3QXW

free structure of an anti-methotrexate cdr1-4 graft vhh antibody

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 46
  • Norm. En. per Res.: -3.827
• Hub Node: B(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-C	-17.1693	-59.3073	-99.5675	-176.044	46	2	1	3504	3	21	18
A-D	-21.6183	0.0	-54.3366	-75.9549	37	6	0	2588	0	2	1
B-C	0.0	0.0	-0.0022	-0.0022	2	0	0	3	0	1	0
B-D	-6.1394	-33.2292	-101.717	-141.0855	47	3	1	3652	2	20	18
B-E	0.0	0.0	-0.0023	-0.0023	4	0	0	6	0	3	5
C-D	0.0	0.0	-0.0089	-0.0089	4	0	0	7	0	0	0
C-E	-34.5254	-49.5535	-81.1291	-165.208	46	4	1	3206	3	17	17

Interface residues

• A-C: ALA107C, ALA25A, ALA51C, ALA77A, ARG110C, ARG21A, ARG29A, ARG32A, ARG58A, ARG74A, ASN103C, ASN76A, ASP101C, ASP64C, ASP75A, GLN84A, GLU46C, GLU78A, GLY112C, GLY57A, GLY63C, ILE72A, LEU22A, LEU80A, LEU83A, LYS45C, LYS52C, LYS67C, PHE39C, PHE49C, SER108C, SER111C, SER23A, SER65C, SER73A, THR106C, THR61C, THR71A, TRP109C, TYR104C, TYR62C, TYR79A, TYR82A, VAL105C, VAL50C, VAL81A
• A-D: ALA16A, ALA25D, ALA26D, ALA77D, ARG21A, ARG28D, ARG29D, ASN76D, ASP75D, ASP86A, GLN15A, GLN5D, GLN84A, GLU78D, GLY10A, GLY11A, GLY12A, GLY17A, GLY18A, LEU13A, LEU20A, LEU22A, LEU6D, LEU80D, LEU88A, MET85A, SER130A, SER131A, SER19A, SER27D, SER30D, SER87A, TYR79D, VAL129A, VAL14A, VAL4D, VAL7D
• B-C: ARG32C, SER87B
• B-D: ALA107D, ALA25B, ALA51D, ALA77B, ARG110D, ARG21B, ARG29B, ARG32B, ARG58B, ARG74B, ASN103D, ASN76B, ASP101D, ASP102D, ASP64D, ASP75B, GLN84B, GLU46D, GLU78B, GLY112D, GLY57B, GLY63D, ILE72B, LEU22B, LEU59D, LEU80B, LEU83B, LYS45D, LYS52D, LYS67D, PHE39D, PHE49D, SER108D, SER111D, SER23B, SER73B, THR106D, THR61D, THR71B, TRP109D, TYR104D, TYR62D, TYR79B, TYR82B, VAL105D, VAL50D, VAL81B
• B-E: GLY68E, LYS67B, LYS67E, LYS89B
• C-D: ASP119C, GLN123D, TRP109C, VAL4D
• C-E: ALA107E, ALA25C, ALA51E, ALA77C, ARG110E, ARG21C, ARG32C, ARG58C, ARG74C, ASN103E, ASN76C, ASP64E, ASP75C, GLN84C, GLU46E, GLU48E, GLU78C, GLY112E, GLY44E, GLY57C, GLY63E, ILE72C, LEU22C, LEU59E, LEU80C, LEU83C, LYS45E, LYS52E, PHE39E, PHE49E, SER108E, SER111E, SER23C, SER65E, SER73C, THR106E, THR61E, THR71C, TRP109E, TYR104E, TYR62E, TYR79C, TYR82C, VAL105E, VAL50E, VAL81C