2CBQ

crystal structure of the neocarzinostatin 1tes15 mutant bound to testosterone hemisuccinate.

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 63
  • Norm. En. per Res.: -2.4224
• 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	0.0	24.4886	-15.4827	9.0059	11	1	0	508	1	2	2
A-C	-5.1968	4.2872	-149.231	-150.1406	64	4	1	5717	0	6	5
A-D	-7.5723	-4.4529	-60.7702	-72.7954	44	2	0	2505	2	4	6
A-E	-3.8899	0.0	-57.3695	-61.2594	28	2	3	2058	0	0	3
A-F	-6.1837	-4.4944	-61.5737	-72.2518	43	2	0	2490	1	4	6
B-C	-17.7136	-6.4707	-57.0087	-81.193	46	4	0	2464	2	4	6
B-F	0.0	4.2263	-143.384	-139.1577	63	2	2	5548	0	6	5
C-D	0.0	33.499	-21.3347	12.1643	12	0	0	571	3	2	2
C-E	-24.9659	-4.8041	-65.2445	-95.0144	45	4	0	2497	1	3	6
C-F	-5.3122	0.0	-52.1744	-57.4866	28	0	2	1939	0	0	3
D-E	-2.2188	4.5165	-154.911	-152.6133	63	6	1	5765	0	6	5

