3NDM

crystal structure of rho-associated protein kinase (rock1) with a potent isoquinolone derivative

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 178
  • Norm. En. per Res.: -3.6658
• 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	-85.6749	-104.9942	-461.843	-652.5121	178	54	22	22788	8	60	56
A-C	0.0	31.1163	-8.8958	22.2206	24	3	0	956	0	25	24
B-C	-15.6829	27.4958	-69.9322	-58.1193	47	13	0	3709	0	34	28
C-D	-71.8753	-120.0615	-413.419	-605.3559	184	47	15	20729	6	55	51

Interface residues

• A-B: ALA119A, ALA119B, ALA36A, ALA36B, ALA386A, ALA386B, ALA73B, ARG10A, ARG10B, ARG125A, ARG58A, ARG58B, ARG67A, ARG67B, ARG70A, ARG70B, ARG99B, ASN16A, ASN16B, ASN26A, ASN26B, ASN390A, ASN390B, ASN402A, ASN402B, ASN49A, ASN49B, ASN51A, ASN51B, ASN54A, ASN54B, ASN64A, ASN64B, ASP117A, ASP117B, ASP15A, ASP15B, ASP28A, ASP28B, ASP32A, ASP32B, ASP35A, ASP35B, ASP40A, ASP40B, ASP53A, ASP53B, ASP61B, ASP68A, ASP68B, ASP75A, ASP75B, CYS29A, CYS29B, GLN144A, GLN144B, GLN391A, GLN391B, GLU12A, GLU12B, GLU24A, GLU24B, GLU74A, GLU74B, GLU8A, GLU8B, GLY33A, GLY33B, GLY389A, GLY389B, GLY396A, GLY396B, HIS95A, HIS95B, ILE113A, ILE113B, ILE52A, ILE52B, ILE63A, ILE63B, ILE66A, ILE66B, LEU17A, LEU17B, LEU18A, LEU18B, LEU30A, LEU30B, LEU31A, LEU31B, LEU34A, LEU34B, LEU37A, LEU37B, LEU392A, LEU392B, LEU41A, LEU41B, LEU46A, LEU46B, LEU56A, LEU56B, LEU69A, LEU69B, LYS100B, LYS13A, LYS13B, LYS22A, LYS50A, LYS50B, LYS65A, LYS65B, LYS72A, LYS72B, LYS96A, LYS96B, MET14A, MET14B, MET5A, MET71A, MET71B, PHE11A, PHE11B, PHE121A, PHE121B, PHE381A, PHE381B, PHE387A, PHE387B, PHE394A, PHE394B, PHE397A, PHE397B, PHE55A, PHE55B, PHE7A, PHE7B, PRO393A, PRO393B, SER116A, SER116B, SER118A, SER118B, SER23A, SER23B, SER27A, SER27B, SER401A, SER401B, SER57A, SER57B, SER6A, SER97A, SER97B, THR62A, THR62B, THR98A, THR98B, THR9A, THR9B, TRP122A, TRP122B, TYR102B, TYR141A, TYR141B, TYR400A, TYR400B, TYR59A, TYR59B, TYR76B, VAL25A, VAL25B, VAL388A, VAL388B, VAL38A, VAL38B, VAL395A, VAL395B
• A-C: ARG47A, ARG84C, ASN64A, ASP364C, ASP369C, ASP370C, ASP374C, ASP42A, ASP53A, ASP61A, GLU372C, GLU373C, ILE383A, LEU371C, LEU56A, LYS60A, LYS80C, PRO44A, SER360C, SER57A, THR365C, THR62A, TYR59A, VAL79C
• B-C: ALA45C, ARG147C, ARG230B, ARG320B, ARG326B, ARG47C, ASN224B, ASN327B, ASP146C, ASP232B, ASP252B, ASP319B, ASP42C, GLU111C, GLU226B, GLU258B, GLU321B, GLU377C, GLU378C, GLU379C, GLY251B, GLY256B, GLY376C, ILE383C, LEU46C, LYS114C, LYS222B, LYS225B, LYS247B, LYS375C, LYS385C, LYS48C, LYS60C, MET221B, MET228B, PHE110C, PHE381C, PHE43C, PRO382C, PRO384C, PRO44C, THR380C, TYR148C, TYR254B, TYR255B, VAL229B, VAL322B
• C-D: ALA119C, ALA119D, ALA36C, ALA36D, ALA386C, ALA386D, ALA73C, ARG10C, ARG10D, ARG125D, ARG19C, ARG19D, ARG58C, ARG58D, ARG67C, ARG67D, ARG70C, ARG70D, ARG99C, ARG99D, ASN16D, ASN26C, ASN26D, ASN390C, ASN390D, ASN402C, ASN402D, ASN49C, ASN49D, ASN51C, ASN51D, ASN54C, ASN54D, ASP117C, ASP117D, ASP15C, ASP15D, ASP28C, ASP28D, ASP32C, ASP32D, ASP35C, ASP35D, ASP40C, ASP40D, ASP53C, ASP53D, ASP61C, ASP68C, ASP68D, ASP75C, ASP75D, CYS29C, CYS29D, GLN144D, GLN391C, GLN391D, GLU12C, GLU12D, GLU24C, GLU24D, GLU74C, GLU74D, GLU8C, GLU8D, GLY33C, GLY33D, GLY389C, GLY389D, GLY396C, GLY396D, HIS95C, HIS95D, ILE113C, ILE113D, ILE52C, ILE52D, ILE63C, ILE63D, ILE66C, ILE66D, LEU17C, LEU17D, LEU18C, LEU18D, LEU30C, LEU30D, LEU31C, LEU31D, LEU34C, LEU34D, LEU37C, LEU37D, LEU392C, LEU392D, LEU41C, LEU41D, LEU46C, LEU46D, LEU56C, LEU56D, LEU69C, LEU69D, LYS100C, LYS100D, LYS13C, LYS13D, LYS50C, LYS50D, LYS65C, LYS65D, LYS72C, LYS72D, LYS96C, LYS96D, MET14C, MET14D, MET5C, MET71C, MET71D, PHE11C, PHE11D, PHE121C, PHE121D, PHE140C, PHE140D, PHE143C, PHE381C, PHE381D, PHE387C, PHE387D, PHE394C, PHE394D, PHE397C, PHE397D, PHE55C, PHE55D, PHE7C, PHE7D, PRO384D, PRO393C, PRO393D, SER116C, SER116D, SER118C, SER118D, SER23C, SER23D, SER27C, SER27D, SER401C, SER401D, SER57C, SER6C, SER97C, SER97D, THR62C, THR62D, THR98C, THR98D, THR9C, THR9D, TRP122C, TRP122D, TYR102C, TYR102D, TYR141C, TYR141D, TYR399C, TYR399D, TYR400C, TYR400D, TYR59C, TYR59D, TYR76C, TYR76D, VAL25C, VAL25D, VAL388C, VAL388D, VAL38C, VAL38D, VAL395C, VAL395D