3OCC

crystal structure of pnp with dadmeimmh from yersinia pseudotuberculosis

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 147
  • Norm. En. per Res.: -5.4692
• Hub Node: A(4)

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	-103.7561	-158.8871	-528.052	-790.6952	146	27	18	18281	11	64	54
A-C	0.0	5.1686	-13.5494	-8.3808	17	3	0	567	0	13	15
A-E	-4.7654	5.3591	-13.4503	-12.8567	16	4	0	572	0	13	15
A-F	-13.7283	52.6225	-432.955	-394.0607	161	6	8	19110	0	52	36
B-C	0.0	54.6206	-430.174	-375.5534	158	7	8	18781	0	52	38
B-D	0.0	5.3551	-13.089	-7.7339	16	4	0	568	0	13	15
B-F	0.0	5.2142	-12.7454	-7.5312	17	3	0	556	0	13	15
C-D	-106.3539	-163.4691	-534.143	-803.966	147	25	17	18218	12	64	54
C-E	0.0	5.0301	-13.0985	-8.0684	16	3	0	553	0	13	15
D-E	-14.242	55.7956	-438.049	-396.4954	162	6	8	19290	0	52	37
D-F	0.0	4.7392	-13.1061	-8.3669	17	3	0	560	0	13	15
E-F	-86.4621	-161.6372	-527.5	-775.5992	148	33	19	18422	12	64	54

Interface residues

• A-B: ALA110A, ALA110B, ALA127A, ALA127B, ALA128A, ALA128B, ALA130A, ALA130B, ALA138A, ALA138B, ALA157A, ALA184A, ALA184B, ALA190A, ALA190B, ALA191A, ALA191B, ALA197B, ALA239A, ARG118A, ARG118B, ARG120A, ARG120B, ARG136A, ARG136B, ARG150A, ARG150B, ASN117A, ASN117B, ASN137A, ASN137B, ASN153A, ASN153B, ASP113A, ASP113B, ASP123A, ASP123B, ASP125A, ASP125B, ASP131A, ASP131B, ASP140A, ASP140B, ASP158A, ASP158B, ASP164A, ASP164B, ASP169A, ASP169B, CYS111A, CYS111B, GLN166A, GLN166B, GLU133A, GLU133B, GLU172A, GLU172B, GLU192A, GLU192B, GLY107A, GLY107B, GLY109A, GLY109B, GLY152A, GLY152B, GLY175A, GLY175B, GLY188A, GLY188B, GLY194A, GLY194B, HIS124A, HIS124B, ILE106A, ILE106B, ILE129A, ILE129B, ILE176A, ILE176B, LEU154A, LEU154B, LEU177A, LEU177B, LEU198A, LEU198B, LYS115A, LYS115B, LYS122A, LYS122B, LYS143A, LYS143B, LYS173A, LYS173B, MET108A, MET108B, MET119A, MET119B, MET134A, MET134B, MET167A, MET167B, MET171A, MET171B, PHE121A, PHE121B, PHE132A, PHE132B, PHE155A, PHE155B, PHE168A, PHE168B, PHE193A, PHE193B, PRO163A, PRO163B, PRO165A, PRO165B, SER114A, SER114B, SER156A, SER156B, THR112A, THR112B, THR135A, THR135B, THR162A, THR162B, TYR126A, TYR126B, TYR174A, TYR174B, TYR187A, TYR187B, VAL116A, VAL116B, VAL139A, VAL139B, VAL149A, VAL149B, VAL151A, VAL151B, VAL170A, VAL170B, VAL189A, VAL189B, VAL95B
• A-C: ARG118A, ARG118C, ASP123A, ASP123C, ASP125A, HIS124A, LEU159C, LYS115C, LYS122A, LYS173A, MET119C, PHE121A, PRO163C, THR162C, TYR174A, VAL116C, VAL170A
