3OZB

crystal structure of 5'-methylthioinosine phosphorylase from psedomonas aeruginosa in complex with hypoxanthine

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 99
  • Norm. En. per Res.: -3.4794
• Hub Node: A(5)

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	-56.0499	11.691	-270.725	-315.0839	95	17	5	11450	2	40	35
A-C	-57.7518	-4.0614	-282.643	-344.4562	99	18	5	12007	2	40	35
A-D	0.0	-5.1357	-19.8301	-24.9657	21	2	0	829	0	6	4
A-E	-20.5982	-28.0415	-80.0687	-128.7084	63	3	0	3356	4	17	38
A-F	0.0	0.0	-0.0222	-0.0222	2	0	0	12	0	2	3
B-C	-61.2859	7.7353	-263.458	-317.0085	92	17	5	11115	1	38	31
B-D	-20.6982	-28.5903	-83.3195	-132.608	62	3	0	3361	4	19	38
B-E	0.0	0.0	-0.1185	-0.1185	2	0	0	27	0	2	3
B-F	0.0	-11.3264	-22.8654	-34.1918	21	0	0	831	1	6	4
C-D	0.0	0.0	-0.0137	-0.0137	2	0	0	9	0	3	3
C-E	0.0	-9.2145	-20.7771	-29.9916	20	0	0	836	1	6	4
C-F	-23.9404	-27.7743	-82.3907	-134.1054	62	2	0	3308	4	20	40
D-E	-47.505	10.8422	-261.818	-298.4808	93	18	5	11370	2	37	32
D-F	-46.9392	17.9344	-272.449	-301.4538	96	16	5	11595	2	39	34
E-F	-38.462	15.9981	-260.196	-282.6598	94	13	5	10968	2	38	33

