1XIW

crystal structure of human cd3-e/d dimer in complex with a ucht1 single-chain antibody fragment

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 74
  • Norm. En. per Res.: -5.753
• Hub Node: A(4)

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	-135.9173	-38.5865	442.074	267.5702	83	32	4	11230	4	16	23
A-C	-19.9168	-45.7645	-49.0826	-114.7639	22	1	0	1562	4	4	3
A-D	-22.7121	-35.9396	-179.485	-238.1367	62	4	1	6539	2	15	12
A-F	0.0	0.0	-0.0063	-0.0063	2	0	0	6	0	5	3
B-E	0.0	0.0	-0.0168	-0.0168	2	0	0	12	0	4	4
B-F	0.0	0.0	-0.0152	-0.0152	3	0	0	11	0	0	0
B-G	-28.5865	-42.3375	-128.586	-199.51	53	8	1	5158	5	15	10
B-H	-5.6399	10.4742	-3.9744	0.8599	9	0	0	198	0	3	6
C-D	-16.4698	-7.8878	-273.787	-298.1447	90	5	6	9868	0	12	6
C-F	-28.4177	-41.7558	-133.473	-203.6465	53	3	1	4963	5	15	10
D-F	0.0	9.4082	-2.7144	6.6938	8	0	0	180	0	2	6
E-F	-120.4726	-30.1714	-275.079	-425.723	74	16	5	9852	3	15	22
E-G	-17.0791	-36.9773	-50.4885	-104.5449	24	2	0	1653	3	4	3
E-H	-21.9908	-40.1446	-184.698	-246.8334	64	5	1	6593	1	16	12
G-H	-22.4451	-5.9478	-284.431	-312.8239	90	6	6	10393	0	9	5

