3LMU

crystal strucutre of dtd from plasmodium falciparum

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 152
  • Norm. En. per Res.: -4.8374
• 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	-142.7025	0.8369	-509.037	-650.9026	151	26	7	20020	0	35	45
A-C	0.0	0.0	-0.0947	-0.0947	2	0	0	13	0	3	2
A-E	0.0	0.0	-0.0114	-0.0114	2	0	0	12	0	2	2
A-F	0.0	0.0	-7.4002	-7.4002	12	0	0	656	0	4	5
B-C	0.0	5.5613	-3.2055	2.3558	17	0	0	318	0	8	4
B-F	0.0	0.0	-12.6305	-12.6305	17	0	0	550	0	14	12
C-D	-208.3704	4.3049	-531.226	-735.2915	152	34	7	21382	0	32	45
C-F	0.0	0.0	-0.2671	-0.2671	7	0	0	76	0	7	7
C-G	0.0	0.0	-0.0033	-0.0033	2	0	0	5	0	0	5
C-H	0.0	1.4618	-1.5441	-0.0824	14	0	0	204	0	16	20
D-H	0.0	0.0	-0.0027	-0.0027	3	0	0	3	0	9	3
E-F	-206.1815	-0.7215	-508.397	-715.3	149	37	6	19555	0	30	41
E-G	0.0	0.0	-0.2004	-0.2004	12	0	0	68	0	3	3
E-H	0.0	4.3198	-41.0685	-36.7487	30	9	0	1804	0	11	9
F-H	0.0	0.0	-7.4142	-7.4142	7	0	0	211	0	5	2
G-H	-144.7574	4.6455	-484.22	-624.3319	150	43	7	19644	0	32	44

Interface residues

• A-B: ALA11A, ALA11B, ARG16A, ARG16B, ARG2A, ARG2B, ARG57A, ARG57B, ARG63A, ARG63B, ARG7A, ARG7B, ASN139A, ASN139B, ASN142A, ASN142B, ASN147A, ASN147B, ASN61A, ASN61B, ASN66A, ASN66B, ASN75A, ASN75B, ASN94A, ASN94B, ASN99A, ASN99B, ASP102A, ASP102B, ASP144A, ASP144B, ASP148A, ASP148B, ASP156A, ASP156B, ASP159A, ASP159B, ASP68B, ASP73A, ASP73B, CYS59A, CYS59B, GLN6A, GLN6B, GLN88A, GLN88B, GLY10A, GLY10B, GLY135A, GLY135B, GLY149A, GLY149B, GLY93A, GLY93B, GLY98A, HIS158A, ILE12A, ILE12B, ILE143A, ILE143B, ILE153A, ILE153B, ILE155A, ILE155B, ILE38A, ILE38B, ILE56B, ILE5A, ILE5B, LEU13A, LEU13B, LEU27A, LEU27B, LEU41A, LEU41B, LEU60A, LEU60B, LEU62A, LEU62B, LEU64A, LEU64B, LEU91A, LEU91B, LYS100A, LYS100B, LYS136A, LYS136B, LYS58A, LYS58B, LYS70B, LYS74B, LYS77B, LYS96A, LYS96B, LYS97A, LYS9A, LYS9B, MET141A, MET141B, PHE103A, PHE103B, PHE40A, PHE40B, PHE89A, PHE89B, PHE92A, PHE92B, PRO101A, PRO101B, PRO150A, PRO150B, SER14A, SER14B, SER87A, SER87B, THR146A, THR146B, THR152A, THR152B, THR157A, THR71A, THR71B, THR90A, THR90B, THR95A, THR95B, TRP65A, TRP65B, TRP72A, TRP72B, TYR140A, TYR140B, TYR154A, TYR154B, TYR54A, TYR54B, VAL145A, VAL145B, VAL151A, VAL151B, VAL15A, VAL15B, VAL3A, VAL3B, VAL4A, VAL4B, VAL86A, VAL86B, VAL8A, VAL8B
• A-C: GLU28C, LYS96A
• A-E: LYS70A, THR146E
• A-F: ASN142F, ASN66A, ASN67A, ASP144F, GLU28F, GLU32F, ILE12F, ILE29F, LYS70A, SER14F, THR71A, TRP72A
