2GM1

crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4- oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl) (cyclopropyl)methyl)-4-methylbenzamide

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 76
  • Norm. En. per Res.: -2.2664
• 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	-30.902	-17.0933	-69.6456	-117.6409	82	19	1	6114	3	44	42
A-D	0.0	0.0	-2.2976	-2.2976	9	0	0	225	0	2	7
A-E	-21.6745	-32.5224	-91.257	-145.4539	70	4	0	5050	4	20	22
D-E	-22.089	-33.7072	-116.447	-172.2432	76	13	1	5773	2	43	39

Interface residues

• A-B: ARG138A, ARG329A, ARG47A, ARG83A, ASN150A, ASN150B, ASN173B, ASN206B, ASP149A, ASP149B, ASP170B, ASP177B, ASP208B, ASP44A, ASP69A, ASP80A, ASP91A, CYS87A, GLN142A, GLN20A, GLN212B, GLU145A, GLU145B, GLU153B, GLU180B, GLU200B, GLU201B, GLU209B, GLY151B, GLY198B, GLY73A, HIS141A, HIS205B, ILE143B, ILE202B, ILE213B, ILE79A, ILE89A, ILE94A, LEU147B, LEU172B, LEU199B, LEU227B, LEU90A, LYS146A, LYS157B, LYS207B, LYS216B, LYS220B, LYS48A, LYS77A, MET70A, PHE144B, PHE154B, PHE68A, PHE72A, PRO174B, PRO45A, PRO88A, SER155B, SER175B, SER176B, SER179B, SER75A, SER84A, THR139A, THR148A, THR148B, THR152B, THR203B, THR223B, THR76A, TYR82A, VAL156B, VAL158B, VAL178B, VAL204B, VAL46A, VAL71A, VAL81A, VAL85A, VAL86A
• A-D: ARG53A, ASN366D, GLY56A, HIS244D, HIS38A, ILE258D, LEU57A, LYS257D, LYS60A
• A-E: ALA31A, ALA31E, ALA35A, ALA35E, ALA37A, ALA37E, ALA74A, ALA74E, ARG119A, ARG119E, ARG24A, ARG24E, ARG26A, ARG26E, ARG33A, ARG33E, ASN122A, ASN122E, ASN29A, ASN29E, ASN342A, ASN342E, GLN106A, GLN106E, GLN78A, GLN78E, GLU118A, GLU118E, GLU123A, GLU123E, GLU270A, GLU32A, GLU32E, GLY108A, GLY108E, GLY117A, GLY117E, LEU132A, LEU132E, LEU30A, LEU30E, LEU341A, LEU341E, LYS34A, LYS34E, LYS77A, LYS77E, PHE113A, PHE113E, PHE28A, PHE28E, PRO121A, PRO121E, PRO131A, PRO131E, PRO27A, PRO27E, PRO338A, PRO338E, SER120A, SER120E, SER36A, SER36E, SER75A, SER75E, THR109A, THR109E, THR76E, TYR125A, TYR125E
• D-E: ARG138E, ARG47E, ARG83E, ASN150D, ASN150E, ASN173D, ASN206D, ASP149D, ASP149E, ASP170D, ASP177D, ASP208D, ASP44E, ASP69E, ASP80E, ASP91E, CYS43E, CYS87E, GLN142E, GLN20E, GLN212D, GLU145D, GLU145E, GLU153D, GLU180D, GLU200D, GLU201D, GLU209D, GLU49E, GLY151D, GLY198D, GLY73E, HIS141E, HIS205D, ILE143D, ILE143E, ILE202D, ILE213D, ILE79E, LEU147D, LEU172D, LEU199D, LEU90E, LYS146E, LYS157D, LYS207D, LYS216D, LYS48E, LYS77E, MET70E, PHE144D, PHE154D, PHE68E, PHE72E, PRO174D, PRO45E, PRO88E, SER155D, SER175D, SER176D, SER179D, SER75E, SER84E, THR148D, THR152D, THR203D, THR76E, TYR82E, VAL156D, VAL158D, VAL178D, VAL204D, VAL46E, VAL71E, VAL81E, VAL85E