3MLE

crystal structure of dethiobiotin synthetase (biod) from helicobacter pylori cocrystallized with atp

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 135
  • Norm. En. per Res.: -2.9147
• Hub Node: A(2)

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	-15.0291	-9.4768	-135.56	-160.0659	83	1	5	6367	2	20	23
A-C	-56.5732	12.4259	-318.274	-362.4214	137	12	19	14115	0	10	9
B-D	-64.9332	2.2535	-330.809	-393.4887	135	12	18	14550	4	10	9
C-E	-16.2184	-1.3926	-145.711	-163.3219	83	3	5	6100	2	18	22
E-F	-69.854	13.2278	-322.434	-379.0602	135	10	20	14246	3	10	8

Interface residues

• A-B: ALA17A, ALA17B, ALA21A, ALA21B, ALA26A, ALA26B, ALA44A, ALA44B, ARG18A, ARG18B, ARG59A, ARG59B, ARG63A, ARG63B, ASN175A, ASN179A, ASN179B, ASN25A, ASN25B, ASN46A, ASN46B, ASN58A, ASN58B, ASP57A, ASP57B, CYS16A, CYS16B, CYS24A, CYS24B, CYS27A, CYS27B, GLN206A, GLN206B, GLN22A, GLN22B, GLN56A, GLN56B, GLY178A, GLY178B, GLY28A, GLY28B, HIS47A, HIS47B, HIS52A, HIS52B, ILE45A, ILE45B, LEU176A, LEU19A, LEU19B, LEU209A, LEU209B, LEU20A, LEU20B, LEU33A, LEU33B, LEU53A, LEU53B, LEU55A, LEU55B, LEU60A, LEU60B, LEU61A, LEU61B, LYS177A, LYS177B, PHE205A, PHE205B, PHE54A, PHE54B, SER48A, SER48B, SER49A, SER49B, SER64A, THR14A, THR14B, THR15A, THR15B, THR31A, THR31B, TYR23A, TYR23B
• A-C: ALA118A, ALA118C, ALA182A, ALA182C, ALA6A, ALA6C, ALA80A, ALA80C, ALA84A, ALA84C, ARG197C, ASN10A, ASN10C, ASN130A, ASN130C, ASN149A, ASN149C, ASN154A, ASN154C, ASN159A, ASN159C, ASN8A, ASN8C, ASP155A, ASP155C, ASP160A, ASP160C, CYS122A, CYS122C, CYS156A, CYS156C, GLN86A, GLN86C, GLU128A, GLU128C, GLU129A, GLU129C, GLU192A, GLU192C, GLU87A, GLU87C, GLY119A, GLY119C, GLY120A, GLY120C, GLY151A, GLY151C, GLY40A, GLY40C, HIS147A, HIS147C, HIS166A, HIS166C, HIS184A, HIS184C, HIS76A, HIS76C, ILE125A, ILE125C, ILE153A, ILE153C, ILE186A, ILE186C, ILE191A, ILE191C, ILE83A, ILE83C, LEU121A, LEU121C, LEU127A, LEU127C, LEU132A, LEU132C, LEU144A, LEU144C, LEU150A, LEU150C, LEU152A, LEU152C, LEU157A, LEU157C, LEU158A, LEU158C, LEU162A, LEU162C, LEU163A, LEU163C, LEU188A, LEU188C, LEU193A, LEU193C, LEU82A, LEU82C, LYS13A, LYS13C, LYS164A, LYS164C, LYS77A, LYS77C, MET131A, MET131C, PHE161A, PHE161C, PHE194A, PHE194C, PRO124A, PRO124C, PRO189A, PRO189C, PRO81A, PRO81C, SER165A, SER165C, SER185A, SER185C, SER187A, SER187C, SER5A, SER5C, SER79A, SER79C, THR126A, THR126C, THR196A, THR196C, THR39A, THR39C, THR7A, THR7C, THR9A, THR9C, TYR190A, TYR190C, VAL123A, VAL123C, VAL78A, VAL78C
