1ML3

evidences for a flip-flop catalytic mechanism of trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, from its crystal structure in complex with reacted irreversible inhibitor 2-(2-phosphono-ethyl)-acrylic acid 4-nitro-phenyl ester

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 187
  • Norm. En. per Res.: -4.5253
• 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	-79.9699	-104.624	-644.595	-829.1889	185	36	21	25857	15	40	32
A-C	-23.432	-32.9142	-100.889	-157.2353	60	5	2	4439	1	25	27
A-D	-45.5953	-44.739	-352.982	-443.3163	124	17	5	14077	1	30	31
B-C	-57.1329	-42.2904	-349.041	-448.4642	121	25	5	13994	1	29	32
B-D	-10.0734	-50.5661	-106.81	-167.4495	62	2	2	4760	2	29	30
C-D	-100.3235	-107.3247	-638.584	-846.2322	187	34	21	25859	16	40	31

Interface residues

• A-B: ALA216A, ALA216B, ALA217A, ALA217B, ALA218A, ALA218B, ALA229A, ALA229B, ALA264A, ALA264B, ALA299A, ALA299B, ALA314A, ALA314B, ARG212A, ARG212B, ARG215A, ARG215B, ARG249A, ARG249B, ARG324A, ARG324B, ARG325A, ARG325B, ASN220A, ASN220B, ASN318A, ASN318B, ASN319A, ASN319B, ASP204A, ASP204B, ASP210A, ASP210B, ASP254A, ASP254B, ASP259A, ASP259B, ASP293A, ASP293B, ASP300A, ASP300B, ASP311A, ASP311B, GLN186A, GLN186B, GLN240A, GLN240B, GLN317A, GLN317B, GLU294A, GLU294B, GLU295A, GLU295B, GLU323A, GLU323B, GLY188A, GLY188B, GLY213A, GLY213B, GLY214A, GLY214B, GLY241A, GLY241B, GLY245A, GLY245B, HIS194A, HIS194B, ILE193A, ILE193B, ILE221A, ILE221B, ILE222A, ILE222B, ILE270A, ILE270B, ILE302A, ILE302B, ILE329A, ILE329B, LEU189A, LEU189B, LEU243A, LEU243B, LEU260A, LEU260B, LEU296A, LEU296B, LEU316A, LEU316B, LEU320A, LEU320B, LYS230A, LYS230B, LYS242A, LYS242B, LYS313A, LYS313B, LYS322B, LYS328A, LYS328B, MET190A, MET190B, MET246A, MET246B, PHE248A, PHE248B, PHE262A, PHE262B, PHE301A, PHE301B, PHE326A, PHE326B, PHE327A, PHE327B, PRO223A, PRO223B, PRO251A, PRO251B, PRO253A, PRO253B, PRO321A, PRO321B, SER195A, SER195B, SER224A, SER224B, SER247A, SER247B, SER256A, SER256B, SER298A, SER298B, SER312A, SER312B, SER331A, SER331B, THR187A, THR187B, THR191A, THR191B, THR192A, THR192B, THR225A, THR225B, THR226A, THR226B, THR239A, THR239B, THR244A, THR244B, THR252A, THR252B, THR261A, THR261B, THR263A, THR263B, THR292A, THR292B, THR315A, THR315B, TRP211A, TRP211B, TRP332A, TRP332B, TYR196A, TYR196B, TYR333A, TYR333B, VAL185A, VAL185B, VAL219A, VAL219B, VAL250A, VAL250B, VAL255A, VAL255B, VAL257A, VAL257B, VAL258A, VAL258B, VAL297A, VAL297B, VAL330A, VAL330B
