3OA0

crystal structure of the wlba (wbpb) dehydrogenase from thermus thermophilus in complex with nad and udp-glcnaca

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 84
  • Norm. En. per Res.: -7.7713
• 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	-44.2407	-73.0892	-232.374	-349.7039	102	10	1	9445	3	38	4
A-C	0.0	10.5556	-0.4611	10.0945	14	0	0	107	0	13	10
A-D	-75.9931	-362.0619	-214.738	-652.793	84	15	1	8652	24	66	64
B-C	-55.8932	-295.7726	-205.906	-557.5717	85	14	1	8013	22	64	63
B-D	0.0	10.4374	-0.4573	9.9801	14	0	0	102	0	13	9
C-D	-40.1578	-102.7803	-244.829	-387.7671	101	12	1	9768	4	38	4

Interface residues

• A-B: ALA10A, ALA10B, ALA14A, ALA14B, ALA30A, ALA30B, ALA35A, ALA35B, ALA48A, ALA48B, ALA56A, ALA56B, ARG160A, ARG160B, ARG242A, ARG242B, ASN37A, ASN37B, ASP33A, ASP33B, ASP42A, ASP42B, GLU47A, GLU47B, GLU49A, GLU49B, GLU53A, GLU53B, GLY11A, GLY11B, GLY159A, GLY159B, GLY161A, GLY161B, GLY165A, GLY165B, GLY240A, GLY240B, GLY39A, GLY39B, GLY8A, GLY8B, ILE13A, ILE13B, LEU32A, LEU32B, LEU40A, LEU40B, LEU9A, LEU9B, LYS162A, LYS162B, LYS166A, LYS166B, LYS169A, LYS169B, PHE44A, PHE44B, PHE45A, PHE45B, PHE50A, PHE50B, PHE51A, PHE51B, PHE57A, PHE57B, PRO15A, PRO15B, PRO229A, PRO229B, PRO34A, PRO34B, PRO46A, PRO46B, PRO79A, PRO79B, SER167A, SER167B, SER31A, SER31B, SER43A, SER43B, THR36A, THR36B, THR52A, THR52B, TRP163A, TRP163B, TRP168A, TRP168B, TYR12A, TYR12B, TYR164A, TYR164B, TYR60A, TYR60B, VAL29A, VAL29B, VAL38A, VAL38B, VAL41A, VAL41B
• A-C: ALA173A, ALA173C, ASP171A, ASP171C, GLY165A, GLY165C, HIS81A, HIS81C, LYS166A, LYS166C, LYS174A, LYS174C, VAL170A, VAL170C
• A-D: ALA56A, ALA56D, ALA59A, ALA59D, ALA90A, ARG112A, ARG112D, ARG119A, ARG119D, ARG65A, ARG65D, ARG67A, ARG67D, ARG88A, ARG88D, ARG92A, ARG92D, ASP63A, ASP63D, ASP66A, ASP66D, GLN86A, GLN86D, GLU108A, GLU109A, GLU109D, GLU115A, GLU115D, GLU53A, GLU53D, GLU55A, GLU55D, GLU58A, GLU58D, GLU62A, GLU62D, HIS81A, HIS81D, HIS83A, ILE87A, ILE87D, LEU113D, LEU116A, LEU116D, LEU32A, LEU32D, LEU61A, LEU61D, LEU64A, LEU64D, LEU74A, LEU74D, LEU82A, LEU82D, LEU91A, LEU91D, LEU93A, LEU93D, LYS174A, LYS174D, MET89A, MET89D, PHE51A, PHE51D, PHE57A, PHE57D, PRO34A, PRO34D, PRO54A, PRO54D, PRO79A, PRO79D, PRO85A, PRO85D, SER78A, SER78D, THR52A, THR52D, THR7A, THR7D, TYR60A, TYR60D, TYR84A, TYR84D
• B-C: ALA56B, ALA56C, ALA59B, ALA59C, ALA90B, ARG112B, ARG112C, ARG119B, ARG119C, ARG65B, ARG65C, ARG67B, ARG67C, ARG88B, ARG88C, ARG92B, ARG92C, ASP63B, ASP63C, ASP66B, ASP66C, GLN86B, GLN86C, GLU109C, GLU115B, GLU115C, GLU53B, GLU53C, GLU55B, GLU55C, GLU58B, GLU58C, GLU62B, GLU62C, GLY68B, HIS81B, HIS81C, HIS83B, HIS83C, ILE87B, ILE87C, LEU113B, LEU116B, LEU116C, LEU32B, LEU32C, LEU61B, LEU61C, LEU64B, LEU64C, LEU74B, LEU74C, LEU82B, LEU82C, LEU91B, LEU91C, LEU93B, LEU93C, LYS174B, LYS174C, MET89B, MET89C, PHE51B, PHE51C, PHE57B, PHE57C, PRO34B, PRO34C, PRO54B, PRO54C, PRO79B, PRO79C, PRO85B, PRO85C, SER78B, SER78C, THR120B, THR52B, THR52C, THR7B, THR7C, TYR60B, TYR60C, TYR84B, TYR84C
• B-D: ALA173B, ALA173D, ASP171B, ASP171D, GLY165B, GLY165D, HIS81B, HIS81D, LYS166B, LYS166D, LYS174B, LYS174D, VAL170B, VAL170D
• C-D: ALA10C, ALA10D, ALA14C, ALA14D, ALA30C, ALA30D, ALA35C, ALA35D, ALA48C, ALA48D, ALA56C, ALA56D, ARG160C, ARG160D, ARG242C, ARG242D, ASN37C, ASN37D, ASP33C, ASP33D, ASP42C, ASP42D, GLU47C, GLU47D, GLU49C, GLU49D, GLU53C, GLU53D, GLY11C, GLY11D, GLY159C, GLY159D, GLY161C, GLY161D, GLY165C, GLY165D, GLY240C, GLY240D, GLY39C, GLY39D, GLY8C, GLY8D, ILE13C, ILE13D, LEU32C, LEU32D, LEU40C, LEU40D, LEU9C, LEU9D, LYS162C, LYS162D, LYS166C, LYS166D, LYS169C, LYS169D, PHE44C, PHE44D, PHE45C, PHE45D, PHE50C, PHE50D, PHE51C, PHE51D, PHE57C, PHE57D, PRO15C, PRO15D, PRO229C, PRO229D, PRO34C, PRO34D, PRO46C, PRO46D, PRO79D, SER167C, SER167D, SER31C, SER31D, SER43C, SER43D, THR36C, THR36D, THR52C, THR52D, TRP163C, TRP163D, TRP168C, TRP168D, TYR12C, TYR12D, TYR164C, TYR164D, TYR60C, TYR60D, VAL29C, VAL29D, VAL38C, VAL38D, VAL41C, VAL41D