2YB0

the crystal structure of leishmania major dutpase in complex deoxyuridine

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 167
  • Norm. En. per Res.: -2.988
• 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	-38.0156	-8.474	-452.503	-498.9926	167	11	3	18146	2	38	40
A-D	-41.0681	-7.2276	-197.447	-245.7427	110	2	3	8608	0	17	16
A-E	0.0	0.0	-0.1932	-0.1932	9	0	0	44	0	3	5
B-D	0.0	0.0	-2.2844	-2.2844	9	0	0	167	0	2	6
D-E	-26.4824	-8.4436	-434.216	-469.142	164	14	3	17737	2	38	41

Interface residues

• A-B: ALA101A, ALA101B, ALA102A, ALA102B, ALA117A, ALA138B, ALA140A, ALA140B, ALA149A, ALA149B, ALA151A, ALA151B, ALA42A, ALA42B, ALA44A, ALA44B, ALA66A, ALA66B, ARG143A, ARG143B, ARG186A, ARG186B, ARG36A, ARG36B, ASN144A, ASN144B, ASN150A, ASN150B, ASN183A, ASN183B, ASN206A, ASN206B, ASN25A, ASN25B, ASN40A, ASN40B, ASN63A, ASN63B, ASN65A, ASN65B, ASP193A, ASP193B, ASP29A, ASP29B, ASP39A, ASP39B, ASP54A, ASP54B, ASP79A, ASP79B, GLN136A, GLN136B, GLN147A, GLN147B, GLN187A, GLN187B, GLN21A, GLN21B, GLU109A, GLU109B, GLU48A, GLU48B, GLU51A, GLU51B, GLY190A, GLY190B, GLY194A, GLY194B, ILE139A, ILE139B, ILE146A, ILE146B, ILE28A, ILE28B, ILE45A, ILE45B, LEU115A, LEU115B, LEU148A, LEU148B, LEU24A, LEU24B, LEU38A, LEU38B, LEU43A, LEU43B, LEU52A, LEU52B, LEU53A, LEU53B, LEU64A, LEU64B, LYS105A, LYS105B, LYS108A, LYS108B, LYS192A, LYS192B, LYS198A, LYS198B, LYS59A, LYS59B, LYS62A, LYS62B, MET111A, MET111B, MET47A, MET47B, PHE114A, PHE114B, PHE142A, PHE142B, PHE154A, PHE154B, PHE83A, PHE83B, PRO100A, PRO100B, PRO116A, PRO116B, SER103A, SER103B, SER195A, SER195B, SER37A, SER37B, SER49A, SER49B, SER55A, SER55B, SER86A, SER86B, THR112A, THR112B, THR113A, THR135A, THR135B, THR46A, THR46B, THR50A, THR50B, TRP32A, TRP32B, TRP41A, TRP41B, TRP58A, TRP58B, TRP60A, TRP60B, TRP61A, TRP61B, TYR152A, TYR152B, TYR191A, TYR191B, TYR196A, TYR196B, TYR56A, TYR56B, VAL110A, VAL110B, VAL197A, VAL197B, VAL199A, VAL199B, VAL35A, VAL35B
• A-D: ALA165A, ALA174D, ALA236A, ALA241A, ALA241D, ALA66A, ALA66D, ALA71A, ALA71D, ARG186A, ARG249A, ARG74A, ARG74D, ASN137D, ASN171D, ASN200A, ASN200D, ASN201A, ASN201D, ASN206A, ASN206D, ASN211A, ASN211D, ASN237A, ASN63A, ASN65A, ASN65D, ASN72A, ASN72D, ASP134D, ASP167A, ASP205A, ASP215D, ASP219D, ASP69A, ASP69D, CYS120D, CYS212A, CYS212D, GLN136D, GLN243A, GLN243D, GLU119D, GLU166A, GLU204A, GLU204D, GLU240A, GLU240D, GLY169A, GLY169D, GLY202A, GLY202D, HIS210A, HIS210D, ILE213D, ILE234D, ILE75D, LEU132D, LEU168A, LEU168D, LEU182A, LEU208A, LEU208D, LEU209D, LEU218D, LEU64A, LEU64D, LEU70A, LEU70D, LYS118D, LYS198A, LYS214A, LYS214D, PHE130D, PHE170A, PHE170D, PHE242A, PHE242D, PRO131A, PRO131D, PRO57A, PRO57D, PRO68A, PRO68D, SER195A, SER207A, SER207D, SER217D, SER233A, THR121D, THR133A, THR133D, THR135D, THR67A, THR67D, TYR175A, TYR175D, TYR191A, TYR196A, TYR239A, TYR56D, VAL197A, VAL199A, VAL203A, VAL203D, VAL216D, VAL221D, VAL238A, VAL73A, VAL73D
• A-E: ASP193E, GLU166A, GLY169A, GLY194E, LEU218A, PHE170A, SER195E, SER217A, VAL197E
• B-D: ASP167D, ASP193B, CYS120D, GLY194B, LYS192B, PHE130D, PRO131D, SER195B, THR121D
• D-E: ALA101E, ALA102D, ALA102E, ALA117D, ALA117E, ALA138D, ALA138E, ALA140D, ALA140E, ALA149D, ALA149E, ALA151D, ALA151E, ALA42D, ALA42E, ALA44D, ALA44E, ALA66D, ARG143D, ARG143E, ARG186D, ARG186E, ARG36D, ARG36E, ASN144D, ASN144E, ASN150D, ASN150E, ASN183D, ASN183E, ASN206E, ASN25D, ASN25E, ASN40D, ASN40E, ASN63D, ASN63E, ASN65D, ASN65E, ASP193D, ASP193E, ASP29D, ASP29E, ASP39D, ASP39E, ASP54D, ASP54E, ASP79D, ASP79E, GLN136D, GLN136E, GLN147D, GLN147E, GLN187D, GLN187E, GLN21D, GLN21E, GLU109D, GLU109E, GLU48D, GLU48E, GLU51D, GLU51E, GLY190D, GLY190E, GLY194D, GLY194E, ILE139D, ILE139E, ILE146D, ILE146E, ILE28D, ILE28E, ILE45D, ILE45E, LEU115D, LEU115E, LEU148D, LEU148E, LEU24D, LEU24E, LEU38D, LEU38E, LEU43D, LEU43E, LEU52D, LEU52E, LEU53D, LEU53E, LEU64D, LEU64E, LYS105E, LYS108D, LYS108E, LYS192D, LYS192E, LYS198D, LYS198E, LYS59D, LYS59E, LYS62D, LYS62E, MET111D, MET111E, MET47D, MET47E, PHE114D, PHE114E, PHE142D, PHE142E, PHE154D, PHE154E, PHE83D, PHE83E, PRO100D, PRO100E, PRO116D, PRO116E, SER103E, SER195E, SER37D, SER37E, SER49D, SER49E, SER55D, SER55E, SER86D, SER86E, THR112D, THR112E, THR113D, THR113E, THR135D, THR135E, THR46D, THR46E, THR50D, THR50E, TRP32D, TRP32E, TRP41D, TRP41E, TRP58D, TRP58E, TRP60D, TRP60E, TRP61D, TRP61E, TYR152D, TYR152E, TYR191D, TYR191E, TYR196D, TYR196E, TYR56D, TYR56E, VAL110D, VAL110E, VAL197D, VAL197E, VAL199D, VAL199E, VAL35D, VAL35E