1UNL

structural mechanism for the inhibition of cd5-p25 from the roscovitine, aloisine and indirubin.

• Total interactions analyzed: 6
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 128
  • Norm. En. per Res.: -3.1981
• 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
A-D	-25.9583	-28.4714	-364.552	-418.9817	133	7	12	15090	2	27	19
B-E	-27.1579	-23.8507	-358.35	-409.3586	128	16	10	15056	2	27	24

Interface residues

• A-D: ALA146D, ALA148A, ALA150A, ALA160A, ALA199D, ALA256D, ALA277D, ALA48A, ARG120A, ARG125A, ARG149A, ARG156A, ARG260D, ARG36A, ARG50A, ASN121A, ASN200D, ASN239D, ASN266D, ASN276D, ASP192D, ASP259D, ASP278D, ASP38A, ASP39A, ASP40A, ASP41A, ASP73A, CYS117A, CYS157A, CYS261D, CYS53A, GLN188D, GLN193D, GLN274D, GLU161A, GLU240D, GLU255D, GLU42A, GLU51A, GLU57A, GLY146A, GLY152A, GLY194D, GLY238D, GLY43A, HIS71A, ILE153A, ILE196D, ILE241D, ILE265D, ILE275D, ILE52A, LEU123A, LEU147A, LEU204D, LEU207D, LEU232D, LEU245D, LEU262D, LEU267D, LEU273D, LEU37A, LEU49A, LEU54A, LEU55A, LEU58A, LEU66A, LEU70A, LEU76A, LEU78A, LYS177A, LYS246D, LYS254D, LYS271D, LYS56A, LYS74A, LYS75A, MET206D, MET237D, MET268D, MET272D, PHE116A, PHE151A, PHE195D, PHE203D, PHE248D, PHE257D, PHE282D, PHE286D, PRO154A, PRO198D, PRO244D, PRO247D, PRO279D, PRO45A, SER119A, SER147D, SER159A, SER233D, SER235D, SER242D, SER263D, SER269D, SER270D, SER46A, SER47A, SER72A, THR148D, THR14A, THR197D, THR228D, THR283D, THR77A, TRP190D, TRP258D, TYR158A, TYR15A, TYR179A, TYR231D, TYR234D, TYR236D, TYR243D, TYR281D, VAL122A, VAL155A, VAL162A, VAL202D, VAL264D, VAL285D, VAL35A, VAL44A, VAL69A
• 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, ASP39B, ASP40B, ASP41B, ASP73B, CYS117B, CYS157B, CYS253E, CYS261E, CYS53B, GLN193E, GLN274E, GLU161B, GLU240E, GLU255E, GLU42B, GLU51B, GLU57B, GLY146B, GLY152B, GLY194E, GLY238E, GLY43B, HIS71B, ILE153B, ILE196E, ILE241E, ILE265E, ILE275E, ILE52B, LEU123B, LEU147B, LEU207E, LEU232E, LEU245E, LEU249E, LEU262E, LEU267E, LEU273E, LEU37B, LEU49B, LEU54B, LEU55B, LEU58B, LEU66B, LEU70B, LEU76B, LEU78B, LYS177B, LYS246E, LYS254E, LYS271E, LYS56B, LYS59B, LYS74B, LYS75B, MET206E, MET237E, MET268E, MET272E, PHE116B, PHE151B, PHE195E, PHE203E, PHE257E, PHE282E, PRO154B, PRO198E, PRO244E, PRO247E, PRO279E, PRO45B, SER119B, SER159B, SER233E, SER235E, SER242E, SER263E, SER269E, SER270E, SER46B, SER47B, SER72B, THR148E, THR197E, THR228E, THR283E, THR77B, TRP190E, TRP258E, TYR158B, TYR15B, TYR179B, TYR231E, TYR234E, TYR236E, TYR243E, TYR281E, VAL122B, VAL155B, VAL162B, VAL202E, VAL264E, VAL285E, VAL44B, VAL69B