• B-D: ALA118B, ALA118D, ALA182B, ALA182D, ALA6B, ALA6D, ALA80B, ALA80D, ALA84B, ALA84D, ARG197B, ARG197D, ASN10B, ASN10D, ASN130B, ASN130D, ASN149B, ASN149D, ASN154B, ASN154D, ASN159B, ASN159D, ASN8B, ASN8D, ASP155B, ASP155D, ASP160B, ASP160D, CYS122B, CYS122D, CYS156B, CYS156D, GLN86B, GLN86D, GLU128B, GLU128D, GLU129B, GLU129D, GLU192B, GLU192D, GLU87B, GLU87D, GLY119B, GLY119D, GLY120B, GLY120D, GLY151B, GLY151D, GLY40B, GLY40D, HIS147B, HIS147D, HIS166B, HIS166D, HIS184B, HIS184D, HIS76D, ILE125B, ILE125D, ILE153B, ILE153D, ILE186B, ILE186D, ILE191B, ILE191D, ILE83B, ILE83D, LEU121B, LEU121D, LEU127B, LEU127D, LEU132B, LEU132D, LEU144B, LEU144D, LEU150B, LEU150D, LEU152B, LEU152D, LEU157B, LEU157D, LEU158B, LEU158D, LEU162B, LEU162D, LEU163B, LEU163D, LEU188B, LEU188D, LEU193B, LEU193D, LEU82B, LEU82D, LYS13B, LYS13D, LYS164B, LYS164D, LYS77B, LYS77D, MET131B, MET131D, PHE161B, PHE161D, PHE194B, PHE194D, PRO124B, PRO124D, PRO189B, PRO189D, PRO81B, PRO81D, SER165B, SER165D, SER185B, SER185D, SER187B, SER187D, SER5B, SER5D, SER79B, SER79D, THR126B, THR126D, THR39B, THR39D, THR7B, THR7D, THR9B, THR9D, TYR190B, TYR190D, VAL123B, VAL123D, VAL78B, VAL78D
• C-E: ALA17C, ALA17E, ALA21C, ALA21E, ALA26C, ALA26E, ALA44C, ALA44E, ARG18C, ARG18E, ARG59C, ARG59E, ARG63C, ARG63E, ASN179C, ASN179E, ASN25C, ASN25E, ASN46C, ASN46E, ASN58C, ASN58E, ASP43C, ASP57C, ASP57E, ASP62C, CYS16C, CYS16E, CYS24C, CYS24E, CYS27C, CYS27E, GLN206C, GLN206E, GLN22C, GLN22E, GLN56C, GLN56E, GLY178C, GLY178E, GLY28C, GLY28E, HIS47C, HIS47E, HIS52C, HIS52E, ILE45C, ILE45E, LEU19C, LEU19E, LEU209C, LEU209E, LEU20C, LEU20E, LEU33C, LEU33E, LEU53C, LEU53E, LEU55C, LEU55E, LEU60C, LEU60E, LEU61C, LEU61E, LYS177C, LYS177E, PHE205C, PHE205E, PHE54C, PHE54E, SER48C, SER48E, SER49E, SER64C, SER64E, THR14C, THR14E, THR15C, THR15E, THR31C, THR31E, TYR23C, TYR23E
• E-F: ALA118E, ALA118F, ALA182E, ALA182F, ALA6E, ALA6F, ALA80E, ALA80F, ALA84E, ALA84F, ARG197E, ARG197F, ASN10E, ASN10F, ASN130E, ASN130F, ASN149E, ASN149F, ASN154E, ASN154F, ASN159E, ASN159F, ASN8E, ASN8F, ASP155E, ASP155F, ASP160E, ASP160F, CYS122E, CYS122F, CYS156E, CYS156F, GLN86E, GLN86F, GLU128E, GLU128F, GLU129E, GLU129F, GLU192E, GLU192F, GLU87E, GLU87F, GLY119E, GLY119F, GLY120E, GLY120F, GLY151E, GLY151F, GLY40E, GLY40F, HIS147E, HIS147F, HIS166E, HIS166F, HIS184E, HIS184F, ILE125E, ILE125F, ILE153E, ILE153F, ILE186E, ILE186F, ILE191E, ILE191F, ILE83E, ILE83F, LEU121E, LEU121F, LEU127E, LEU127F, LEU132E, LEU132F, LEU144E, LEU144F, LEU150E, LEU150F, LEU152E, LEU152F, LEU157E, LEU157F, LEU158E, LEU158F, LEU162E, LEU162F, LEU163E, LEU163F, LEU188E, LEU188F, LEU193E, LEU193F, LEU82E, LEU82F, LYS13E, LYS13F, LYS164E, LYS164F, LYS77E, LYS77F, MET131E, MET131F, PHE161E, PHE161F, PHE194E, PHE194F, PRO124E, PRO124F, PRO189E, PRO189F, PRO81E, PRO81F, SER165E, SER165F, SER185E, SER185F, SER187E, SER187F, SER5E, SER5F, SER79E, SER79F, THR126E, THR126F, THR196E, THR39E, THR39F, THR7E, THR7F, THR9E, THR9F, TYR190E, TYR190F, VAL123E, VAL123F, VAL78E, VAL78F