2CYE

crystal structure of thioesterase complexed with coenzyme a and zn from thermus thermophilus hb8

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 34
  • Norm. En. per Res.: -3.505
• 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	-27.4633	28.8734	-277.764	-276.3539	83	9	4	10337	8	38	39
A-C	-38.5392	-16.9901	-239.563	-295.0922	99	6	10	9036	8	22	30
A-D	-7.9896	-14.1996	-96.9804	-119.1697	34	3	0	3381	0	10	10
B-C	-7.4383	-11.3905	-100.046	-118.8748	35	3	0	3507	0	10	10
B-D	-48.0569	-25.3233	-239.16	-312.5403	97	4	10	8901	8	22	30
C-D	-26.8122	19.5936	-274.675	-281.8936	86	5	4	10433	8	38	38

Interface residues

• A-B: ALA26A, ALA26B, ALA35A, ALA35B, ARG13A, ARG13B, ARG15A, ARG15B, ARG36A, ARG36B, ARG38A, ARG38B, ARG9A, ARG9B, ASP11A, ASP11B, ASP16A, ASP16B, ASP18A, ASP18B, ASP46A, ASP46B, ASP70A, GLN41A, GLN41B, GLU33A, GLU33B, GLU49A, GLU49B, GLU50A, GLU50B, GLU71A, GLY21A, GLY21B, GLY51A, GLY51B, GLY69A, GLY69B, HIS22A, HIS22B, ILE37A, ILE37B, ILE66A, LEU17A, LEU17B, LEU20A, LEU20B, LEU29A, LEU29B, LEU34A, LEU34B, LEU48A, LEU48B, LEU67A, LEU67B, LEU68A, LEU68B, PHE14A, PHE14B, PHE28A, PHE28B, PHE40B, PHE73B, PRO19A, PRO19B, SER30A, SER30B, TRP47A, TRP47B, TYR31A, TYR31B, VAL10A, VAL10B, VAL12A, VAL12B, VAL23A, VAL23B, VAL27A, VAL27B, VAL72A, VAL72B, VAL8A, VAL8B
• A-C: ALA100A, ALA100C, ALA26A, ALA26C, ALA56A, ALA56C, ARG113A, ARG13A, ARG13C, ARG15A, ARG15C, ARG36A, ARG36C, ARG57A, ARG57C, ARG64C, ARG87A, ASN24A, ASN24C, ASN25A, ASN25C, ASP18A, ASP18C, ASP46A, ASP46C, ASP61A, ASP61C, GLU33A, GLU33C, GLU49A, GLU49C, GLU50A, GLU50C, GLU59A, GLU59C, GLY102A, GLY102C, GLY104A, GLY104C, GLY112A, GLY112C, GLY21A, GLY21C, GLY51A, GLY51C, HIS22A, HIS22C, HIS52A, HIS52C, HIS90A, HIS90C, ILE37A, ILE37C, LEU103A, LEU103C, LEU106A, LEU106C, LEU109A, LEU109C, LEU20A, LEU20C, LEU29A, LEU29C, LEU48A, LEU48C, LEU63A, LEU63C, LYS101A, LYS101C, PHE28A, PHE28C, PHE53A, PHE53C, PRO19A, PRO19C, PRO65A, PRO65C, SER30A, SER30C, TRP47A, TRP47C, TYR31A, TYR31C, TYR62A, TYR62C, VAL105A, VAL105C, VAL107A, VAL107C, VAL23A, VAL23C, VAL27A, VAL27C, VAL54A, VAL54C, VAL55A, VAL55C, VAL60A, VAL60C
• A-D: ALA26A, ALA26D, ARG13A, ARG13D, ARG15A, ARG15D, ASN24A, ASN24D, ASN25A, ASN25D, ASP16A, ASP16D, ASP18A, ASP18D, GLY21A, GLY21D, HIS22A, HIS22D, LEU17A, LEU17D, LEU20A, LEU20D, PHE14A, PHE14D, PHE28A, PHE28D, PRO19A, PRO19D, SER30A, TYR31D, VAL23A, VAL23D, VAL27A, VAL27D
• B-C: ALA26B, ALA26C, ARG13B, ARG13C, ARG15B, ARG15C, ASN24B, ASN24C, ASN25B, ASN25C, ASP16B, ASP16C, ASP18B, ASP18C, GLY21B, GLY21C, HIS22B, HIS22C, LEU17B, LEU17C, LEU20B, LEU20C, LEU68C, PHE14B, PHE14C, PHE28B, PHE28C, PRO19B, PRO19C, SER30C, TYR31B, VAL23B, VAL23C, VAL27B, VAL27C
• B-D: ALA100B, ALA100D, ALA26B, ALA26D, ALA56B, ALA56D, ARG13B, ARG13D, ARG15B, ARG15D, ARG36B, ARG36D, ARG57B, ARG57D, ARG64D, ASN24B, ASN24D, ASN25B, ASN25D, ASP18B, ASP18D, ASP46B, ASP46D, ASP61B, ASP61D, GLU33B, GLU33D, GLU49B, GLU49D, GLU50B, GLU50D, GLU59B, GLU59D, GLY102B, GLY102D, GLY104B, GLY104D, GLY112B, GLY112D, GLY21B, GLY21D, GLY51B, GLY51D, HIS22B, HIS22D, HIS52B, HIS52D, HIS90B, HIS90D, ILE37B, ILE37D, LEU103B, LEU103D, LEU106B, LEU106D, LEU109B, LEU109D, LEU20B, LEU20D, LEU29B, LEU29D, LEU48B, LEU48D, LEU63B, LEU63D, LYS101B, LYS101D, PHE28B, PHE28D, PHE53B, PHE53D, PRO19B, PRO19D, PRO65B, PRO65D, SER30B, SER30D, TRP47B, TRP47D, TYR31B, TYR31D, TYR62B, TYR62D, VAL105B, VAL105D, VAL107B, VAL107D, VAL23B, VAL23D, VAL27B, VAL27D, VAL54B, VAL54D, VAL55B, VAL55D, VAL60B, VAL60D
• C-D: ALA26C, ALA26D, ALA35C, ALA35D, ARG13C, ARG13D, ARG15C, ARG15D, ARG36C, ARG36D, ARG38C, ARG38D, ARG9C, ARG9D, ASP11C, ASP11D, ASP16C, ASP16D, ASP18C, ASP18D, ASP46C, ASP46D, ASP70C, GLN41C, GLN41D, GLU33C, GLU33D, GLU49C, GLU49D, GLU50C, GLU50D, GLU71C, GLU71D, GLY21C, GLY21D, GLY51C, GLY51D, GLY69C, GLY69D, HIS22C, HIS22D, ILE37C, ILE37D, ILE66C, ILE66D, LEU17C, LEU17D, LEU20C, LEU20D, LEU29C, LEU29D, LEU34C, LEU34D, LEU48C, LEU48D, LEU67C, LEU67D, LEU68C, LEU68D, PHE14C, PHE14D, PHE28C, PHE28D, PHE40D, PRO19C, PRO19D, SER30C, SER30D, TRP47C, TRP47D, TYR31C, TYR31D, TYR39C, VAL10C, VAL10D, VAL12C, VAL12D, VAL23C, VAL23D, VAL27C, VAL27D, VAL72C, VAL72D, VAL74C, VAL8C, VAL8D