1XF4

structure of ligand-free fab dna-1 in space group p321 solved from crystals with perfect hemihedral twinning

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 181
  • Norm. En. per Res.: -2.8362
• Hub Node: A(1)

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
L-H	-32.8893	-22.3966	-438.36	-493.6459	182	14	12	17127	1	18	17
H-B	0.0	0.0	-34.8069	-34.8069	19	6	0	950	0	0	1
A-B	-33.8455	-22.0767	-457.422	-513.3443	181	14	14	17828	1	17	15

Interface residues

• L-H: ALA100H, ALA100L, ALA125H, ALA130L, ALA168H, ALA34L, ALA51L, ALA55L, ARG211L, ARG213H, ARG94H, ARG98H, ASN137L, ASN138L, ASN161L, ASN50L, ASN60H, ASP101H, ASP165L, ASP167L, ASP170L, CYS134L, CYS140H, CYS88L, CYS92H, GLN105H, GLN124L, GLN171H, GLN37L, GLN38L, GLN39H, GLN40L, GLN43H, GLN45L, GLN89L, GLU123L, GLU1L, GLU213L, GLU46H, GLU56L, GLU61H, GLU6H, GLY101L, GLY104H, GLY106H, GLY128L, GLY129L, GLY139H, GLY158L, GLY162H, GLY41L, GLY42H, GLY44H, GLY49H, GLY93L, GLY95H, GLY96H, GLY99L, HIS164H, HIS35H, HIS90L, HIS91L, ILE117L, ILE210H, ILE48H, LEU124H, LEU125L, LEU136L, LEU138H, LEU141H, LEU160L, LEU170H, LEU174H, LEU177H, LEU179L, LEU181L, LEU33L, LEU45H, LEU46L, LEU47L, LEU96L, LYS103L, LYS142L, LYS143H, LYS169L, LYS208H, LYS209H, LYS38H, LYS39L, LYS42L, LYS58H, LYS62H, MET100H, MET135H, MET175L, PHE118L, PHE135L, PHE139L, PHE166H, PHE209L, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO167H, PRO41H, PRO44L, PRO95L, PRO99H, SER116L, SER120H, SER121L, SER122L, SER127L, SER131L, SER160H, SER161H, SER162L, SER172H, SER174L, SER176L, SER177L, SER178H, SER179H, SER180H, SER31L, SER43L, SER85L, THR102L, THR114L, THR126L, THR137H, THR164L, THR165H, THR172L, THR176H, THR178L, THR180L, THR182H, THR57H, THR94L, THR97L, TRP103H, TRP154H, TRP163L, TRP188H, TRP35L, TRP36H, TRP47H, TYR100H, TYR102H, TYR122H, TYR173L, TYR175H, TYR186L, TYR32L, TYR36L, TYR49L, TYR50H, TYR59H, TYR86L, TYR87L, TYR91H, TYR92L, TYR97H, VAL115L, VAL121H, VAL132L, VAL133L, VAL136H, VAL142H, VAL159L, VAL163H, VAL169H, VAL181H, VAL211H, VAL33H, VAL37H, VAL48L, VAL89H, VAL93H
• H-B: ASN54B, ASN54H, LYS73H, PHE29B, PHE29H, PRO52B, PRO52H, SER31B, SER31H, THR28B, THR28H, THR30B, THR30H, TYR27B, TYR27H, TYR32B, TYR32H, TYR53B, TYR53H
• A-B: ALA100A, ALA100B, ALA125B, ALA130A, ALA168B, ALA34A, ALA51A, ALA55A, ARG211A, ARG213B, ARG94B, ARG98B, ASN137A, ASN138A, ASN161A, ASN50A, ASN60B, ASP101B, ASP165A, ASP167A, ASP170A, CYS134A, CYS140B, CYS88A, CYS92B, GLN105B, GLN124A, GLN171B, GLN37A, GLN38A, GLN39B, GLN40A, GLN43B, GLN45A, GLN6A, GLN89A, GLU123A, GLU1A, GLU213A, GLU46B, GLU56A, GLU61B, GLU6B, GLY101A, GLY104B, GLY106B, GLY129A, GLY139B, GLY144B, GLY158A, GLY162B, GLY41A, GLY42B, GLY44B, GLY49B, GLY93A, GLY95B, GLY96B, GLY99A, HIS164B, HIS35B, HIS90A, HIS91A, ILE117A, ILE210B, ILE48B, LEU124B, LEU125A, LEU136A, LEU138B, LEU141B, LEU160A, LEU170B, LEU174B, LEU177B, LEU181A, LEU33A, LEU45B, LEU46A, LEU47A, LEU96A, LYS103A, LYS142A, LYS143B, LYS169A, LYS208B, LYS209B, LYS38B, LYS42A, LYS58B, LYS62B, MET100B, MET135B, MET175A, PHE118A, PHE135A, PHE139A, PHE166B, PHE209A, PHE98A, PRO119A, PRO120A, PRO123B, PRO126B, PRO167B, PRO44A, PRO95A, PRO99B, SER116A, SER120B, SER121A, SER122A, SER127A, SER131A, SER160B, SER161B, SER162A, SER168A, SER172B, SER174A, SER176A, SER177A, SER178B, SER179B, SER180B, SER31A, SER43A, SER85A, THR102A, THR114A, THR126A, THR137B, THR164A, THR165B, THR172A, THR176B, THR178A, THR180A, THR182B, THR53A, THR57B, THR94A, THR97A, TRP103B, TRP154B, TRP163A, TRP188B, TRP35A, TRP36B, TRP47B, TYR100B, TYR102B, TYR122B, TYR173A, TYR175B, TYR186A, TYR32A, TYR36A, TYR49A, TYR50B, TYR59B, TYR86A, TYR87A, TYR91B, TYR92A, VAL115A, VAL121B, VAL132A, VAL133A, VAL136B, VAL142B, VAL159A, VAL163B, VAL169B, VAL181B, VAL211B, VAL33B, VAL37B, VAL48A, VAL89B, VAL93B