3QU4

crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13ala mutant

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 60
  • Norm. En. per Res.: -4.7474
• 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	-12.7427	1.5213	-69.9589	-81.1803	49	1	0	3405	0	9	10
A-C	-13.3049	38.7395	-143.639	-118.2044	70	3	0	6648	0	36	34
A-F	0.0	-9.9392	-77.5324	-87.4716	50	0	1	3684	2	25	18
B-D	-30.229	-78.8794	-175.737	-284.8454	60	7	0	5074	6	18	19
B-G	0.0	0.0	-0.0206	-0.0206	5	0	0	12	0	3	1
B-H	-29.9024	-7.9738	-89.0343	-126.9105	49	5	1	3680	1	25	17
C-D	-6.5419	3.9377	-43.6314	-46.2356	44	2	0	2289	0	20	17
C-E	0.0	1.0053	-70.2245	-69.2192	45	3	0	2987	0	8	6
D-G	-5.2613	7.5105	-21.6017	-19.3525	22	0	0	990	2	12	14
E-G	-5.6965	8.9259	-42.5216	-39.2923	43	0	0	2280	0	20	18
E-H	-4.7537	-11.0782	-57.8731	-73.705	45	3	0	2927	0	20	17
G-H	-34.9183	-82.0691	-170.41	-287.3973	63	5	0	5046	7	18	19