• A-C: ALA218A, ALA218C, ALA299A, ALA299C, ALA47A, ALA47C, ARG306A, ARG306C, ARG51A, ARG51C, ASN303A, ASN303C, ASN305A, ASN305C, ASP293A, ASP293C, ASP300A, ASP300C, ASP304A, ASP304C, ASP53A, ASP53C, GLU294A, GLU294C, GLU295A, GLU295C, GLY57A, GLY57C, HIS56A, HIS56C, ILE302A, ILE302C, ILE309A, ILE309C, LEU296A, LEU296C, LYS58A, LYS58C, LYS60A, LYS60C, PHE301A, PHE301C, SER298A, SER298C, THR292A, THR292C, THR54A, THR54C, TYR45A, TYR45C, TYR48A, TYR48C, TYR52A, TYR52C, VAL219A, VAL219C, VAL297A, VAL297C, VAL55A, VAL55C
• A-D: ALA198A, ALA198D, ALA216A, ALA216D, ALA217A, ALA217D, ALA218A, ALA218D, ALA43A, ALA43D, ALA47A, ALA47D, ARG12A, ARG12D, ARG15A, ARG15D, ARG212A, ARG212D, ARG215A, ARG215D, ARG249A, ARG249D, ARG51A, ARG51D, ASN220A, ASN220D, ASN335A, ASN335D, ASN40A, ASN40D, ASP204A, ASP204D, ASP210A, ASP210D, ASP254A, ASP254D, ASP38A, ASP38D, ASP42A, ASP42D, ASP53A, ASP53D, GLN200A, GLN200D, GLN49A, GLN49D, GLU336A, GLU336D, GLU44A, GLU44D, GLY11A, GLY11D, GLY205A, GLY205D, GLY213A, GLY213D, GLY214A, GLY214D, GLY57A, GLY57D, GLY9D, HIS56A, HIS56D, ILE13A, ILE221A, ILE222A, ILE222D, LYS201A, LYS201D, LYS209A, LYS209D, LYS58A, LYS58D, LYS74A, LYS74D, MET16A, MET16D, MET39A, MET39D, PHE10A, PHE10D, PHE46A, PHE46D, PRO251A, PRO251D, PRO253A, PRO253D, SER195A, SER195D, SER207A, SER207D, THR197A, THR197D, THR199A, THR199D, THR202A, THR202D, THR252A, THR252D, THR41A, THR41D, THR54A, THR54D, THR65A, TRP211A, TRP211D, TYR196A, TYR196D, TYR45A, TYR45D, TYR48A, TYR48D, TYR52A, TYR52D, VAL203A, VAL203D, VAL206A, VAL206D, VAL208A, VAL208D, VAL219A, VAL219D, VAL55A, VAL55D
• B-C: ALA198B, ALA198C, ALA216B, ALA216C, ALA217B, ALA217C, ALA218B, ALA218C, ALA43B, ALA43C, ALA47B, ALA47C, ARG12B, ARG12C, ARG15B, ARG15C, ARG212B, ARG212C, ARG215B, ARG215C, ARG249B, ARG249C, ARG51B, ARG51C, ASN220B, ASN220C, ASN335B, ASN335C, ASN40B, ASN40C, ASP204B, ASP204C, ASP210B, ASP210C, ASP254B, ASP254C, ASP38B, ASP38C, ASP42B, ASP42C, ASP53B, ASP53C, GLN200B, GLN200C, GLN49B, GLN49C, GLU336B, GLU336C, GLU44B, GLU44C, GLY11B, GLY11C, GLY205B, GLY205C, GLY213B, GLY213C, GLY214B, GLY214C, GLY57B, GLY57C, HIS194C, HIS56B, HIS56C, ILE222B, ILE222C, LYS201B, LYS201C, LYS209B, LYS209C, LYS58B, LYS58C, LYS74B, LYS74C, MET16B, MET16C, MET39B, MET39C, PHE10B, PHE10C, PHE46B, PHE46C, PRO251B, PRO251C, PRO253B, PRO253C, SER195B, SER195C, SER207B, SER207C, THR197B, THR197C, THR199B, THR199C, THR202B, THR202C, THR252B, THR252C, THR41B, THR41C, THR54B, THR54C, TRP211B, TRP211C, TYR196B, TYR196C, TYR45B, TYR45C, TYR48B, TYR48C, TYR52B, TYR52C, VAL203B, VAL203C, VAL206B, VAL206C, VAL208B, VAL208C, VAL219B, VAL219C, VAL55B, VAL55C
