3HM0

crystal structure of probable thioesterase from bartonella henselae

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 73
  • Norm. En. per Res.: -3.7439
• 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	-87.7032	-32.8855	-257.973	-378.5616	108	10	8	9700	2	26	37
A-C	-12.063	1.2822	-132.469	-143.2498	43	5	9	4326	0	12	10
A-D	-82.7229	-21.9245	-168.66	-273.3073	73	16	0	6184	9	28	31
B-C	-74.5337	-30.8672	-170.984	-276.385	75	20	1	6358	12	28	32
B-D	-11.363	1.3359	-128.12	-138.1471	42	4	10	4367	0	15	12
C-D	-83.9953	-30.3416	-245.761	-360.0979	101	10	7	9482	2	28	39

Interface residues

• A-B: ALA120A, ALA120B, ALA36A, ALA36B, ALA61A, ALA61B, ARG103A, ARG103B, ARG37A, ARG37B, ARG44A, ARG44B, ARG46A, ARG46B, ARG74A, ARG74B, ARG82A, ARG82B, ASN128A, ASN128B, ASN56A, ASN57A, ASN79A, ASN79B, ASP28A, ASP28B, GLN85A, GLN85B, GLU123A, GLU123B, GLU129A, GLU129B, GLU130A, GLU130B, GLU40A, GLU40B, GLU43A, GLU43B, GLU77A, GLU77B, GLY131A, GLY131B, GLY31A, GLY31B, HIS35A, HIS35B, HIS75A, HIS75B, ILE124A, ILE124B, ILE127A, ILE127B, ILE78A, ILE78B, LEU117B, LEU39A, LEU39B, LEU59A, LEU59B, LEU60A, LEU60B, LEU69A, LEU69B, LYS121A, LYS121B, LYS68A, LYS68B, MET76A, MET76B, PHE29A, PHE29B, PHE41A, PHE41B, PHE42A, PHE42B, PHE70A, PHE70B, PHE71A, PHE71B, PHE80A, PHE80B, PRO83A, PRO83B, SER30A, SER30B, SER62A, SER62B, SER81A, SER81B, THR119A, THR119B, THR58A, TYR34A, TYR34B, TYR38A, TYR38B, VAL118A, VAL118B, VAL122A, VAL122B, VAL32A, VAL32B, VAL33A, VAL33B, VAL72A, VAL72B, VAL73A, VAL73B
• A-C: ALA25A, ALA25C, ALA36A, ALA36C, ARG37A, ARG37C, ASP26A, ASP26C, ASP28A, ASP28C, ASP87A, ASP87C, GLN85A, GLN85C, GLU129A, GLU40A, GLU40C, GLY31A, GLY31C, HIS35A, HIS35C, ILE86A, ILE86C, LYS68A, LYS68C, PHE29A, PHE29C, SER30A, SER30C, THR27A, THR27C, TYR23A, TYR23C, TYR34A, TYR34C, VAL22A, VAL22C, VAL24A, VAL24C, VAL32A, VAL32C, VAL33A, VAL33C
• A-D: ALA20A, ALA20D, ALA25A, ALA25D, ALA61A, ARG21A, ARG21D, ARG37A, ARG37D, ARG44A, ARG44D, ARG46A, ARG46D, ARG51A, ARG51D, ASN56A, ASN57A, ASN88A, ASN88D, ASP26A, ASP26D, ASP87A, ASP87D, GLN19A, GLN19D, GLN85D, GLU40A, GLU40D, GLU43A, GLU43D, GLU48A, GLU48D, GLY31A, GLY31D, GLY45A, GLY45D, ILE86A, ILE86D, ILE92A, LEU39A, LEU39D, LEU50A, LEU59A, LEU60A, LEU89A, LEU89D, LYS68D, PHE18A, PHE18D, PHE41A, PHE41D, PHE49A, PHE49D, PHE55D, PHE70A, PHE70D, PHE71A, PHE71D, SER47A, SER47D, THR27A, THR27D, THR58A, TYR23A, TYR23D, VAL22A, VAL22D, VAL24A, VAL24D, VAL72A, VAL72D, VAL73A, VAL73D
• B-C: ALA20B, ALA20C, ALA25B, ALA25C, ALA61B, ALA61C, ARG21B, ARG21C, ARG37B, ARG37C, ARG44B, ARG44C, ARG46B, ARG46C, ARG51B, ARG51C, ASN56C, ASN57C, ASN88B, ASN88C, ASP26B, ASP26C, ASP87B, ASP87C, GLN19B, GLN19C, GLN85B, GLU40B, GLU40C, GLU43B, GLU43C, GLU48B, GLU48C, GLY31B, GLY31C, GLY45B, GLY45C, ILE86B, ILE86C, ILE92C, LEU39B, LEU39C, LEU50C, LEU59B, LEU59C, LEU60C, LEU89B, LEU89C, PHE18B, PHE18C, PHE41B, PHE41C, PHE49B, PHE49C, PHE55C, PHE70B, PHE70C, PHE71B, PHE71C, SER47B, SER47C, SER62B, THR27B, THR27C, THR58C, TYR23B, TYR23C, VAL22B, VAL22C, VAL24B, VAL24C, VAL72B, VAL72C, VAL73B, VAL73C
• B-D: ALA25B, ALA25D, ALA36B, ALA36D, ARG37B, ARG37D, ASP26B, ASP26D, ASP28B, ASP28D, ASP87B, ASP87D, GLN85B, GLN85D, GLU129B, GLU130B, GLU40D, GLY31B, GLY31D, HIS35B, HIS35D, ILE86B, ILE86D, LYS68D, PHE29B, PHE29D, SER30B, SER30D, THR27B, THR27D, TYR23B, TYR23D, TYR34B, TYR34D, VAL22B, VAL22D, VAL24B, VAL24D, VAL32B, VAL32D, VAL33B, VAL33D
• C-D: ALA120C, ALA120D, ALA36C, ALA36D, ALA61C, ARG103C, ARG37C, ARG37D, ARG44C, ARG44D, ARG46C, ARG46D, ARG74C, ARG74D, ARG82C, ARG82D, ASN128C, ASN128D, ASN57C, ASN79C, ASN79D, ASP28C, ASP28D, GLN108C, GLN85C, GLN85D, GLU123C, GLU123D, GLU129C, GLU129D, GLU130C, GLU130D, GLU40C, GLU40D, GLU43C, GLU43D, GLU77C, GLU77D, GLY131C, GLY131D, GLY31C, GLY31D, HIS35C, HIS35D, HIS75C, HIS75D, ILE124C, ILE124D, ILE127C, ILE127D, ILE78C, ILE78D, LEU39C, LEU39D, LEU59C, LEU60C, LEU69C, LEU69D, LYS121C, LYS121D, LYS68D, MET76C, MET76D, PHE29C, PHE29D, PHE41C, PHE41D, PHE42C, PHE42D, PHE70C, PHE70D, PHE71C, PHE71D, PHE80C, PHE80D, PRO83C, PRO83D, SER30C, SER30D, SER62C, SER81C, SER81D, THR119C, THR119D, THR58C, TYR34C, TYR34D, TYR38C, TYR38D, VAL118C, VAL118D, VAL122C, VAL122D, VAL32C, VAL32D, VAL33C, VAL33D, VAL72C, VAL72D, VAL73C, VAL73D