3NN8

crystal structure of engineered antibody fragment based on 3d5

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 44
  • Norm. En. per Res.: -3.7757
• Hub Node: A(5)

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	-14.3336	-4.0548	-307.036	-325.4244	95	11	8	10790	0	10	11
A-D	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
A-E	-42.8136	-20.926	-102.392	-166.1315	44	15	0	4022	2	8	7
A-G	-3.7437	60.723	-86.1634	-29.1841	51	7	0	4384	0	21	43
A-H	0.0	0.0	-0.8487	-0.8487	11	0	0	167	0	5	3
B-D	-38.6065	-11.7909	-111.49	-161.8874	44	9	0	4309	2	8	8
B-E	-10.3946	0.0	-28.3613	-38.7559	26	4	0	1186	0	3	6
B-G	0.0	0.0	-0.1939	-0.1939	8	0	0	68	0	3	0
C-F	-19.0618	3.657	-303.141	-318.5458	92	10	8	10757	0	11	14
C-H	-31.3444	-9.0491	-108.529	-148.9225	45	12	0	4084	2	8	7
D-E	-15.376	2.1971	-303.813	-316.9919	92	13	8	10964	0	9	13
F-G	-29.4037	-3.6905	-111.964	-145.0582	44	7	0	4311	1	8	7
F-H	0.0	0.0	-24.5001	-24.5001	26	5	0	1145	0	3	6
G-H	-17.2425	2.402	-302.894	-317.7345	94	12	8	11074	0	10	12