Interface residues

• A-B: ALA132B, ALA184A, ALA187A, ALA205B, ALA206B, ALA225A, ALA226A, ALA230A, ARG126A, ARG126B, ARG179A, ARG188A, ARG188B, ARG191A, ARG191B, ARG209B, ARG81B, ASN194B, ASN223A, ASP121B, ASP134B, ASP142B, ASP192A, ASP192B, CYS174B, GLN118B, GLN176A, GLN176B, GLN77A, GLU127B, GLU136B, GLU181A, GLU185A, GLU190B, GLU210B, GLY125A, GLY125B, GLY133B, GLY170B, GLY177A, GLY193B, GLY227A, GLY231A, HIS117B, HIS128B, HIS137B, HIS140B, HIS145B, HIS67A, HIS69A, HIS76A, ILE120B, ILE135B, ILE141B, ILE186A, ILE232A, ILE233A, ILE238A, LEU119B, LEU180A, LEU189A, LEU189B, LEU207B, LYS228A, MET199A, MET202B, MET235A, PHE131B, PHE143B, PHE73A, PRO146B, PRO178A, PRO203B, PRO74A, PRO75A, SER124A, SER124B, SER144B, SER229A, THR123A, THR123B, THR129B, THR139B, THR182A, THR200A, THR234A, TYR122A, TYR122B, TYR130B, TYR147B, TYR172B, VAL138B, VAL171B, VAL183A, VAL78A
• A-C: ALA100C, ALA132A, ALA173A, ALA184C, ALA187C, ALA205A, ALA206A, ALA225C, ALA226C, ALA230C, ARG126A, ARG126C, ARG179C, ARG188A, ARG188C, ARG191A, ARG191C, ARG209A, ARG72C, ARG81A, ASN194A, ASN223C, ASP121A, ASP134A, ASP142A, ASP192A, ASP192C, CYS174A, GLN118A, GLN176A, GLN176C, GLN77C, GLU127A, GLU136A, GLU181C, GLU185C, GLU190A, GLU210A, GLU239C, GLY125A, GLY125C, GLY133A, GLY170A, GLY177C, GLY193A, GLY227C, GLY231C, HIS117A, HIS128A, HIS137A, HIS140A, HIS145A, HIS67C, HIS76C, ILE120A, ILE135A, ILE141A, ILE186C, ILE232C, ILE233C, ILE238C, LEU119A, LEU180C, LEU189A, LEU189C, LEU207A, LEU242C, LYS228C, MET199C, MET202A, MET235C, PHE131A, PHE143A, PHE73C, PRO146A, PRO178C, PRO203A, PRO224C, PRO74C, PRO75C, SER124A, SER124C, SER144A, SER229C, THR123A, THR123C, THR129A, THR139A, THR182C, THR200C, THR234C, TYR122A, TYR122C, TYR130A, TYR172A, VAL138A, VAL171A, VAL183C, VAL78C
• A-D: ALA187A, ALA187D, ARG188A, ARG188D, ARG191A, ARG191D, ASP192A, ASP192D, GLU190A, GLU190D, GLY193A, GLY193D, ILE104A, ILE104D, ILE186A, ILE186D, LEU189A, LEU189D, LYS228A, LYS228D, VAL183A
• A-E: ALA106A, ALA106E, ALA107A, ALA107E, ALA165A, ALA165E, ARG152A, ARG152E, ARG160A, ARG160E, ARG191A, ARG191E, ASN194A, ASN194E, ASP192A, ASP192E, ASP195A, ASP195E, CYS114A, CYS114E, GLN118A, GLN118E, GLU190A, GLU190E, GLY109A, GLY109E, GLY163A, GLY163E, GLY170A, GLY170E, GLY193A, GLY193E, HIS105A, HIS105E, HIS112A, HIS112E, HIS117A, HIS117E, HIS166A, HIS166E, HIS169A, HIS169E, ILE156E, ILE196A, ILE196E, LEU164A, LEU164E, LYS228A, LYS228E, MET108A, MET108E, PRO116A, PRO116E, SER167A, SER167E, SER168A, SER168E, THR110A, THR110E, VAL115A, VAL115E, VAL171A, VAL171E
• A-F: ARG191A, ARG191F
• B-C: ALA132C, ALA184B, ALA187B, ALA205C, ALA206C, ALA225B, ALA226B, ALA230B, ARG126B, ARG126C, ARG179B, ARG188B, ARG188C, ARG191B, ARG191C, ARG209C, ARG81C, ASN194C, ASN223B, ASP121C, ASP134C, ASP142C, ASP192B, ASP192C, CYS174C, GLN118C, GLN176B, GLN77B, GLU127C, GLU136C, GLU181B, GLU185B, GLU190C, GLU210C, GLY125B, GLY125C, GLY133C, GLY170C, GLY177B, GLY193C, GLY227B, GLY231B, HIS117C, HIS128C, HIS137C, HIS140C, HIS145C, HIS67B, HIS76B, ILE120C, ILE135C, ILE141C, ILE186B, ILE232B, ILE233B, ILE238B, LEU119C, LEU180B, LEU189B, LEU189C, LEU207C, LYS228B, MET199B, MET202C, MET235B, PHE131C, PHE143C, PRO146C, PRO178B, PRO203C, PRO74B, PRO75B, SER124B, SER124C, SER144C, SER229B, THR123B, THR123C, THR129C, THR139C, THR182B, THR200B, THR234B, TYR122B, TYR122C, TYR130C, TYR147C, TYR172C, VAL138C, VAL171C, VAL183B, VAL78B
• B-D: ALA106B, ALA106D, ALA107B, ALA107D, ALA165B, ALA165D, ARG152B, ARG152D, ARG160B, ARG160D, ARG191B, ARG191D, ASN194B, ASN194D, ASP192B, ASP192D, ASP195B, ASP195D, CYS114B, CYS114D, GLN118B, GLN118D, GLU190B, GLU190D, GLY109B, GLY109D, GLY163B, GLY163D, GLY170B, GLY170D, GLY193B, GLY193D, HIS105B, HIS105D, HIS112B, HIS112D, HIS117B, HIS117D, HIS166B, HIS166D, HIS169B, HIS169D, ILE156D, ILE196B, ILE196D, LEU164B, LEU164D, LYS228B, LYS228D, MET108B, MET108D, PRO116B, PRO116D, SER167B, SER167D, SER168B, SER168D, THR110D, VAL115B, VAL115D, VAL171B, VAL171D
