1UNH

structural mechanism for the inhibition of cdk5-p25 by roscovitine, aloisine and indirubin.

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 121
  • Norm. En. per Res.: -2.827
• 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	-25.96	-27.5875	-175.618	-229.1655	95	7	1	6595	6	47	41
A-D	-12.0595	-13.7261	-323.891	-349.6766	124	17	10	14516	1	20	15
A-E	0.0	0.0	-0.022	-0.022	5	0	0	10	0	0	0
B-E	-16.8187	-16.6439	-308.606	-342.0686	121	15	8	13995	1	20	14

Interface residues

• A-B: ALA198A, ALA198B, ARG136A, ARG136B, ARG200A, ARG200B, ARG214A, ARG214B, ARG36A, ARG36B, ASN197A, ASN197B, ASN206A, ASN206B, ASN95A, ASN95B, ASP207A, ASP207B, ASP210A, ASP210B, ASP38A, ASP38B, ASP84A, ASP84B, ASP92A, ASP92B, ASP97A, ASP97B, CYS94A, CYS94B, GLN130A, GLN130B, GLN85A, GLN85B, GLU194A, GLU194B, GLY16A, GLY199A, GLY199B, GLY205A, GLY205B, GLY43A, GLY43B, GLY96A, GLY96B, LEU165A, LEU165B, LEU202A, LEU202B, LEU37A, LEU37B, LEU87A, LEU87B, LEU98A, LEU98B, LYS74A, LYS74B, LYS75A, LYS88A, LYS88B, LYS89A, LYS89B, LYS9A, LYS9B, PHE19A, PHE19B, PHE203A, PHE203B, PHE91A, PHE91B, PRO129A, PRO129B, PRO201A, PRO201B, PRO204A, PRO204B, SER93A, SER93B, THR164A, THR164B, THR17A, THR17B, TRP166A, TRP166B, TYR15A, TYR15B, TYR167A, TYR167B, TYR90A, TYR90B, VAL251A, VAL251B, VAL35A, VAL44A, VAL44B
• A-D: ALA148A, ALA150A, ALA160A, ALA199D, ALA256D, ALA277D, ALA48A, ARG120A, ARG125A, ARG149A, ARG156A, ARG260D, ARG36A, ARG50A, ASN121A, ASN200D, ASN239D, ASN266D, ASN276D, ASP192D, ASP259D, ASP278D, ASP38A, ASP68A, ASP73A, CYS117A, CYS157A, CYS253D, CYS261D, CYS53A, GLN193D, GLN274D, GLU161A, GLU240D, GLU255D, GLU51A, GLU57A, GLY146A, GLY152A, GLY194D, GLY238D, GLY43A, HIS71A, ILE153A, ILE196D, ILE241D, ILE265D, ILE275D, ILE52A, LEU123A, LEU147A, LEU207D, LEU232D, LEU245D, LEU262D, LEU267D, LEU273D, LEU37A, LEU49A, LEU54A, LEU55A, LEU58A, LEU66A, LEU70A, LEU76A, LEU78A, LYS177A, LYS246D, LYS254D, LYS271D, LYS56A, LYS74A, LYS75A, MET237D, MET268D, MET272D, PHE116A, PHE151A, PHE195D, PHE203D, PHE248D, PHE257D, PHE282D, PRO154A, PRO198D, PRO244D, PRO279D, PRO45A, SER119A, SER159A, SER233D, SER235D, SER242D, SER252D, SER263D, SER269D, SER270D, SER46A, SER47A, SER72A, THR148D, THR197D, THR228D, THR283D, THR77A, TRP258D, TYR158A, TYR15A, TYR179A, TYR231D, TYR234D, TYR236D, TYR243D, TYR281D, VAL122A, VAL155A, VAL162A, VAL163A, VAL202D, VAL264D, VAL285D, VAL35A, VAL44A, VAL69A
• A-E: GLY189E, ILE241E, LYS6A, LYS9A, TRP190E
• B-E: ALA148B, ALA150B, ALA160B, ALA199E, ALA256E, ALA277E, ALA48B, ARG120B, ARG125B, ARG149B, ARG156B, ARG260E, ARG36B, ARG50B, ASN121B, ASN200E, ASN239E, ASN266E, ASN276E, ASP192E, ASP259E, ASP278E, ASP38B, ASP68B, ASP73B, CYS117B, CYS157B, CYS253E, CYS261E, CYS53B, GLN193E, GLN274E, GLU161B, GLU240E, GLU255E, GLU51B, GLU57B, GLY146B, GLY152B, GLY194E, GLY238E, GLY43B, HIS71B, ILE153B, ILE196E, ILE241E, ILE265E, ILE275E, ILE52B, LEU123B, LEU147B, LEU207E, LEU232E, LEU245E, LEU262E, LEU267E, LEU273E, LEU37B, LEU49B, LEU54B, LEU55B, LEU58B, LEU66B, LEU70B, LEU76B, LEU78B, LYS177B, LYS254E, LYS271E, LYS56B, LYS74B, LYS75B, MET237E, MET268E, MET272E, PHE116B, PHE151B, PHE195E, PHE203E, PHE248E, PHE257E, PHE282E, PRO154B, PRO198E, PRO244E, PRO279E, PRO45B, SER119B, SER147E, SER159B, SER233E, SER235E, SER242E, SER263E, SER269E, SER270E, SER46B, SER47B, SER72B, THR148E, THR197E, THR228E, THR77B, TRP190E, TRP258E, TYR158B, TYR15B, TYR179B, TYR231E, TYR234E, TYR236E, TYR243E, TYR281E, VAL122B, VAL155B, VAL162B, VAL163B, VAL202E, VAL264E, VAL44B, VAL69B