3QXV

structure of an anti-methotrexate cdr1-4 graft vhh antibody in complex with methotrexate

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 48
  • Norm. En. per Res.: -2.7212
• 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	-14.1942	-20.1194	-96.3063	-130.6199	48	2	1	3467	1	18	18
A-C	-2.581	-12.3792	-38.819	-53.7793	36	2	1	2006	0	4	4
A-E	-18.0503	-11.4823	-76.0996	-105.6322	48	10	1	3513	1	21	19
B-C	-14.6238	0.0	-56.0586	-70.6824	48	4	0	2691	0	1	0
C-D	-13.9327	-21.1639	-89.9256	-125.0222	51	1	1	3422	1	19	17
C-E	0.0	0.0	-0.0121	-0.0121	2	0	0	11	0	3	1
D-E	0.0	1.2447	-3.2669	-2.0222	14	0	0	286	0	3	3

Interface residues

• A-B: ALA107A, ALA25B, ALA51A, ALA77B, ARG110A, ARG21B, ARG29B, ARG58B, ARG74B, ASN103A, ASN76B, ASP101A, ASP102A, ASP56B, ASP64A, ASP75B, GLN84B, GLU46A, GLU78B, GLY112A, GLY57B, GLY63A, ILE72B, LEU22B, LEU59A, LEU80B, LEU83B, LYS45A, LYS52A, LYS67A, PHE39A, PHE49A, SER108A, SER111A, SER23B, SER65A, SER73B, THR106A, THR61A, THR71B, TRP109A, TYR104A, TYR62A, TYR79B, TYR82B, VAL105A, VAL50A, VAL81B
• A-C: ALA107A, ALA16C, ARG32A, ARG58A, ASN103A, ASP101A, ASP102A, ASP119A, ASP56A, GLN126C, GLN15C, GLU91C, GLY112A, GLY12C, GLY44C, GLY55A, LEU13C, LEU59A, LYS45C, LYS89C, PRO43C, PRO90C, SER130C, SER131C, SER33A, SER54A, THR106A, THR128C, THR93C, TRP109A, TRP34A, TYR104A, VAL105A, VAL127C, VAL129C, VAL14C
• A-E: ALA107E, ALA42E, ALA51E, ALA77A, ARG110E, ARG21A, ARG29A, ARG58A, ARG74A, ASN103E, ASN76A, ASP101E, ASP56A, ASP64E, ASP75A, GLN84A, GLU46E, GLU48E, GLU78A, GLY112E, GLY57A, GLY63E, ILE72A, LEU22A, LEU59E, LEU80A, LEU83A, LYS45E, LYS52E, LYS67E, PHE39E, PHE49E, SER108E, SER111E, SER23A, SER73A, THR106E, THR60A, THR61E, THR71A, TRP109E, TYR104E, TYR62E, TYR79A, TYR82A, VAL105E, VAL50E, VAL81A
• B-C: ALA16C, ALA25B, ARG21B, ARG21C, CYS24B, GLN126B, GLN126C, GLN15C, GLN5B, GLN84B, GLN84C, GLU78B, GLU8B, GLY10B, GLY10C, GLY11B, GLY11C, GLY124B, GLY12B, GLY12C, GLY17C, GLY18C, LEU13B, LEU13C, LEU20B, LEU20C, LEU22B, LEU22C, LEU80B, LEU83B, MET85B, SER130C, SER131C, SER19B, SER19C, SER23B, SER9B, SER9C, THR125B, THR125C, THR128C, TYR82B, VAL127C, VAL129C, VAL14B, VAL14C, VAL7B, VAL81B
• C-D: ALA107C, ALA25D, ALA42C, ALA51C, ALA77D, ARG110C, ARG21D, ARG29D, ARG47C, ARG58D, ARG74D, ASN103C, ASN76D, ASP101C, ASP102C, ASP56D, ASP64C, ASP75D, GLN84D, GLU46C, GLU48C, GLU78D, GLY112C, GLY44C, GLY57D, GLY63C, ILE72D, LEU22D, LEU80D, LEU83D, LYS45C, LYS52C, LYS67C, MET85D, PHE39C, PHE49C, SER108C, SER111C, SER23D, SER73D, THR106C, THR61C, THR71D, TRP109C, TYR104C, TYR62C, TYR79D, TYR82D, VAL105C, VAL50C, VAL81D
• C-E: GLY44C, LYS45E
• D-E: ALA16E, ARG58D, ASP64D, GLN15E, GLU91E, GLY17E, LEU59D, LEU88E, LYS67D, LYS89E, PRO90E, THR60D, THR61D, VAL129E