• B-E: ARG191B, ARG191E
• B-F: ALA187B, ALA187F, ARG188B, ARG188F, ARG191B, ARG191F, ASN194B, ASP192B, ASP192F, GLU190B, GLU190F, GLY193B, GLY193F, ILE104B, ILE104F, ILE186B, ILE186F, LEU189B, LEU189F, LYS228B, LYS228F
• C-D: ARG191C, ARG191D
• C-E: ALA187C, ALA187E, ARG188C, ARG188E, ARG191C, ARG191E, ASP192C, ASP192E, GLU190C, GLU190E, GLY193C, GLY193E, ILE104C, ILE104E, ILE186C, ILE186E, LEU189C, LEU189E, LYS228C, LYS228E
• C-F: ALA106C, ALA106F, ALA107C, ALA107F, ALA165C, ALA165F, ARG152C, ARG152F, ARG160C, ARG160F, ARG191C, ARG191F, ASN194C, ASN194F, ASP192C, ASP192F, ASP195C, ASP195F, CYS114C, CYS114F, GLN118C, GLN118F, GLU190C, GLU190F, GLY109C, GLY109F, GLY163C, GLY163F, GLY170C, GLY170F, GLY193C, GLY193F, HIS105C, HIS105F, HIS112C, HIS112F, HIS117C, HIS117F, HIS166C, HIS166F, HIS169C, HIS169F, ILE196C, ILE196F, LEU164C, LEU164F, LYS228C, LYS228F, MET108C, MET108F, PRO116C, PRO116F, SER167C, SER167F, SER168C, SER168F, THR110C, THR110F, VAL115C, VAL115F, VAL171C, VAL171F
• D-E: ALA132E, ALA184D, ALA187D, ALA205E, ALA206E, ALA225D, ALA226D, ALA230D, ARG126D, ARG126E, ARG179D, ARG188D, ARG188E, ARG191D, ARG191E, ARG209E, ARG81E, ASN194E, ASN223D, ASP121E, ASP134E, ASP142E, ASP192D, ASP192E, CYS174E, GLN118E, GLN176D, GLN77D, GLU127E, GLU136E, GLU181D, GLU185D, GLU190E, GLU210E, GLU239D, GLY125D, GLY125E, GLY133E, GLY170E, GLY177D, GLY193E, GLY227D, GLY231D, HIS117E, HIS128E, HIS137E, HIS140E, HIS145E, HIS67D, HIS76D, ILE120E, ILE135E, ILE141E, ILE186D, ILE232D, ILE233D, ILE238D, LEU119E, LEU180D, LEU189D, LEU189E, LEU207E, LYS228D, MET199D, MET202E, MET235D, PHE131E, PHE143E, PHE73D, PRO146E, PRO178D, PRO203E, PRO74D, PRO75D, SER124D, SER124E, SER144E, SER229D, THR123D, THR123E, THR129E, THR139E, THR182D, THR200D, THR234D, TYR122D, TYR122E, TYR130E, TYR147E, TYR172E, VAL138E, VAL171E, VAL183D
• D-F: ALA132D, ALA173D, ALA184F, ALA187F, ALA205D, ALA206D, ALA225F, ALA226F, ALA230F, ARG126D, ARG126F, ARG179F, ARG188D, ARG188F, ARG191D, ARG191F, ARG209D, ARG81D, ASN194D, ASN223F, ASP121D, ASP134D, ASP142D, ASP192D, ASP192F, CYS174D, GLN118D, GLN176F, GLN77F, GLU127D, GLU136D, GLU181F, GLU185F, GLU190D, GLU210D, GLU237F, GLY125D, GLY125F, GLY133D, GLY170D, GLY177F, GLY193D, GLY227F, GLY231F, GLY68F, HIS117D, HIS128D, HIS137D, HIS140D, HIS145D, HIS67F, HIS76F, ILE120D, ILE135D, ILE141D, ILE186F, ILE232F, ILE233F, ILE238F, LEU119D, LEU180F, LEU189D, LEU189F, LEU207D, LYS228F, MET199F, MET202D, MET235F, PHE131D, PHE143D, PHE73F, PRO146D, PRO178F, PRO203D, PRO74F, PRO75F, SER124D, SER124F, SER144D, SER229F, THR123D, THR123F, THR129D, THR139D, THR182F, THR200F, THR234F, TYR122D, TYR122F, TYR130D, TYR147D, TYR172D, VAL138D, VAL171D, VAL183F, VAL78F
• E-F: ALA132F, ALA184E, ALA187E, ALA205F, ALA206F, ALA225E, ALA226E, ALA230E, ARG126E, ARG126F, ARG179E, ARG188E, ARG188F, ARG191E, ARG191F, ARG209F, ARG81F, ASN194F, ASN223E, ASP121F, ASP134F, ASP142F, ASP192E, ASP192F, CYS174F, GLN118F, GLN176E, GLN77E, GLU127F, GLU181E, GLU185E, GLU190F, GLU210F, GLU237E, GLU239E, GLY125E, GLY125F, GLY133F, GLY170F, GLY177E, GLY193F, GLY227E, GLY231E, HIS117F, HIS128F, HIS137F, HIS140F, HIS145F, HIS67E, HIS76E, ILE120F, ILE135F, ILE141F, ILE186E, ILE232E, ILE233E, ILE238E, LEU119F, LEU180E, LEU189E, LEU189F, LEU207F, LYS228E, MET199E, MET202F, MET235E, PHE131F, PHE143F, PRO146F, PRO178E, PRO203F, PRO224E, PRO74E, PRO75E, SER124E, SER124F, SER144F, SER229E, THR123E, THR123F, THR129F, THR139F, THR182E, THR200E, THR234E, TYR122E, TYR122F, TYR130F, TYR147F, TYR172F, VAL138F, VAL171F, VAL183E, VAL78E