2J0F

structural basis for non-competitive product inhibition in human thymidine phosphorylase: implication for drug design

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 124
  • Norm. En. per Res.: -3.5935
• 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-B	0.0	-6.6192	-86.7279	-93.3471	72	13	0	4415	1	24	21
A-C	-49.9138	-8.1494	-387.525	-445.5882	124	18	15	15018	5	28	45
B-C	0.0	0.0	-0.0922	-0.0922	6	0	0	26	0	2	5
B-D	-45.4444	-13.7258	-371.749	-430.9192	126	15	14	14641	5	26	45
C-D	-3.0852	-10.1639	-7.8277	-21.0768	33	9	0	1458	1	6	7

Interface residues

• A-B: ALA107B, ALA135B, ALA180B, ALA238A, ALA333B, ALA339B, ALA348B, ALA349B, ALA357B, ALA359B, ALA383A, ALA385A, ALA454A, ALA458A, ARG342B, ARG345B, ARG358B, ARG393A, ARG433A, ARG453A, ARG464A, ASN244A, ASP178B, ASP336B, ASP353B, ASP386A, ASP463A, GLN172B, GLN174B, GLN179B, GLN245A, GLN456A, GLU106B, GLU171B, GLU246A, GLU344B, GLU390A, GLU457A, GLY137B, GLY181B, GLY237A, GLY337B, GLY341B, GLY351B, GLY355B, GLY387A, LEU176B, LEU177B, LEU340B, LEU356B, LEU360B, LEU382A, LEU391A, LEU395A, LEU455A, LEU459A, LEU461A, LYS139B, PHE236A, PRO105B, PRO243A, PRO354B, PRO384A, PRO396A, SER338B, SER362B, SER462A, TRP108B, TRP437A, VAL175B, VAL352B, VAL460A
• A-C: ALA200A, ALA200C, ALA201A, ALA201C, ALA206A, ALA206C, ALA411A, ALA411C, ALA60A, ALA60C, ALA66A, ALA66C, ALA69A, ALA69C, ALA73A, ALA73C, ALA77A, ALA77C, ARG202A, ARG202C, ARG408A, ARG408C, ARG410A, ARG410C, ARG41A, ARG41C, ARG44A, ARG44C, ARG79A, ARG79C, ARG81A, ARG81C, ASN63A, ASN63C, ASP203A, ASP203C, ASP209A, ASP209C, ASP45A, ASP45C, GLN35A, GLN35C, GLN67A, GLN67C, GLN70A, GLN70C, GLU38A, GLU38C, GLU403A, GLU403C, GLU413A, GLU413C, GLY149A, GLY149C, GLY405C, GLY407A, GLY407C, GLY412A, GLY412C, GLY46A, GLY46C, GLY64A, GLY64C, GLY68A, GLY68C, GLY72A, GLY72C, GLY82A, GLY82C, HIS150C, HIS402A, HIS402C, ILE197A, ILE197C, ILE40A, ILE40C, ILE71A, ILE71C, ILE78A, ILE78C, LEU198A, LEU198C, LEU36A, LEU36C, LEU395A, LEU395C, LEU399A, LEU399C, LEU39A, LEU39C, LEU401C, LEU404C, LEU75A, LEU75C, LEU80A, LEU80C, LYS34A, LYS34C, LYS43A, LYS43C, MET42A, MET42C, MET74A, MET74C, MET76A, MET76C, PHE242C, PRO37A, PRO37C, SER210A, SER210C, SER409A, SER409C, SER65A, SER65C, THR205A, THR205C, THR207A, THR207C, VAL204A, VAL204C, VAL208A, VAL208C, VAL400C
• B-C: ARG41C, ARG48C, GLN190B, GLU171B, GLU189B, GLY47C
• B-D: ALA200B, ALA200D, ALA201B, ALA201D, ALA206B, ALA206D, ALA411B, ALA411D, ALA60B, ALA60D, ALA66B, ALA66D, ALA69B, ALA69D, ALA73B, ALA73D, ALA77B, ALA77D, ARG202B, ARG202D, ARG408B, ARG408D, ARG410B, ARG410D, ARG41B, ARG41D, ARG44B, ARG44D, ARG79B, ARG79D, ARG81B, ARG81D, ASN63B, ASN63D, ASP203B, ASP203D, ASP209B, ASP209D, ASP45B, ASP45D, GLN35B, GLN35D, GLN67B, GLN67D, GLN70B, GLN70D, GLU38B, GLU38D, GLU403B, GLU403D, GLU413B, GLU413D, GLY149B, GLY149D, GLY405B, GLY405D, GLY407B, GLY407D, GLY412B, GLY412D, GLY46B, GLY46D, GLY64B, GLY64D, GLY68B, GLY68D, GLY72B, GLY72D, GLY82B, GLY82D, HIS402B, HIS402D, ILE197B, ILE197D, ILE40B, ILE40D, ILE71B, ILE71D, ILE78B, ILE78D, LEU198B, LEU198D, LEU36B, LEU36D, LEU395B, LEU395D, LEU399B, LEU399D, LEU39B, LEU39D, LEU404B, LEU404D, LEU75B, LEU75D, LEU80B, LEU80D, LYS34B, LYS34D, LYS43B, LYS43D, MET42B, MET42D, MET74B, MET74D, MET76B, MET76D, PHE242B, PHE242D, PRO37B, PRO37D, SER210B, SER210D, SER409B, SER409D, SER65B, SER65D, THR205B, THR205D, THR207B, THR207D, VAL204B, VAL204D, VAL208B, VAL208D, VAL241B, VAL400D
• C-D: ALA252C, ALA267C, ALA268C, ALA269C, ALA375D, ALA446D, ALA474C, ARG249C, ARG374D, ARG376D, ARG416D, ASP443D, GLN245C, GLN323C, GLN325C, GLN370D, GLU246C, GLU377D, GLU475C, GLY321C, GLY444D, LEU270C, LEU476C, LEU478C, LYS253C, PHE473C, PRO373D, PRO445D, PRO479C, THR322C, TRP315C, VAL256C, VAL477C