Interface residues

• A-B: ALA87A, ALA95A, ARG42B, ARG47B, ARG51B, ARG70B, ARG94A, ARG96A, ASN100A, ASN15B, ASN41A, ASN88A, ASP42A, ASP45B, ASP86A, CYS101A, CYS52B, CYS72B, CYS98A, GLN12A, GLN39A, GLN66B, GLN73B, GLU24B, GLU62B, GLU68A, GLU6B, GLU7B, GLU85A, GLU99A, GLY21A, GLY48B, GLY73A, HIS40A, HIS68B, ILE19A, ILE3B, ILE43B, ILE49B, ILE5B, LEU26A, LEU39B, LEU91A, LEU93A, LYS16A, LYS2B, LYS43A, MET102A, MET1B, MET71B, PHE66A, PHE89A, PRO14A, PRO29A, PRO46B, PRO4B, PRO84A, SER18A, SER20A, SER63B, SER72A, SER74B, THR13A, THR22A, THR23A, THR27A, THR64B, TYR15A, TYR50B, TYR69B, TYR74A, TYR75A, TYR90A, TYR92A, VAL12B, VAL14B, VAL17A, VAL23B, VAL24A, VAL65B, VAL67B, VAL76A, VAL97A
• A-C: ARG31C, ARG80A, ASN35C, ASN93C, ASP86A, GLN90C, GLN91C, GLU85A, GLY81A, GLY92C, ILE30C, LEU95C, LYS83A, PRO79A, PRO84A, PRO96C, SER34A, SER82A, THR94C, TRP97C, TYR33C, TYR51C
• A-D: ARG80A, ASN35D, ASN44A, ASN52D, ASP104D, ASP106D, ASP42A, ASP48A, ASP51A, ASP57A, GLN39A, GLU35A, GLU49A, GLU58A, GLU85A, GLY100D, GLY103D, GLY31D, GLY33A, GLY46A, GLY47A, GLY55A, GLY81A, HIS60A, ILE36A, ILE45A, ILE51D, ILE54A, LEU37A, LEU50D, LEU61A, LYS43A, LYS52A, LYS55D, LYS74D, LYS83A, MET34D, PHE29D, PRO53D, PRO79A, PRO84A, SER105D, SER28D, SER34A, SER56A, SER58D, SER82A, SER99D, THR30D, THR33D, THR59D, TRP107D, TRP38A, TRP47D, TYR101D, TYR102D, TYR108D, TYR32D, TYR54D, TYR60D, TYR78A, VAL57D
• A-F: ARG36F, GLU85A
• B-E: ARG36B, GLU85E
• B-F: ASN17F, MET1B, PRO4F
• B-G: ARG11B, ARG31G, ARG36B, ARG42B, ARG54G, ASN15B, ASN32G, ASP10B, ASP33B, ASP38B, ASP71G, GLU6B, GLU7B, GLU9B, GLY40B, GLY58G, GLY65G, GLY67G, GLY69G, HIS56G, ILE34B, ILE49G, LEU30B, LEU31B, LEU34G, LEU37B, LEU47G, LEU48G, LEU55G, LEU8B, LYS41B, LYS62G, PHE13B, PHE63G, PRO60G, SER32B, SER53G, SER57G, SER61G, SER64G, SER66G, SER68G, SER73G, THR29B, THR35B, THR52G, TYR33G, TYR50G, TYR51G, TYR72G, VAL12B, VAL14B, VAL59G
• B-H: ARG98H, ASP104H, ASP110H, GLU9B, LEU8B, SER105H, TRP107H, TYR108H, TYR32H
• C-D: ALA100C, ALA97D, ARG54C, ARG98D, ASN32C, ASN35C, ASN35D, ASN44D, ASN61D, ASN93C, ASP104D, ASP106D, ASP110D, ASP2C, ASP42C, CYS89C, CYS96D, GLN114D, GLN38C, GLN39C, GLN39D, GLN62D, GLN7C, GLN90C, GLN91C, GLU1D, GLU46D, GLY101C, GLY102C, GLY103D, GLY113D, GLY115D, GLY42D, GLY43C, GLY49D, GLY92C, HIS56C, ILE49C, LEU34C, LEU45D, LEU47C, LEU48C, LEU50D, LEU95C, LYS104C, LYS38D, LYS40C, LYS43D, LYS46C, LYS63D, MET1C, MET48D, PHE109D, PHE64D, PHE88C, PHE99C, PRO96C, SER105D, SER10C, SER11C, SER53C, SER57C, SER99D, THR103C, THR33D, THR44C, THR52C, THR59D, THR86C, THR94C, THR98C, TRP107D, TRP112D, TRP36C, TRP36D, TRP47D, TRP97C, TYR108D, TYR33C, TYR37C, TYR50C, TYR51C, TYR60D, TYR87C, TYR95D, VAL111D, VAL2D, VAL37D, VAL45C, VAL93D
• C-F: ARG11F, ARG31C, ARG36F, ARG42F, ARG54C, ASN15F, ASN32C, ASP10F, ASP33F, ASP38F, ASP71C, GLU6F, GLU7F, GLU9F, GLY40F, GLY58C, GLY65C, GLY67C, GLY69C, HIS56C, ILE34F, ILE49C, LEU30F, LEU31F, LEU34C, LEU37F, LEU47C, LEU48C, LEU55C, LEU8F, LYS41F, LYS62C, PHE13F, PHE63C, PRO60C, SER32F, SER53C, SER57C, SER61C, SER64C, SER66C, SER68C, SER73C, THR29F, THR35F, THR52C, TYR33C, TYR50C, TYR51C, TYR72C, VAL12F, VAL14F, VAL59C
• D-F: ARG98D, ASP104D, ASP110D, GLU9F, LEU8F, SER105D, TRP107D, TYR108D
• E-F: ALA87E, ALA95E, ARG42F, ARG47F, ARG51F, ARG70F, ARG94E, ARG96E, ASN15F, ASN41E, ASN88E, ASP42E, ASP45F, CYS52F, CYS72F, CYS98E, GLN12E, GLN30E, GLN39E, GLN66F, GLU24F, GLU62F, GLU68E, GLU6F, GLU7F, GLY21E, GLY48F, GLY73E, HIS40E, HIS68F, ILE19E, ILE3F, ILE43F, ILE49F, ILE5F, LEU26E, LEU39F, LEU91E, LEU93E, LYS16E, LYS2F, LYS43E, MET71F, PHE66E, PHE89E, PRO14E, PRO29E, PRO46F, PRO4F, SER18E, SER20E, SER63F, SER72E, THR13E, THR22E, THR23E, THR27E, THR64F, TYR15E, TYR50F, TYR69F, TYR74E, TYR75E, TYR90E, TYR92E, VAL12F, VAL14F, VAL17E, VAL23F, VAL24E, VAL65F, VAL67F, VAL76E, VAL97E
• E-G: ARG31G, ARG54G, ARG80E, ASN35G, ASN93G, ASP86E, GLN90G, GLN91G, GLU35E, GLU85E, GLY81E, GLY92G, ILE30G, LEU95G, LYS83E, PRO79E, PRO84E, PRO96G, SER34E, SER82E, THR94G, TRP97G, TYR33G, TYR51G
• E-H: ARG80E, ASN35H, ASN44E, ASN52H, ASP104H, ASP106H, ASP42E, ASP48E, ASP50E, ASP51E, ASP57E, ASP86E, GLN39E, GLU35E, GLU49E, GLU58E, GLU85E, GLY100H, GLY103H, GLY31H, GLY33E, GLY46E, GLY47E, GLY55E, GLY81E, HIS60E, ILE36E, ILE45E, ILE51H, ILE54E, LEU37E, LEU50H, LEU61E, LYS43E, LYS52E, LYS55H, LYS74H, LYS83E, MET34H, PHE29H, PRO53H, PRO79E, PRO84E, SER105H, SER28H, SER34E, SER56E, SER58H, SER82E, SER99H, THR30H, THR33H, THR59H, TRP107H, TRP38E, TRP47H, TYR101H, TYR102H, TYR108H, TYR32H, TYR54H, TYR60H, TYR78E, VAL57H
• G-H: ALA100G, ALA97H, ARG54G, ARG98H, ASN32G, ASN35G, ASN35H, ASN44H, ASN61H, ASN93G, ASP104H, ASP106H, ASP110H, ASP42G, CYS89G, CYS96H, GLN114H, GLN38G, GLN39G, GLN39H, GLN4G, GLN62H, GLN7G, GLN90G, GLN91G, GLU46H, GLY101G, GLY102G, GLY103H, GLY113H, GLY115H, GLY42H, GLY43G, GLY49H, GLY92G, HIS56G, ILE49G, LEU34G, LEU45H, LEU47G, LEU48G, LEU50H, LEU95G, LYS104G, LYS38H, LYS40G, LYS43H, LYS46G, LYS63H, MET1G, MET48H, MET5G, PHE109H, PHE64H, PHE88G, PHE99G, PRO96G, SER105H, SER10G, SER11G, SER53G, SER57G, SER99H, THR103G, THR33H, THR44G, THR52G, THR59H, THR6G, THR86G, THR94G, THR98G, TRP107H, TRP112H, TRP36G, TRP36H, TRP47H, TRP97G, TYR108H, TYR33G, TYR37G, TYR50G, TYR51G, TYR60H, TYR87G, TYR95H, VAL111H, VAL37H, VAL45G, VAL93H