• B-D: ALA218B, ALA218D, ALA299B, ALA299D, ALA47B, ALA47D, ARG306B, ARG306D, ARG51B, ARG51D, ASN303B, ASN303D, ASN305B, ASN305D, ASP293B, ASP293D, ASP300B, ASP300D, ASP304B, ASP304D, ASP53B, ASP53D, GLU294B, GLU294D, GLU295B, GLU295D, GLU44D, GLY57B, GLY57D, HIS56B, HIS56D, ILE302B, ILE302D, ILE309B, ILE309D, LEU296B, LEU296D, LYS313B, LYS58B, LYS58D, LYS60B, LYS60D, PHE301B, PHE301D, SER298B, SER298D, THR292B, THR292D, THR54B, THR54D, TYR45B, TYR45D, TYR48B, TYR48D, TYR52B, TYR52D, VAL219B, VAL219D, VAL297B, VAL297D, VAL55B, VAL55D
• C-D: ALA216C, ALA216D, ALA217C, ALA217D, ALA218C, ALA218D, ALA229C, ALA229D, ALA264C, ALA264D, ALA299C, ALA299D, ALA314C, ALA314D, ARG212C, ARG212D, ARG215C, ARG215D, ARG249C, ARG249D, ARG324C, ARG324D, ARG325C, ARG325D, ASN220C, ASN220D, ASN318C, ASN318D, ASN319C, ASN319D, ASP204C, ASP204D, ASP210C, ASP210D, ASP254C, ASP254D, ASP259C, ASP259D, ASP293C, ASP293D, ASP300C, ASP300D, ASP311C, ASP311D, GLN186C, GLN186D, GLN240C, GLN240D, GLN317C, GLN317D, GLU294C, GLU294D, GLU295C, GLU295D, GLU323C, GLU323D, GLY188C, GLY188D, GLY213C, GLY213D, GLY214C, GLY214D, GLY241C, GLY241D, GLY245C, GLY245D, HIS194C, HIS194D, ILE193C, ILE193D, ILE221C, ILE221D, ILE222C, ILE222D, ILE270C, ILE270D, ILE302C, ILE302D, ILE329C, ILE329D, LEU189C, LEU189D, LEU243C, LEU243D, LEU260C, LEU260D, LEU296C, LEU296D, LEU316C, LEU316D, LEU320C, LEU320D, LYS230C, LYS230D, LYS242C, LYS242D, LYS313C, LYS313D, LYS322C, LYS322D, LYS328C, LYS328D, MET190C, MET190D, MET246C, MET246D, PHE248C, PHE248D, PHE262C, PHE262D, PHE301C, PHE301D, PHE326C, PHE326D, PHE327C, PHE327D, PRO223C, PRO223D, PRO251C, PRO251D, PRO253C, PRO253D, PRO321C, PRO321D, SER195C, SER195D, SER207D, SER224C, SER224D, SER247C, SER247D, SER256C, SER256D, SER298C, SER298D, SER312C, SER312D, SER331C, SER331D, THR187C, THR187D, THR191C, THR191D, THR192C, THR192D, THR225C, THR225D, THR226C, THR226D, THR239C, THR239D, THR244C, THR244D, THR252C, THR252D, THR261C, THR261D, THR263C, THR263D, THR292C, THR292D, THR315C, THR315D, TRP211C, TRP211D, TRP332C, TRP332D, TYR196C, TYR196D, TYR333C, VAL185C, VAL185D, VAL208D, VAL219C, VAL219D, VAL250C, VAL250D, VAL255C, VAL255D, VAL257C, VAL257D, VAL258C, VAL258D, VAL297C, VAL297D, VAL330C, VAL330D