3OA2

crystal structure of the wlba (wbpb) dehydrogenase from pseudomonas aeruginosa in complex with nad at 1.5 angstrom resolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 92
  • Norm. En. per Res.: -4.8336
• 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	-57.1017	-140.6633	-230.623	-428.388	93	19	3	8410	9	34	35
A-C	-88.6198	-24.5904	-233.651	-346.8613	99	11	0	8728	0	32	11
A-D	0.0	-18.4165	-30.0267	-48.4432	24	4	0	1322	0	8	12
B-C	-17.8895	-18.0011	-28.8232	-64.7138	25	3	0	1274	0	8	13
B-D	-78.2912	-34.9582	-226.415	-339.6644	99	13	0	8591	0	33	12
C-D	-62.5914	-147.4385	-234.664	-444.6939	92	15	3	8122	10	33	35

Interface residues

• A-B: ALA115A, ALA115B, ALA61A, ALA61B, ALA89A, ALA89B, ALA90A, ALA90B, ARG119A, ARG119B, ARG176A, ARG66A, ARG66B, ARG93A, ARG93B, ASN63A, ASN63B, ASN81A, ASN81B, ASP112A, ASP112B, ASP59A, ASP59B, GLN113A, GLN113B, GLU118A, GLU118B, GLU120A, GLU120B, GLU53A, GLU53B, GLU55A, GLU55B, GLY91A, GLY91B, HIS60A, HIS60B, HIS84A, HIS84B, HIS87A, HIS87B, ILE117A, ILE117B, ILE34A, ILE34B, ILE7A, ILE7B, ILE88A, ILE88B, LEU114A, LEU114B, LEU58A, LEU58B, LEU64A, LEU64B, LEU83A, LEU83B, LEU94A, LEU94B, LYS177A, LYS177B, LYS65A, LYS65B, MET110A, MET110B, PHE179A, PHE179B, PHE54A, PHE54B, PHE56A, PHE56B, PHE57A, PHE57B, PRO80A, PRO80B, PRO86A, PRO86B, SER62A, SER62B, SER79A, SER79B, THR121A, THR121B, THR52A, THR52B, TYR32A, TYR32B, TYR82A, TYR82B, TYR85A, TYR85B, VAL116A, VAL116B
• A-C: ALA10A, ALA10C, ALA14A, ALA232A, ALA31A, ALA31C, ARG163A, ARG163C, ASN165A, ASN165C, ASN233A, ASN35A, ASN35C, ASP174A, ASP174C, ASP33A, ASP33C, ASP36A, ASP36C, ASP42A, ASP42C, GLN47A, GLN47C, GLU49A, GLU49C, GLU53A, GLU53C, GLY11A, GLY11C, GLY164A, GLY164C, GLY173A, GLY173C, GLY241A, GLY39A, GLY39C, GLY8A, HIS60A, HIS60C, ILE13A, ILE13C, ILE34A, ILE34C, ILE40A, ILE40C, ILE41A, ILE41C, LEU168A, LEU168C, LYS169A, LYS169C, LYS172A, LYS172C, LYS177A, LYS177C, PHE50A, PHE50C, PHE51A, PHE51C, PHE56A, PHE56C, PHE57A, PHE57C, PRO244A, PRO244C, PRO46A, PRO46C, PRO80A, PRO80C, SER162A, SER162C, SER170A, SER170C, SER30A, SER30C, SER37A, SER37C, SER43A, SER43C, SER45A, SER45C, SER48A, SER48C, THR161A, THR52A, THR52C, TRP166A, TRP166C, TRP171A, TRP171C, TYR12A, TYR12C, TYR167A, TYR167C, VAL230A, VAL29A, VAL29C, VAL38A, VAL38C
• A-D: ARG176A, ARG176D, ASP174A, ASP174D, GLU210A, GLU210D, GLY173A, GLY173D, LEU168A, LEU168D, LYS169A, LYS169D, LYS172A, LYS172D, LYS177A, LYS177D, PRO175A, PRO175D, SER170A, SER170D, SER178A, SER178D, TRP171A, TRP171D
• B-C: ARG176B, ARG176C, ASP174B, ASP174C, GLU210B, GLU210C, GLY173B, GLY173C, LEU168B, LEU168C, LYS169B, LYS169C, LYS172B, LYS172C, LYS177B, LYS177C, PRO175B, PRO175C, SER170B, SER170C, SER178B, SER178C, TRP171B, TRP171C, TYR211C
• B-D: ALA10B, ALA10D, ALA14D, ALA232B, ALA232D, ALA31B, ALA31D, ARG163B, ARG163D, ASN165B, ASN165D, ASN233B, ASN35B, ASN35D, ASP174B, ASP174D, ASP33B, ASP33D, ASP36B, ASP36D, ASP42B, ASP42D, GLN47B, GLN47D, GLU49B, GLU49D, GLU53B, GLU53D, GLY11B, GLY11D, GLY164B, GLY164D, GLY173B, GLY173D, GLY241B, GLY39B, GLY39D, GLY8D, HIS60B, HIS60D, ILE13B, ILE13D, ILE34B, ILE34D, ILE40B, ILE40D, ILE41B, ILE41D, LEU168B, LEU168D, LYS169B, LYS169D, LYS172B, LYS172D, LYS177B, LYS177D, PHE50B, PHE50D, PHE51B, PHE51D, PHE56B, PHE56D, PHE57B, PHE57D, PRO244B, PRO244D, PRO46B, PRO46D, PRO80B, PRO80D, SER162B, SER162D, SER170B, SER170D, SER30B, SER30D, SER37B, SER37D, SER43B, SER43D, SER45B, SER45D, SER48B, SER48D, THR161B, THR161D, THR52B, THR52D, TRP166B, TRP166D, TRP171B, TRP171D, TYR12B, TYR12D, TYR167B, TYR167D, VAL29B, VAL38B, VAL38D
• C-D: ALA115C, ALA115D, ALA61C, ALA61D, ALA89C, ALA89D, ALA90C, ALA90D, ARG119C, ARG119D, ARG176D, ARG66C, ARG66D, ARG93C, ARG93D, ASN63C, ASN63D, ASN81C, ASN81D, ASP112C, ASP112D, ASP59C, ASP59D, GLN113C, GLN113D, GLU118C, GLU118D, GLU120C, GLU120D, GLU53C, GLU53D, GLU55C, GLU55D, GLY91D, HIS60C, HIS60D, HIS84C, HIS84D, HIS87C, HIS87D, ILE117C, ILE117D, ILE34C, ILE34D, ILE7C, ILE7D, ILE88C, ILE88D, LEU114C, LEU114D, LEU58C, LEU58D, LEU64C, LEU64D, LEU83C, LEU83D, LEU94C, LEU94D, LYS177C, LYS177D, LYS65C, LYS65D, MET110C, MET110D, PHE179C, PHE179D, PHE54C, PHE54D, PHE56C, PHE56D, PHE57C, PHE57D, PRO80C, PRO80D, PRO86C, PRO86D, SER62C, SER62D, SER79C, SER79D, THR121C, THR121D, THR52C, THR52D, TYR32C, TYR32D, TYR82C, TYR82D, TYR85C, TYR85D, VAL116C, VAL116D