Interface residues

• A-B: ALA105B, ALA108A, ALA51A, ALA98A, ARG100A, ARG59B, ARG60A, ARG99A, ASN33B, ASN35B, ASN37A, ASN58B, ASN62A, ASP110A, ASP1B, ASP58A, CYS93B, CYS97A, GLN114A, GLN41A, GLN43B, GLN47B, GLN6A, GLN6B, GLN95B, GLU39B, GLU48A, GLY101A, GLY102A, GLY104B, GLY106B, GLY113A, GLY115A, GLY34B, GLY44A, GLY46A, GLY46B, GLY96B, HIS105A, HIS31B, HIS52A, ILE53B, ILE90B, LEU38B, LEU42B, LEU47A, LEU4A, LEU50A, LEU51B, LEU52B, LEU65A, LEU98B, LYS40A, LYS44B, LYS45A, LYS50B, LYS55B, MET109A, PHE103B, PHE60B, PHE94B, PRO100B, PRO101B, PRO45B, PRO49B, PRO63A, SER103A, SER104A, SER42A, SER48B, SER61B, SER64A, SER97B, THR102B, THR116A, THR36B, TRP112A, TRP38A, TRP40B, TRP49A, TYR106A, TYR107A, TYR111A, TYR37B, TYR41B, TYR54B, TYR61A, TYR91B, TYR92B, TYR96A, VAL2A, VAL39A, VAL56B, VAL94A, VAL99B
• A-D: GLY44A, GLY44D
• A-E: ARG113E, ASP11A, ASP17E, GLN114A, GLN41A, GLN5A, GLN6A, GLU10A, GLU110E, GLY113A, GLY114E, GLY115A, GLY115E, GLY44A, GLY8A, ILE20A, LEU111E, LEU11E, LEU15E, LYS108E, LYS112E, PRO12E, PRO43A, PRO9A, SER10E, SER121A, SER14E, SER21A, SER42A, SER7A, SER92A, SER93A, SER9E, THR116A, THR117A, THR119A, TRP112A, TYR95A, TYR96A, VAL118A, VAL120A, VAL12A, VAL13E, VAL94A
• A-G: ALA69A, ALA69G, ARG60A, ARG60G, ARG68A, ARG68G, ARG85A, ARG85G, ASN62A, ASN62G, ASP56A, ASP57A, ASP57G, ASP58A, ASP58G, GLU83A, GLU83G, HIS52G, ILE53A, ILE53G, LEU50A, LEU50G, LEU65A, LEU65G, LEU71A, LEU71G, LYS19G, LYS59A, LYS59G, LYS66A, LYS66G, PRO63A, PRO63G, SER17A, SER17G, SER64A, SER64G, SER67A, SER67G, SER86A, SER86G, THR70A, THR70G, THR72A, THR72G, TRP49A, TRP49G, TYR61A, TYR61G, VAL73A, VAL73G
• A-H: ARG68A, ARG85A, GLY15A, LEU87A, LYS0H, LYS66A, PRO100H, SER67A, SER86A, THR88A, VAL99H
• B-D: ARG113B, ASP11D, ASP17B, GLN114D, GLN41D, GLN5D, GLN6D, GLU10D, GLU110B, GLY113D, GLY114B, GLY115B, GLY115D, GLY44D, GLY8D, ILE20D, LEU111B, LEU11B, LEU15B, LYS108B, LYS112B, PRO12B, PRO43D, PRO8B, PRO9D, SER10B, SER121D, SER14B, SER21D, SER42D, SER7D, SER92D, SER93D, SER9B, THR116D, THR117D, THR119D, TRP112D, TYR95D, TYR96D, VAL118D, VAL120D, VAL13B, VAL94D
• B-E: ARG113B, ARG113E, GLN43B, GLN43E, GLN47B, GLN47E, GLU110B, GLU110E, GLY46B, GLY46E, ILE90B, ILE90E, LEU111B, LEU111E, LEU88B, LEU88E, LYS108B, LYS108E, LYS44B, LYS44E, PRO45B, PRO45E, PRO49B, PRO49E, SER48B, SER48E
• B-G: ARG68G, ARG85G, ASP1B, LYS66G, PRO100B, SER67G, SER86G, VAL99B
• C-F: ALA105F, ALA108C, ALA51C, ALA98C, ARG100C, ARG59F, ARG60C, ARG99C, ASN33F, ASN35F, ASN37C, ASN58F, ASN62C, ASP110C, ASP1F, CYS93F, CYS97C, GLN114C, GLN41C, GLN43F, GLN47F, GLN6C, GLN6F, GLN95F, GLU39F, GLU48C, GLY101C, GLY102C, GLY104F, GLY106F, GLY113C, GLY115C, GLY44C, GLY46C, GLY46F, GLY96F, HIS105C, HIS52C, ILE53F, ILE90F, LEU38F, LEU42F, LEU47C, LEU4C, LEU50C, LEU51F, LEU52F, LEU65C, LEU98F, LYS0F, LYS40C, LYS44F, LYS45C, LYS50F, LYS55F, LYS66C, MET109C, PHE103F, PHE60F, PHE94F, PRO100F, PRO101F, PRO49F, PRO63C, SER103C, SER104C, SER42C, SER48F, SER61F, SER64C, SER97F, THR102F, THR36F, TRP112C, TRP38C, TRP40F, TRP49C, TYR106C, TYR107C, TYR111C, TYR37F, TYR41F, TYR54F, TYR61C, TYR91F, TYR92F, TYR96C, VAL2C, VAL39C, VAL56F, VAL94C, VAL99F
• C-H: ARG113H, ASP11C, ASP17H, GLN114C, GLN41C, GLN5C, GLN6C, GLU10C, GLU110H, GLY113C, GLY114H, GLY115C, GLY115H, GLY44C, GLY8C, ILE20C, LEU111H, LEU11H, LEU15H, LEU47C, LEU4C, LYS108H, LYS112H, PRO12H, PRO43C, PRO9C, SER10H, SER121C, SER14H, SER42C, SER7C, SER92C, SER93C, SER9H, THR116C, THR117C, THR119C, TRP112C, TYR95C, TYR96C, VAL118C, VAL120C, VAL12C, VAL13H, VAL94C
• D-E: ALA105E, ALA108D, ALA51D, ALA98D, ARG100D, ARG59E, ARG60D, ARG99D, ASN33E, ASN35E, ASN37D, ASN58E, ASN62D, ASP110D, ASP1E, ASP58D, CYS93E, CYS97D, GLN114D, GLN41D, GLN43E, GLN47E, GLN6D, GLN6E, GLN95E, GLU39E, GLU48D, GLY101D, GLY102D, GLY104E, GLY106E, GLY113D, GLY115D, GLY44D, GLY46D, GLY46E, GLY96E, HIS105D, HIS31E, HIS52D, ILE53E, ILE90E, LEU38E, LEU42E, LEU47D, LEU50D, LEU51E, LEU52E, LEU98E, LYS40D, LYS45D, LYS50E, LYS55E, LYS59D, MET109D, PHE103E, PHE60E, PHE94E, PRO100E, PRO101E, PRO45E, PRO49E, PRO63D, SER103D, SER104D, SER42D, SER48E, SER61E, SER64D, SER97E, THR102E, THR36E, TRP112D, TRP38D, TRP40E, TRP49D, TYR106D, TYR107D, TYR111D, TYR37E, TYR41E, TYR54D, TYR54E, TYR61D, TYR91E, TYR92E, TYR96D, VAL2D, VAL39D, VAL56E, VAL94D, VAL99E
• F-G: ARG113F, ASP11G, ASP17F, GLN114G, GLN41G, GLN5G, GLN6G, GLU10G, GLU110F, GLY113G, GLY114F, GLY115F, GLY115G, GLY44G, GLY8G, ILE20G, LEU111F, LEU11F, LEU15F, LYS108F, LYS112F, PRO12F, PRO43G, PRO8F, PRO9G, SER10F, SER14F, SER21G, SER42G, SER7G, SER89G, SER92G, SER93G, SER9F, THR116G, THR117G, THR119G, TRP112G, TYR95G, TYR96G, VAL118G, VAL120G, VAL13F, VAL94G
• F-H: ARG113F, ARG113H, GLN43F, GLN43H, GLN47F, GLN47H, GLU110F, GLU110H, GLY46F, GLY46H, ILE90F, ILE90H, LEU111F, LEU111H, LEU88F, LEU88H, LYS108F, LYS108H, LYS44F, LYS44H, PRO45F, PRO45H, PRO49F, PRO49H, SER48F, SER48H
• G-H: ALA105H, ALA108G, ALA51G, ALA98G, ARG100G, ARG59H, ARG60G, ARG99G, ASN33H, ASN35H, ASN37G, ASN58H, ASN62G, ASP110G, ASP1H, ASP58G, CYS93H, CYS97G, GLN114G, GLN41G, GLN43H, GLN47H, GLN6G, GLN6H, GLN95H, GLU39H, GLU48G, GLY101G, GLY102G, GLY104H, GLY106H, GLY113G, GLY115G, GLY44G, GLY46G, GLY46H, GLY96H, HIS105G, HIS31H, HIS52G, ILE53H, ILE90H, LEU38H, LEU42H, LEU47G, LEU4G, LEU50G, LEU51H, LEU52H, LEU98H, LYS40G, LYS45G, LYS50H, LYS55H, LYS59G, MET109G, PHE103H, PHE60H, PHE94H, PRO100H, PRO101H, PRO43G, PRO45H, PRO49H, PRO63G, SER103G, SER104G, SER42G, SER48H, SER61H, SER64G, SER97H, THR102H, THR36H, TRP112G, TRP38G, TRP40H, TRP49G, TYR106G, TYR107G, TYR111G, TYR37H, TYR41H, TYR54G, TYR54H, TYR61G, TYR91H, TYR92H, TYR96G, VAL2G, VAL39G, VAL56H, VAL94G, VAL99H