Interface residues

• A-B: ARG82A, ARG82B, GLU74A, GLU74B, GLY84A, GLY84B, PHE76A, PHE76B, THR85A, THR85B, TRP83A
• A-C: ALA100A, ALA100C, ALA101A, ALA101C, ALA31A, ALA31C, ALA46A, ALA46C, ALA50A, ALA50C, ARG82A, ARG82C, ASN48A, ASN48C, ASP51A, ASP51C, ASP79A, ASP79C, ASP99A, ASP99C, GLU74A, GLU74C, GLY29A, GLY29C, GLY75A, GLY75C, GLY80A, GLY80C, LEU52A, LEU52C, LEU77A, LEU77C, PHE76A, PHE76C, PHE78A, PHE78C, PRO49A, PRO49C, SER47A, SER47C, SER53A, SER53C, SER54A, SER54C, SER98A, SER98C, THR30A, THR30C, THR56A, THR56C, THR65A, THR65C, THR81A, THR81C, TRP33A, TRP33C, TRP83A, TRP83C, TYR32A, TYR32C, VAL34A, VAL34C, VAL55A, VAL55C
• A-D: ALA22A, ALA39D, ALA46D, ALA59A, ALA63A, ALA91D, ARG82D, ASN60A, ASP41D, ASP58A, ASP79D, ASP87D, CYS88D, GLY16A, GLY75D, GLY84D, LEU67A, LEU77D, LYS20A, PRO9A, SER53A, SER54A, SER62A, SER64A, SER66A, SER72D, THR17A, THR42D, THR56A, THR65A, THR68A, THR81D, THR85D, THR89D, THR8A, THR90D, TRP83D, VAL18A, VAL19A, VAL21A, VAL40D, VAL44D, VAL55A, VAL86D
• A-E: ALA28A, ALA28E, ALA31A, ALA31E, ALA57A, ALA57E, ALA59A, ALA59E, ALA63A, ALA63E, ASN60A, ASN60E, ASP58A, ASP58E, GLN27A, GLN27E, GLY29A, GLY29E, GLY61A, GLY61E, SER62A, SER62E, THR30A, THR30E, THR56A, THR56E, VAL55A, VAL55E
• A-F: ALA22F, ALA39A, ALA46A, ALA59F, ALA63F, ALA91A, ARG82A, ASP41A, ASP58F, ASP79A, ASP87A, CYS88A, GLY16F, GLY75A, GLY84A, LEU67F, LEU77A, LYS20F, PRO9F, SER14F, SER53F, SER54F, SER62F, SER64F, SER66F, SER72A, THR17F, THR42A, THR56F, THR65F, THR68F, THR81A, THR85A, THR89A, THR90A, TRP83A, VAL18F, VAL19F, VAL21F, VAL40A, VAL44A, VAL55F, VAL86A
• B-C: ALA22C, ALA39B, ALA59C, ALA63C, ALA91B, ARG82B, ASN60C, ASP41B, ASP58C, ASP79B, ASP87B, CYS88B, GLU74B, GLY16C, GLY75B, GLY84B, LEU67C, LEU77B, LYS20C, PHE73B, PRO9C, SER53C, SER54C, SER62C, SER64C, SER66C, SER72B, THR17C, THR42B, THR56C, THR65C, THR68C, THR6C, THR81B, THR85B, THR89B, THR8C, THR90B, TRP83B, VAL18C, VAL19C, VAL21C, VAL40B, VAL44B, VAL55C, VAL86B
• B-F: ALA100B, ALA100F, ALA101B, ALA101F, ALA31B, ALA31F, ALA46B, ALA46F, ALA50B, ALA50F, ARG82B, ARG82F, ASN48B, ASN48F, ASP51B, ASP51F, ASP79B, ASP79F, ASP99B, ASP99F, GLU74B, GLU74F, GLY29B, GLY29F, GLY75B, GLY75F, GLY80B, GLY80F, LEU52B, LEU52F, LEU77B, LEU77F, PHE76B, PHE76F, PHE78B, PHE78F, PRO49B, PRO49F, SER47B, SER47F, SER53B, SER53F, SER54B, SER54F, SER98B, SER98F, THR30B, THR30F, THR56B, THR56F, THR65F, THR81B, THR81F, TRP33B, TRP33F, TRP83B, TRP83F, TYR32B, TYR32F, VAL34B, VAL34F, VAL55B, VAL55F
• C-D: ARG82C, ARG82D, GLU74C, GLU74D, GLY84C, GLY84D, PHE76C, PHE76D, THR85C, THR85D, TRP83C, TRP83D
• C-E: ALA22E, ALA39C, ALA59E, ALA63E, ALA91C, ARG82C, ASP41C, ASP58E, ASP79C, ASP87C, CYS88C, GLU74C, GLY16E, GLY75C, GLY84C, LEU67E, LEU77C, LYS20E, PHE73C, PRO9E, SER14E, SER53E, SER54E, SER62E, SER64E, SER66E, SER72C, THR17E, THR42C, THR56E, THR65E, THR68E, THR81C, THR85C, THR89C, THR8E, THR90C, TRP83C, VAL18E, VAL19E, VAL21E, VAL40C, VAL44C, VAL55E, VAL86C
• C-F: ALA28C, ALA28F, ALA31C, ALA31F, ALA57C, ALA57F, ALA59C, ALA59F, ALA63C, ALA63F, ASN60C, ASN60F, ASP58C, ASP58F, GLN27C, GLN27F, GLY29C, GLY29F, GLY61C, GLY61F, SER62C, SER62F, THR30C, THR30F, THR56C, THR56F, VAL55C, VAL55F
• D-E: ALA100D, ALA100E, ALA101D, ALA101E, ALA31D, ALA31E, ALA46E, ALA50D, ALA50E, ARG82D, ARG82E, ASN48D, ASN48E, ASP51D, ASP51E, ASP79D, ASP79E, ASP99D, ASP99E, GLU74D, GLU74E, GLY29D, GLY29E, GLY75D, GLY75E, GLY80D, GLY80E, LEU52D, LEU52E, LEU77D, LEU77E, PHE76D, PHE76E, PHE78D, PHE78E, PRO49D, PRO49E, SER47D, SER47E, SER53D, SER53E, SER54D, SER54E, SER98D, SER98E, THR30D, THR30E, THR56D, THR56E, THR65D, THR65E, THR81D, THR81E, TRP33D, TRP33E, TRP83D, TRP83E, TYR32D, TYR32E, VAL34D, VAL34E, VAL55D, VAL55E