Interface residues

• A-B: ALA189A, ALA205A, ASN191A, ASP196A, ASP202A, ASP206A, ASP217A, ASP37B, GLN198A, GLN29B, GLU62B, GLU70B, GLU71B, GLU73B, GLU78B, GLY197A, GLY35B, HIS34B, HIS77B, ILE188A, ILE222A, ILE75B, ILE81B, LEU195A, LEU201A, LEU207A, LEU208A, LEU215A, LEU36B, LEU63B, LEU82B, LYS32B, LYS65B, LYS79B, MET223A, MET31B, PHE186A, PHE209A, PHE59B, PRO194A, PRO210A, SER218A, SER74B, SER80B, THR214A, THR221A, THR33B, VAL199A, VAL30B
• A-C: ALA179C, ALA52A, ALA52C, ALA67A, ALA67C, ARG49A, ARG49C, ARG61A, ARG61C, ASN149A, ASN149C, ASN56A, ASN56C, GLN60A, GLN60C, GLU151A, GLU151C, GLU178A, GLU178C, GLU62A, GLU62C, GLU66A, GLU66C, GLU71A, GLU71C, GLY146A, GLY146C, GLY51A, GLY64A, GLY64C, HIS46A, HIS46C, ILE55A, ILE55C, ILE57A, ILE57C, ILE72A, ILE72C, LEU175A, LEU175C, LEU36A, LEU36C, LEU63A, LEU63C, LYS144A, LYS144C, LYS147A, LYS147C, LYS182A, LYS182C, LYS65A, LYS65C, PHE59A, PHE59C, PRO148A, PRO148C, PRO150A, PRO150C, SER53A, SER53C, THR50A, THR50C, THR54A, THR54C, THR68A, THR68C, TYR145A, TYR145C, VAL58A, VAL58C
• A-F: ALA140A, ALA140F, ALA52F, ASP142A, ASP142F, GLN117A, GLN117F, GLN69F, GLU122A, GLU135A, GLU135F, GLU151A, GLU151F, GLU73F, GLY116A, GLY116F, GLY160F, GLY161A, GLY161F, HIS133A, ILE72F, LEU118A, LEU118F, LEU120A, LEU121A, LEU136A, LEU157F, LEU162A, LYS134A, LYS134F, LYS144A, LYS144F, LYS158A, LYS158F, LYS159A, LYS159F, MET137A, MET137F, MET155A, MET155F, PHE141A, PHE141F, SER119A, THR139A, THR139F, TYR145A, TYR145F, VAL138F, VAL143A, VAL143F
• B-D: ALA89B, ALA89D, ARG123B, ARG123D, ARG91B, ARG91D, ASN127B, ASN127D, ASN18B, ASN18D, ASN84B, ASN84D, GLN100B, GLN100D, GLN117B, GLN117D, GLU122B, GLU122D, GLU125B, GLU125D, GLU88B, GLU88D, GLU90B, GLU90D, GLU97B, GLU97D, GLY130B, GLY130D, HIS126B, HIS126D, LEU118D, LEU124B, LEU124D, LEU16D, MET131B, MET131D, MET92B, MET92D, PHE128B, PHE128D, PHE17B, PHE17D, PHE83B, PHE83D, PRO129B, PRO129D, PRO87B, PRO87D, PRO93B, PRO93D, SER119B, SER119D, SER85B, SER85D, TRP96B, TRP96D, TYR22B, TYR22D, TYR86B, TYR86D
• B-G: GLU122G, GLU135B, HIS133B, LEU118G, SER119G
• B-H: ALA140B, ALA140H, ALA52B, ASP142B, ASP142H, GLN117B, GLN117H, GLN69B, GLU122H, GLU135B, GLU135H, GLU151B, GLU151H, GLU73B, GLY116B, GLY116H, GLY160B, GLY161B, GLY161H, HIS133H, ILE72B, LEU118B, LEU118H, LEU120H, LEU121H, LEU136H, LEU157B, LYS134B, LYS134H, LYS144B, LYS144H, LYS158B, LYS158H, LYS159B, LYS159H, MET137B, MET137H, MET155B, MET155H, PHE141B, PHE141H, SER119H, THR139B, THR139H, TYR145B, VAL138B, VAL138H, VAL143B, VAL143H
• C-D: ALA26C, ALA7D, ARG40C, ASN18C, GLN29C, GLU105D, GLU135D, GLU166D, GLU25C, GLU41C, GLY106D, GLY160D, GLY161D, GLY193C, HIS133D, HIS28C, LEU107D, LEU136D, LEU157D, LEU162D, LEU195C, LEU5D, LEU82C, LYS103D, LYS134D, LYS158D, LYS159D, LYS163D, LYS32C, LYS6D, MET110D, PRO109D, PRO194C, PRO21C, PRO87C, SER24C, SER39C, SER85C, THR108D, THR33C, TYR22C, TYR44C, TYR86C, VAL102D
• C-E: ALA189C, ALA205C, ARG2C, ARG2E, ASP196C, ASP206C, ASP217C, ASP217E, ASP220C, ASP220E, CYS216E, GLN198C, GLN213E, GLY197C, HIS0E, ILE188C, ILE222C, ILE222E, LEU200C, LEU201C, LEU207C, LEU208C, LEU215C, LEU215E, LEU224C, LYS101E, LYS3E, MET1C, MET1E, MET223C, MET223E, PHE186C, PHE209C, PHE209E, PRO210C, SER-1E, SER211C, SER218C, SER218E, THR214C, THR214E, THR221C, THR221E, TRP219C, TRP219E
• D-G: ALA67G, GLN69D, GLN69G, GLU66G, GLU70D, GLU70G, GLU71D, GLU71G, GLU73D, GLU73G, GLU78D, HIS77D, ILE72D, ILE75D, ILE81D, LYS65G, PHE59G, SER74D, SER74G, THR68D, THR68G, TYR76D
• E-G: ALA26G, ALA7E, ARG40G, ASN18G, GLN29G, GLU105E, GLU135E, GLU166E, GLU25G, GLU41G, GLY106E, GLY160E, GLY161E, GLY193G, HIS133E, HIS28G, LEU107E, LEU136E, LEU157E, LEU162E, LEU195G, LEU5E, LEU82G, LYS103E, LYS134E, LYS158E, LYS159E, LYS163E, LYS32G, LYS6E, MET110E, PRO109E, PRO194G, PRO21G, PRO87G, SER24G, SER39G, SER85G, THR108E, THR33G, TYR22G, TYR44G, TYR86G
• E-H: ALA164E, ALA179E, ALA183E, ALA203E, ARG2H, ASN149E, ASP165E, ASP217H, ASP220H, CYS216H, GLN100H, GLN213H, GLU151E, GLU166E, GLU178E, GLU97H, GLY130H, GLY180E, GLY184E, GLY204E, GLY94H, HIS181E, ILE185E, ILE222H, LEU154E, LEU157E, LEU162E, LEU215H, LYS101H, LYS103H, LYS158E, LYS163E, LYS182E, LYS4E, MET131H, PHE209H, PRO129H, PRO148E, PRO150E, SER104H, SER218H, THR214H, THR221H, TRP219H, TRP96H
• G-H: ALA89G, ALA89H, ARG123G, ARG123H, ARG91G, ARG91H, ASN127G, ASN127H, ASN18G, ASN18H, ASN84G, ASN84H, GLN100G, GLN100H, GLN117G, GLN117H, GLU122G, GLU122H, GLU125G, GLU125H, GLU88G, GLU88H, GLU90G, GLU90H, GLU97G, GLU97H, GLY130G, GLY130H, HIS126G, HIS126H, ILE81G, LEU118G, LEU118H, LEU124G, LEU124H, LEU16G, LEU99H, MET131G, MET131H, MET92G, MET92H, PHE128G, PHE128H, PHE17G, PHE17H, PHE83G, PHE83H, PRO129G, PRO129H, PRO87G, PRO87H, PRO93G, PRO93H, SER119G, SER119H, SER85G, SER85H, TRP96G, TRP96H, TYR22G, TYR22H, TYR86G, TYR86H