• B-C: ASN110C, ASN117C, ASN139C, ASN46B, ASP159B, GLU111C, GLU28C, HIS158B, ILE30C, LEU113C, LYS136C, LYS45B, PHE137C, PRO109C, THR157B, THR48B, VAL15C
• B-F: ASN110B, ASN128F, ASN35F, ASN80F, ASP130F, GLU108B, GLU111B, GLU82F, HIS104B, ILE114B, LEU79F, LYS131F, LYS34F, LYS9F, PRO109B, TYR127F, TYR81F
• C-D: ALA11C, ALA11D, ARG2C, ARG2D, ARG57C, ARG57D, ARG63C, ARG63D, ARG7C, ARG7D, ASN139C, ASN139D, ASN142C, ASN142D, ASN147C, ASN147D, ASN61C, ASN61D, ASN66C, ASN66D, ASN75C, ASN75D, ASN94C, ASN94D, ASN99C, ASN99D, ASP102C, ASP102D, ASP144C, ASP144D, ASP148C, ASP148D, ASP156C, ASP156D, ASP159C, ASP159D, ASP73C, ASP73D, CYS59C, GLN6C, GLN6D, GLN88C, GLN88D, GLY10C, GLY10D, GLY135C, GLY135D, GLY149C, GLY149D, GLY93C, GLY93D, GLY98C, GLY98D, ILE12C, ILE12D, ILE143C, ILE143D, ILE153C, ILE153D, ILE155C, ILE155D, ILE38C, ILE38D, ILE56C, ILE5C, ILE5D, LEU13C, LEU13D, LEU27C, LEU27D, LEU41C, LEU41D, LEU60C, LEU60D, LEU62C, LEU62D, LEU64C, LEU64D, LEU91C, LEU91D, LYS100C, LYS100D, LYS136C, LYS136D, LYS58C, LYS58D, LYS70C, LYS70D, LYS74C, LYS74D, LYS77C, LYS77D, LYS96C, LYS96D, LYS97C, LYS97D, LYS9C, LYS9D, MET141C, MET141D, PHE103C, PHE103D, PHE40C, PHE40D, PHE89C, PHE89D, PHE92C, PHE92D, PRO101C, PRO101D, PRO150C, PRO150D, SER14C, SER14D, SER87C, SER87D, THR146C, THR146D, THR152C, THR152D, THR157C, THR157D, THR71C, THR71D, THR90C, THR90D, THR95C, THR95D, TRP65C, TRP65D, TRP72C, TRP72D, TYR140C, TYR140D, TYR154C, TYR154D, TYR54C, TYR54D, VAL145C, VAL145D, VAL151C, VAL151D, VAL15C, VAL15D, VAL3C, VAL3D, VAL4C, VAL4D, VAL86C, VAL86D, VAL8C, VAL8D
• C-F: ASN46C, ASN66F, HIS104C, LYS107C, LYS45C, LYS70F, THR71F
• C-G: ASN99G, LYS96C
• C-H: ARG63H, ASN46C, ASN80H, ASP159C, ASP73H, ASP78H, GLN126H, HIS104C, HIS158C, LEU79H, LYS125H, LYS45C, LYS77H, TYR127H
• D-H: GLU122H, LYS125H, LYS96D
• E-F: ALA11E, ALA11F, ARG2E, ARG2F, ARG57E, ARG57F, ARG63E, ARG63F, ARG7E, ARG7F, ASN139E, ASN139F, ASN142E, ASN142F, ASN147E, ASN147F, ASN61E, ASN61F, ASN66E, ASN66F, ASN75E, ASN75F, ASN94E, ASN94F, ASN99E, ASN99F, ASP102E, ASP102F, ASP144E, ASP144F, ASP148E, ASP148F, ASP156E, ASP156F, ASP159E, ASP159F, ASP73E, ASP73F, CYS59E, CYS59F, GLN6E, GLN6F, GLN88E, GLN88F, GLY10E, GLY10F, GLY135E, GLY135F, GLY149E, GLY149F, GLY93E, GLY93F, GLY98E, GLY98F, HIS158E, ILE12E, ILE12F, ILE143E, ILE143F, ILE153E, ILE153F, ILE155E, ILE155F, ILE38E, ILE38F, ILE56E, ILE56F, ILE5E, ILE5F, LEU13E, LEU13F, LEU27E, LEU41E, LEU41F, LEU60E, LEU60F, LEU62E, LEU62F, LEU64E, LEU64F, LEU91E, LEU91F, LYS100E, LYS100F, LYS136E, LYS136F, LYS58E, LYS58F, LYS74F, LYS77E, LYS96E, LYS96F, LYS97F, LYS9E, LYS9F, MET141E, MET141F, PHE103E, PHE103F, PHE40E, PHE40F, PHE89E, PHE89F, PHE92E, PHE92F, PRO101E, PRO101F, PRO150E, PRO150F, SER14E, SER14F, SER87E, SER87F, THR146E, THR146F, THR152E, THR152F, THR157E, THR157F, THR71E, THR71F, THR90E, THR90F, THR95E, THR95F, TRP65E, TRP65F, TRP72E, TRP72F, TYR140E, TYR140F, TYR154E, TYR154F, TYR54E, TYR54F, VAL145E, VAL145F, VAL151E, VAL151F, VAL15E, VAL15F, VAL3E, VAL3F, VAL4E, VAL4F, VAL86E, VAL86F, VAL8E, VAL8F
• E-G: ASN139G, ASN46E, GLU108E, GLU111E, GLY138G, HIS104E, HIS44E, LEU105E, LYS45E, PHE89G, PRO109G, TYR140G
• E-H: ALA106E, ALA112E, ASN110E, ASN66H, ASN67H, ASN69H, ASP102E, ASP68H, ASP73H, GLN88E, GLU108E, GLU111E, GLY138E, GLY93E, HIS104E, ILE43E, LEU105E, LEU91E, LYS107E, LYS70H, PHE103E, PHE137E, PHE89E, PHE92E, PRO101E, PRO109E, SER87E, THR71H, THR90E, TRP72H
• F-H: ASN66F, ASN67H, ASN69H, ASP68H, LYS70F, THR71F, TRP72F
• G-H: ALA11G, ALA11H, ARG2G, ARG2H, ARG57G, ARG57H, ARG63G, ARG63H, ARG7G, ARG7H, ASN139G, ASN139H, ASN142G, ASN142H, ASN147G, ASN147H, ASN61G, ASN61H, ASN66G, ASN75G, ASN75H, ASN94G, ASN94H, ASN99G, ASN99H, ASP102G, ASP102H, ASP144G, ASP144H, ASP148G, ASP148H, ASP156G, ASP156H, ASP159G, ASP159H, ASP73G, ASP73H, CYS59G, CYS59H, GLN6G, GLN6H, GLN88G, GLN88H, GLY10G, GLY10H, GLY135G, GLY135H, GLY138H, GLY149G, GLY149H, GLY93G, GLY93H, GLY98G, GLY98H, ILE12G, ILE12H, ILE143G, ILE143H, ILE153G, ILE153H, ILE155G, ILE155H, ILE38G, ILE38H, ILE55G, ILE55H, ILE56G, ILE56H, ILE5G, ILE5H, LEU13G, LEU13H, LEU27G, LEU27H, LEU41G, LEU41H, LEU60G, LEU60H, LEU62G, LEU62H, LEU64G, LEU64H, LEU91G, LEU91H, LYS100G, LYS100H, LYS136H, LYS58G, LYS58H, LYS70G, LYS74G, LYS74H, LYS77H, LYS96G, LYS96H, LYS97G, LYS97H, LYS9G, LYS9H, MET141G, MET141H, PHE103G, PHE103H, PHE40G, PHE40H, PHE89G, PHE89H, PHE92G, PHE92H, PRO101G, PRO101H, PRO150G, PRO150H, SER14G, SER14H, SER87G, SER87H, THR146G, THR146H, THR152G, THR152H, THR157G, THR71G, THR71H, THR90G, THR90H, THR95G, THR95H, TRP65G, TRP72G, TRP72H, TYR140G, TYR140H, TYR154G, TYR154H, TYR54G, TYR54H, VAL145G, VAL145H, VAL151G, VAL151H, VAL15H, VAL3G, VAL3H, VAL4G, VAL4H, VAL86G, VAL86H, VAL8G, VAL8H