3GPO

crystal structure of macro domain of chikungunya virus in complex with adp-ribose

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 12
  • Norm. En. per Res.: -2.7273
• 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	-15.9689	-16.6678	-33.6424	-66.2791	34	3	0	1903	2	18	20
A-C	0.0	6.0878	-44.1979	-38.1101	38	6	0	2155	2	11	15
A-D	-12.0964	-16.2813	-4.3494	-32.7271	12	1	0	263	2	9	10
B-C	-40.3469	-4.282	-89.8295	-134.4584	51	10	0	3662	6	18	18
B-D	0.0	-2.301	-0.2386	-2.5397	7	0	0	90	0	5	6

Interface residues

• A-B: ALA36A, ARG144B, ARG5B, ARG8B, ASN14B, ASN47A, ASP10B, ASP15B, CYS60A, GLU149B, GLU43A, GLY61A, LYS13B, LYS146B, LYS150B, LYS35A, LYS39A, LYS40A, LYS40B, LYS46A, LYS7B, PHE45A, PRO29A, PRO42A, SER153B, SER44A, THR62A, TRP41A, TYR142B, TYR38A, TYR63A, VAL140B, VAL37A, VAL6B
• A-C: ALA12A, ALA49C, ARG26C, ARG5A, ARG8A, ASN14A, ASN24C, ASN47C, ASN72C, ASN75C, ASP10A, ASP15A, GLU149A, GLU16A, GLU17A, GLU80C, GLU84C, GLY81C, LEU28C, LYS13A, LYS146A, LYS39A, LYS40A, LYS7A, PRO25C, PRO51C, PRO71C, SER74C, SER77C, TRP41A, TYR114C, TYR142A, TYR63A, TYR76C, VAL113C, VAL140A, VAL52C, VAL6A
• A-D: ARG98A, ASN14D, ASN47A, ASP15D, GLU16D, GLY100A, LEU99A, LYS13D, LYS146D, LYS46A, LYS7D, LYS94A
• B-C: ALA12B, ALA86C, ARG120C, ARG83C, ARG90C, ASN102B, ASN126C, ASN14B, ASN75C, ASP119C, ASP15B, ASP82C, CYS18B, CYS60B, GLN123C, GLU16B, GLU17B, GLU43B, GLU78C, GLU80C, GLY100B, GLY61B, GLY81C, HIS127C, ILE11B, LEU125C, LEU85C, LYS118C, LYS13B, LYS39B, LYS40B, PHE73C, PRO42B, PRO64B, SER103B, SER124C, SER44B, SER74C, SER77C, SER79C, THR122C, THR130C, THR62B, TRP41B, TYR38B, TYR63B, TYR76C, VAL101B, VAL19B, VAL37B, VAL65B
• B-D: GLN157B, GLU147D, GLU154B, LYS146D, LYS150B, LYS150D, SER153B