3N5E

crystal structure of human thymidylate synthase bound to a peptide inhibitor

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 39
  • Norm. En. per Res.: -3.5294
• 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	-62.8353	17.2008	-605.939	-651.5735	186	21	13	22594	2	52	48
A-D	-9.5	0.0	-128.147	-137.647	39	12	0	4287	0	3	4
B-D	-27.8501	0.0	603.5	575.6499	51	43	4	6020	0	0	1

Interface residues

• A-B: ALA203A, ALA203B, ALA209A, ALA209B, ALA267A, ALA267B, ALA75A, ALA75B, ARG175A, ARG175B, ARG187A, ARG187B, ARG188A, ARG188B, ARG197A, ARG197B, ARG227A, ARG227B, ARG58A, ARG58B, ARG62A, ARG62B, ARG76A, ARG76B, ARG80A, ARG80B, ASN183A, ASN183B, ASN195A, ASN195B, ASN217A, ASN217B, ASP171A, ASP171B, ASP185A, ASP185B, ASP186A, ASP186B, ASP198A, ASP198B, ASP230A, ASP230B, ASP259A, ASP259B, ASP266A, ASP266B, ASP60A, ASP60B, ASP61A, ASP61B, CYS192B, CYS211A, CYS211B, CYS222A, CYS222B, GLN150A, GLN150B, GLN172A, GLN172B, GLN212A, GLN212B, GLN223A, GLN223B, GLN226A, GLN226B, GLN48A, GLN48B, GLN74A, GLN74B, GLU219A, GLU219B, GLY155A, GLY155B, GLY169A, GLY169B, GLY229A, GLY229B, GLY258A, GLY258B, GLY265A, GLY265B, GLY56A, GLY56B, GLY64A, GLY64B, GLY66A, GLY66B, GLY72A, GLY72B, HIS153B, HIS208A, HIS208B, HIS262A, HIS262B, HIS268A, HIS268B, HIS51A, HIS51B, ILE189A, ILE189B, ILE190A, ILE190B, ILE261A, ILE261B, ILE269A, ILE269B, LEU199A, LEU199B, LEU201A, LEU201B, LEU204A, LEU204B, LEU210A, LEU210B, LEU220A, LEU220B, LEU224A, LEU224B, LEU264A, LEU264B, LEU68A, LEU68B, LYS59A, LYS59B, MET191A, MET191B, MET202A, MET202B, MET231A, MET231B, MET73A, MET73B, PHE154A, PHE154B, PHE213A, PHE213B, PHE260A, PHE260B, PHE71A, PHE71B, PRO184A, PRO184B, PRO200A, PRO200B, PRO205A, PRO205B, PRO206A, PRO206B, SER218A, SER221A, SER221B, SER228A, SER228B, SER69A, SER69B, THR179A, THR179B, THR263A, THR263B, THR63A, THR63B, THR65A, THR65B, THR67A, THR67B, TRP151B, TRP194A, TRP194B, TYR214A, TYR214B, TYR225A, TYR225B, TYR270A, TYR270B, VAL170A, VAL170B, VAL176A, VAL176B, VAL215A, VAL215B, VAL216A, VAL216B, VAL57A, VAL57B, VAL70A, VAL70B
• A-D: ALA156A, ALA203A, ARG175A, ARG227A, ARG8D, ASP198A, CYS3D, GLN150A, GLN172A, GLN4D, GLN7D, GLU157A, GLY144A, GLY155A, GLY169A, HIS153A, ILE190A, LEU199A, LEU1D, LEU201A, LEU204A, LEU210A, LEU5D, MET191A, MET202A, PHE149A, PHE154A, PRO145A, PRO196A, PRO200A, PRO205A, PRO206A, SER2D, TRP151A, TRP194A, TYR158A, TYR6D, VAL146A, VAL170A
• B-D: ALA156B, ALA193B, ALA203B, ALA209B, ARG175B, ARG187B, ARG188B, ARG227B, ARG8D, ASN183B, ASP171B, ASP178B, ASP186B, ASP198B, CYS192B, CYS211B, CYS3D, GLN150B, GLN172B, GLN174B, GLN212B, GLN4D, GLN7D, GLU157B, GLY155B, GLY169B, HIS208B, ILE177B, ILE180B, ILE189B, ILE190B, LEU173B, LEU199B, LEU1D, LEU204B, LEU210B, LEU5D, MET191B, MET202B, PHE154B, PHE213B, PRO205B, PRO206B, SER2D, THR179B, THR182B, TRP151B, TRP194B, TYR6D, VAL170B, VAL176B