• A-E: ARG118A, ARG118E, ASP123A, ASP123E, ASP125E, HIS124E, LEU159A, LYS115A, LYS122E, LYS173E, MET119A, PHE121E, PRO163A, THR162A, TYR174E, VAL116A
• A-F: ALA157A, ALA157F, ALA215A, ALA215F, ALA216A, ALA216F, ALA26A, ALA26F, ALA2F, ALA74A, ALA74F, ARG118A, ARG118F, ARG120A, ARG120F, ARG218A, ARG218F, ARG25A, ARG25F, ARG44A, ARG44F, ARG88A, ARG88F, ASN117A, ASN117F, ASN41A, ASN41F, ASN42A, ASN42F, ASN7A, ASN7F, ASP113A, ASP113F, ASP123A, ASP123F, ASP158A, ASP158F, ASP164A, ASP164F, ASP205A, ASP205F, ASP22A, ASP22F, ASP80A, ASP80F, CYS70A, CYS70F, GLN212A, GLN212F, GLN219A, GLN219F, GLU182A, GLU182F, GLU192A, GLU192F, GLU76A, GLU76F, GLY185A, GLY185F, GLY188A, GLY188F, GLY21A, GLY21F, GLY45A, GLY45F, GLY62A, GLY62F, GLY64A, GLY64F, GLY66A, GLY66F, GLY90A, GLY90F, HIS5A, HIS5F, HIS63A, HIS63F, ILE67A, ILE67F, ILE6A, ILE6F, ILE72A, ILE72F, LEU159A, LEU159F, LEU24A, LEU24F, LEU47A, LEU47F, LEU77A, LEU77F, LYS115A, LYS115F, LYS122A, LYS122F, LYS75A, LYS75F, MET119A, MET119F, MET167A, MET167F, MET181A, MET181F, MET46A, MET46F, MET65A, MET65F, PHE121A, PHE121F, PHE155A, PHE155F, PHE160A, PHE160F, PHE193A, PHE193F, PHE222A, PHE222F, PRO163A, PRO163F, PRO20A, PRO20F, PRO23A, PRO23F, PRO4A, PRO4F, PRO68A, PRO68F, SER114A, SER114F, SER156A, SER156F, SER204A, SER204F, SER69A, SER69F, SER71A, SER71F, SER91A, SER91F, THR112A, THR112F, THR162A, THR162F, THR213A, THR213F, THR214A, THR214F, THR3A, THR3F, THR79A, THR79F, TYR161A, TYR161F, TYR73A, TYR73F, VAL116A, VAL116F, VAL189A, VAL189F, VAL43A, VAL43F
• B-C: ALA157B, ALA157C, ALA215B, ALA215C, ALA216B, ALA216C, ALA26B, ALA26C, ALA74B, ALA74C, ARG118B, ARG118C, ARG120B, ARG120C, ARG218B, ARG218C, ARG25B, ARG25C, ARG44B, ARG44C, ARG88B, ARG88C, ASN117B, ASN117C, ASN41C, ASN42B, ASN42C, ASN7B, ASN7C, ASP113B, ASP113C, ASP123B, ASP123C, ASP158B, ASP158C, ASP164B, ASP164C, ASP205B, ASP205C, ASP22B, ASP22C, ASP80B, ASP80C, CYS70B, CYS70C, GLN212B, GLN212C, GLN219B, GLN219C, GLU182B, GLU182C, GLU192B, GLU192C, GLU76B, GLU76C, GLY185B, GLY185C, GLY188B, GLY188C, GLY21B, GLY21C, GLY45B, GLY45C, GLY62B, GLY62C, GLY64B, GLY64C, GLY66B, GLY66C, GLY90B, GLY90C, HIS5B, HIS5C, HIS63B, HIS63C, ILE67B, ILE67C, ILE6B, ILE6C, ILE72B, ILE72C, LEU159B, LEU159C, LEU24B, LEU24C, LEU47B, LEU47C, LEU77B, LEU77C, LYS115B, LYS115C, LYS122B, LYS122C, LYS75B, LYS75C, MET119B, MET119C, MET167B, MET167C, MET181B, MET181C, MET46B, MET46C, MET65B, MET65C, PHE121B, PHE121C, PHE155B, PHE155C, PHE160B, PHE160C, PHE193B, PHE193C, PHE222B, PHE222C, PRO163B, PRO163C, PRO20B, PRO20C, PRO23B, PRO23C, PRO4B, PRO4C, PRO68B, PRO68C, SER114B, SER114C, SER156B, SER156C, SER204B, SER204C, SER69B, SER69C, SER71B, SER71C, SER91B, SER91C, THR112B, THR112C, THR162B, THR162C, THR213B, THR213C, THR214B, THR214C, THR3B, THR79B, THR79C, TYR161B, TYR161C, TYR73B, TYR73C, VAL116B, VAL116C, VAL189B, VAL189C, VAL43B, VAL43C
