3QXU

free structure of an anti-methotrexate cdr1-3 graft vhh antibody

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 63
  • Norm. En. per Res.: -4.3033
• 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	-6.197	9.8808	15.3495	19.0333	40	14	0	2592	0	20	20
A-C	-27.383	-60.2605	-135.566	-223.2095	55	3	2	5378	4	16	14
A-D	-15.1689	0.0	-47.8805	-63.0494	43	7	1	2426	0	1	1
B-C	-15.2405	0.0	-50.1118	-65.3523	43	3	1	2356	0	0	1
B-D	-36.4212	-72.5611	-162.124	-271.1062	63	5	3	5918	7	12	11

Interface residues

• A-B: ALA107A, ARG110A, ARG110B, ARG47A, ARG47B, ASP64A, ASP64B, GLN41B, GLU46A, GLU46B, GLY112A, GLY112B, GLY44A, GLY44B, GLY63A, GLY63B, LYS45A, LYS45B, LYS52A, LYS52B, PHE39B, PHE49A, PHE49B, PRO113A, PRO113B, SER108A, SER108B, SER111A, SER111B, THR106A, THR106B, THR61A, THR61B, TRP109A, TRP109B, TRP121A, TRP121B, TYR62B, VAL105A, VAL105B
• A-C: ALA107A, ALA35A, ALA42C, ALA94C, ALA99C, ARG110C, ARG32A, ARG40C, ARG47C, ARG58A, ASN103A, ASP101A, ASP101C, ASP102A, ASP119C, ASP56A, CYS98C, GLN123C, GLN126C, GLN41C, GLU46C, GLU8C, GLY112A, GLY112C, GLY122C, GLY124C, GLY44C, GLY55A, GLY57A, ILE53A, LEU59A, LYS45C, LYS52A, LYS67A, PHE39C, PRO113C, PRO43C, SER111C, SER54A, THR106A, THR106C, THR60A, THR61A, THR93C, TRP109A, TRP109C, TRP121C, TYR104A, TYR120C, TYR62A, TYR96C, TYR97C, VAL105A, VAL7C, VAL95C
• A-D: ALA16D, ALA42A, ALA94A, ALA94D, ARG110A, ARG40A, ARG47A, GLN123A, GLN126A, GLN126D, GLN15D, GLN41A, GLN5A, GLU46A, GLU8D, GLY10D, GLY11D, GLY122A, GLY124A, GLY124D, GLY12D, GLY44A, LEU13D, LEU20D, LYS45A, PRO43A, PRO43D, PRO90D, SER111A, SER130D, SER131D, SER9D, THR125A, THR125D, THR128D, THR93D, TYR96A, TYR97A, VAL127D, VAL129D, VAL14D, VAL95A, VAL95D
• B-C: ALA16C, ALA42B, ALA94B, ALA94C, ARG110B, ARG40B, ARG47B, GLN123B, GLN126B, GLN126C, GLN15C, GLN41B, GLN5B, GLU46B, GLY10C, GLY11C, GLY122B, GLY124B, GLY124C, GLY12C, GLY44B, LEU13C, LEU20C, LYS45B, PRO43B, PRO43C, PRO90C, SER111B, SER130C, SER131C, SER9C, THR125B, THR125C, THR128C, THR93B, THR93C, TYR96B, TYR97B, VAL127C, VAL129C, VAL14C, VAL95B, VAL95C
• B-D: ALA100D, ALA107B, ALA35B, ALA42D, ALA94D, ALA99D, ARG110D, ARG40D, ARG47D, ARG58B, ASN103B, ASP101B, ASP101D, ASP102B, ASP119D, ASP56B, ASP64B, CYS98D, GLN123D, GLN126D, GLN41D, GLN5D, GLU46D, GLU8D, GLY112B, GLY112D, GLY122D, GLY124D, GLY44D, GLY55B, GLY57B, GLY63B, GLY68B, ILE53B, LEU59B, LYS45D, LYS52B, LYS67B, LYS76B, PHE39D, PHE49B, PRO113D, PRO43D, SER108B, SER111D, SER33B, SER54B, THR106B, THR106D, THR60B, THR61B, THR93D, TRP109B, TRP109D, TRP121D, TYR104B, TYR120D, TYR62B, TYR96D, TYR97D, VAL105B, VAL7D, VAL95D