, LYS197Q, LYS48P, LYS48Q, MET38P, MET38Q, PHE11P, PHE11Q, PHE37P, PHE37Q, PRO192P, PRO192Q, PRO211P, PRO211Q, PRO239P, PRO239Q, PRO36P, SER182P, SER182Q, SER193P, SER193Q, SER207P, SER207Q, SER51P, SER51Q, THR183P, THR183Q, THR242P, THR242Q, TRP199P, TRP199Q, TYR45P, TYR45Q, TYR49P, TYR49Q, VAL188P, VAL188Q, VAL189P, VAL189Q, VAL238P, VAL238Q, VAL52P, VAL52Q
• P-R: ARG294P, ARG294R, ASP282P, ASP282R, ASP288P, ASP288R, ASP292P, ASP292R, ASP50P, ASP50R, GLN287P, GLN287R, GLN55P, GLN55R, GLU281P, GLU281R, GLU283P, GLU283R, GLY241P, GLY241R, GLY54P, GLY54R, HIS291P, HIS42P, HIS42R, HIS53P, HIS53R, ILE297P, ILE297R, LEU206P, LEU206R, LYS48P, LYS48R, PHE289P, PHE289R, PRO239P, PRO239R, SER207P, SER207R, SER286P, SER286R, SER51P, SER51R, THR280P, THR280R, TYR45P, TYR45R, TYR49P, TYR49R, VAL284P, VAL284R, VAL285P, VAL285R, VAL290P, VAL290R, VAL52P, VAL52R
• Q-R: ALA181Q, ALA181R, ALA201Q, ALA201R, ALA205Q, ALA205R, ALA212Q, ALA212R, ALA217Q, ALA217R, ALA235Q, ALA235R, ALA302Q, ALA302R, ALA305Q, ALA305R, ARG200Q, ARG200R, ARG203Q, ARG203R, ARG237Q, ARG237R, ARG251Q, ARG251R, ASN208Q, ASN208R, ASN228Q, ASN228R, ASN307Q, ASN307R, ASN309Q, ASN309R, ASN319Q, ASP190Q, ASP190R, ASP198Q, ASP198R, ASP247Q, ASP247R, ASP282Q, ASP282R, ASP288Q, ASP288R, ASP299Q, ASP299R, CYS204Q, CYS204R, CYS250Q, CYS250R, GLN186Q, GLN186R, GLN287Q, GLN287R, GLU173Q, GLU173R, GLU281Q, GLU281R, GLU283Q, GLU283R, GLY174Q, GLY174R, GLY202Q, GLY202R, GLY215Q, GLY215R, GLY229Q, GLY229R, GLY233Q, GLY233R, GLY241Q, GLY241R, GLY303Q, GLY303R, HIS180Q, HIS180R, ILE171Q, ILE171R, ILE209Q, ILE209R, ILE210Q, ILE210R, ILE240Q, ILE240R, LEU175Q, LEU175R, LEU206Q, LEU206R, LEU227Q, LEU227R, LEU231Q, LEU231R, LEU248Q, LEU248R, LEU252Q, LEU252R, LEU304Q, LEU304R, LEU306Q, LEU306R, LEU313Q, LEU313R, LYS197R, LYS218Q, LYS218R, LYS230Q, LYS230R, LYS301Q, LYS301R, LYS312Q, LYS312R, MET176Q, MET176R, MET300Q, MET300R, PHE236Q, PHE236R, PHE289Q, PHE289R, PHE310Q, PHE310R, PHE311Q, PHE311R, PRO211Q, PRO211R, PRO239Q, PRO239R, SER182Q, SER182R, SER207Q, SER207R, SER213Q, SER213R, SER244Q, SER244R, SER286Q, SER286R, SER315Q, SER315R, THR177Q, THR177R, THR178Q, THR178R, THR214Q, THR214R, THR232Q, THR232R, THR242Q, THR242R, THR280Q, THR280R, TRP199Q, TRP199R, TRP316Q, TRP316R, TYR258Q, TYR258R, TYR317Q, TYR317R, VAL172Q, VAL172R, VAL179Q, VAL179R, VAL234Q, VAL234R, VAL238Q, VAL238R, VAL243Q, VAL243R, VAL245Q, VAL245R, VAL246Q, VAL246R, VAL249Q, VAL249R, VAL284Q, VAL284R, VAL285Q, VAL285R, VAL290Q, VAL290R, VAL314Q, VAL314R