• B-D: ARG118B, ARG118D, ASP123B, ASP123D, ASP125D, HIS124D, LEU159B, LYS115B, LYS122D, LYS173D, MET119B, PHE121D, PRO163B, TYR174D, VAL116B, VAL170D
• B-F: ARG118B, ARG118F, ASP123B, ASP123F, ASP125B, HIS124B, LEU159F, LYS115F, LYS122B, LYS173B, MET119F, PHE121B, PRO163F, THR162F, TYR174B, VAL116F, VAL170B
• C-D: ALA110C, ALA110D, ALA127C, ALA127D, ALA128C, ALA128D, ALA130C, ALA130D, ALA138C, ALA138D, ALA157C, ALA157D, ALA184C, ALA184D, ALA190C, ALA190D, ALA191C, ALA191D, ALA197C, ALA239C, ALA239D, ARG118C, ARG118D, ARG120C, ARG120D, ARG136C, ARG136D, ARG150C, ARG150D, ASN117C, ASN117D, ASN137C, ASN137D, ASN153C, ASN153D, ASP113C, ASP113D, ASP123C, ASP123D, ASP125C, ASP125D, ASP131C, ASP131D, ASP140C, ASP140D, ASP158C, ASP158D, ASP164C, ASP164D, ASP169C, ASP169D, CYS111C, CYS111D, GLN166C, GLN166D, GLU133C, GLU133D, GLU172C, GLU172D, GLU192C, GLU192D, GLY107C, GLY107D, GLY109C, GLY109D, GLY152C, GLY152D, GLY175C, GLY175D, GLY188C, GLY188D, GLY194C, GLY194D, HIS124C, HIS124D, ILE106C, ILE106D, ILE129C, ILE129D, ILE176C, ILE176D, LEU154C, LEU154D, LEU177C, LEU177D, LEU198C, LEU198D, LYS115C, LYS115D, LYS122C, LYS122D, LYS143C, LYS143D, LYS173C, LYS173D, MET108C, MET108D, MET119C, MET119D, MET134C, MET134D, MET167C, MET167D, MET171C, MET171D, PHE121C, PHE121D, PHE132C, PHE132D, PHE155C, PHE155D, PHE168C, PHE168D, PHE193C, PHE193D, PRO163C, PRO163D, PRO165C, PRO165D, SER114C, SER114D, SER156C, SER156D, THR112C, THR112D, THR135C, THR135D, THR162C, THR162D, TYR126C, TYR126D, TYR174C, TYR174D, TYR187C, TYR187D, VAL116C, VAL116D, VAL139C, VAL139D, VAL149C, VAL149D, VAL151C, VAL151D, VAL170C, VAL170D, VAL189C, VAL189D
• C-E: ARG118C, ARG118E, ASP123C, ASP123E, ASP125C, HIS124C, LEU159E, LYS115E, LYS122C, LYS173C, MET119E, PHE121C, PRO163E, TYR174C, VAL116E, VAL170C
• D-E: ALA157D, ALA157E, ALA215D, ALA215E, ALA216D, ALA216E, ALA26D, ALA26E, ALA2D, ALA2E, ALA74D, ALA74E, ARG118D, ARG118E, ARG120D, ARG120E, ARG218D, ARG218E, ARG25D, ARG25E, ARG44D, ARG44E, ARG88D, ARG88E, ASN117D, ASN117E, ASN41D, ASN41E, ASN42D, ASN42E, ASN7D, ASN7E, ASP113D, ASP113E, ASP123D, ASP123E, ASP158D, ASP158E, ASP164D, ASP164E, ASP205D, ASP205E, ASP22D, ASP22E, ASP80D, ASP80E, CYS70D, CYS70E, GLN212D, GLN212E, GLN219D, GLN219E, GLU182D, GLU182E, GLU192D, GLU192E, GLU76D, GLU76E, GLY185D, GLY185E, GLY188D, GLY188E, GLY21D, GLY21E, GLY45D, GLY45E, GLY62D, GLY62E, GLY64D, GLY64E, GLY66D, GLY66E, GLY90D, GLY90E, HIS5D, HIS5E, HIS63D, HIS63E, ILE67D, ILE67E, ILE6D, ILE6E, ILE72D, ILE72E, LEU159D, LEU159E, LEU24D, LEU24E, LEU47D, LEU47E, LEU77D, LEU77E, LYS115D, LYS115E, LYS122D, LYS122E, LYS75D, LYS75E, MET119D, MET119E, MET167D, MET167E, MET181D, MET181E, MET46D, MET46E, MET65D, MET65E, PHE121D, PHE121E, PHE155D, PHE155E, PHE160D, PHE160E, PHE193D, PHE193E, PHE222D, PHE222E, PRO163D, PRO163E, PRO20D, PRO20E, PRO23D, PRO23E, PRO4D, PRO4E, PRO68D, PRO68E, SER114D, SER114E, SER156D, SER156E, SER204D, SER204E, SER69D, SER69E, SER71D, SER71E, SER91D, SER91E, THR112D, THR112E, THR162D, THR162E, THR213D, THR213E, THR214D, THR214E, THR3D, THR3E, THR79D, THR79E, TYR161D, TYR161E, TYR73D, TYR73E, VAL116D, VAL116E, VAL189D, VAL189E, VAL43D, VAL43E
• D-F: ARG118D, ARG118F, ASP123D, ASP123F, ASP125F, HIS124F, LEU159D, LYS115D, LYS122F, LYS173F, MET119D, PHE121F, PRO163D, THR162D, TYR174F, VAL116D, VAL170F
• E-F: ALA110E, ALA110F, ALA127E, ALA127F, ALA128E, ALA128F, ALA130E, ALA130F, ALA138E, ALA138F, ALA157E, ALA157F, ALA184E, ALA184F, ALA190E, ALA190F, ALA191E, ALA191F, ALA197E, ALA197F, ALA239E, ALA239F, ARG118E, ARG118F, ARG120E, ARG120F, ARG136E, ARG136F, ARG150E, ARG150F, ASN117E, ASN117F, ASN137E, ASN137F, ASN153E, ASN153F, ASP113E, ASP113F, ASP123E, ASP123F, ASP125E, ASP125F, ASP131E, ASP131F, ASP140E, ASP140F, ASP158F, ASP164E, ASP164F, ASP169E, ASP169F, CYS111E, CYS111F, GLN166E, GLN166F, GLU133E, GLU133F, GLU172E, GLU172F, GLU192E, GLU192F, GLY107E, GLY107F, GLY109E, GLY109F, GLY152E, GLY152F, GLY175E, GLY175F, GLY188E, GLY188F, GLY194E, GLY194F, HIS124E, HIS124F, ILE106E, ILE106F, ILE129E, ILE129F, ILE176E, ILE176F, LEU154E, LEU154F, LEU177E, LEU177F, LEU198E, LEU198F, LYS115E, LYS115F, LYS122E, LYS122F, LYS143E, LYS143F, LYS173E, LYS173F, MET108E, MET108F, MET119E, MET119F, MET134E, MET134F, MET167E, MET167F, MET171E, MET171F, PHE121E, PHE121F, PHE132E, PHE132F, PHE155E, PHE155F, PHE168E, PHE168F, PHE193E, PHE193F, PRO163E, PRO163F, PRO165E, PRO165F, SER114E, SER114F, SER156E, SER156F, THR112E, THR112F, THR135E, THR135F, THR162E, THR162F, TYR126E, TYR126F, TYR174E, TYR174F, TYR187E, TYR187F, VAL116E, VAL116F, VAL139E, VAL139F, VAL149E, VAL149F, VAL151E, VAL151F, VAL170E, VAL170F, VAL179F, VAL189E, VAL189F