FMO DATABASE

FMODB ID: 94Z12

Calculation Name: 2EKE-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EKE

Chain ID: C

ChEMBL ID:

UniProt ID: Q12306

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-602101.073035
FMO2-HF: Nuclear repulsion	565012.194043
FMO2-HF: Total energy	-37088.878992
FMO2-MP2: Total energy	-37196.689486

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:105:ASP)

Summations of interaction energy for fragment #1(C:105:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.778	4.424	-0.007	-0.834	-0.805	0.004

Interaction energy analysis for fragmet #1(C:105:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.967

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	107	LEU	0	0.015	0.016	3.838	-0.485	1.161	-0.007	-0.834	-0.805	0.004
4	C	108	VAL	0	0.017	0.008	6.432	-1.174	-1.174	0.000	0.000	0.000	0.000
5	C	109	PRO	0	-0.025	-0.009	8.380	-1.659	-1.659	0.000	0.000	0.000	0.000
6	C	110	ARG	1	0.951	0.965	11.935	-20.444	-20.444	0.000	0.000	0.000	0.000
7	C	111	GLY	0	0.039	0.023	14.705	-0.427	-0.427	0.000	0.000	0.000	0.000
8	C	112	SER	0	-0.054	-0.038	18.067	-0.203	-0.203	0.000	0.000	0.000	0.000
9	C	1013	GLU	-1	-0.892	-0.932	21.723	12.706	12.706	0.000	0.000	0.000	0.000
10	C	1014	VAL	0	-0.013	-0.009	24.536	-0.204	-0.204	0.000	0.000	0.000	0.000
11	C	1015	LYS	1	0.874	0.942	26.977	-10.850	-10.850	0.000	0.000	0.000	0.000
12	C	1016	PRO	0	0.036	0.012	30.630	0.000	0.000	0.000	0.000	0.000	0.000
13	C	1017	GLU	-1	-0.937	-0.961	33.055	8.024	8.024	0.000	0.000	0.000	0.000
14	C	1018	VAL	0	-0.018	-0.014	35.892	-0.103	-0.103	0.000	0.000	0.000	0.000
15	C	1019	LYS	1	0.921	0.945	38.871	-6.860	-6.860	0.000	0.000	0.000	0.000
16	C	1020	PRO	0	0.004	-0.006	41.921	-0.126	-0.126	0.000	0.000	0.000	0.000
17	C	1021	GLU	-1	-0.893	-0.934	45.086	6.685	6.685	0.000	0.000	0.000	0.000
18	C	1022	THR	0	-0.003	-0.046	47.717	-0.091	-0.091	0.000	0.000	0.000	0.000
19	C	1023	HIS	0	-0.019	0.031	50.193	-0.063	-0.063	0.000	0.000	0.000	0.000
20	C	1024	ILE	0	0.020	0.021	51.154	0.136	0.136	0.000	0.000	0.000	0.000
21	C	1025	ASN	0	-0.099	-0.060	51.382	-0.122	-0.122	0.000	0.000	0.000	0.000
22	C	1026	LEU	0	0.066	0.048	55.060	0.001	0.001	0.000	0.000	0.000	0.000
23	C	1027	LYS	1	0.937	0.987	58.588	-5.241	-5.241	0.000	0.000	0.000	0.000
24	C	1028	VAL	0	0.010	-0.002	60.656	-0.050	-0.050	0.000	0.000	0.000	0.000
25	C	1029	SER	0	0.031	0.011	64.341	-0.022	-0.022	0.000	0.000	0.000	0.000
26	C	1030	ASP	-1	-0.763	-0.844	66.697	4.476	4.476	0.000	0.000	0.000	0.000
27	C	1031	GLY	0	-0.023	-0.005	69.141	-0.077	-0.077	0.000	0.000	0.000	0.000
28	C	1032	SER	0	-0.114	-0.065	70.591	-0.024	-0.024	0.000	0.000	0.000	0.000
29	C	1033	SER	0	-0.030	-0.027	67.110	0.033	0.033	0.000	0.000	0.000	0.000
30	C	1034	GLU	-1	-0.926	-0.961	61.523	5.076	5.076	0.000	0.000	0.000	0.000
31	C	1035	ILE	0	-0.081	-0.043	62.290	0.064	0.064	0.000	0.000	0.000	0.000
32	C	1036	PHE	0	0.039	0.019	56.361	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	1037	PHE	0	-0.036	-0.014	58.856	-0.016	-0.016	0.000	0.000	0.000	0.000
34	C	1038	LYS	1	0.975	0.995	48.941	-6.203	-6.203	0.000	0.000	0.000	0.000
35	C	1039	ILE	0	-0.029	-0.012	55.908	-0.035	-0.035	0.000	0.000	0.000	0.000
36	C	1040	LYS	1	0.900	0.952	53.342	-5.653	-5.653	0.000	0.000	0.000	0.000
37	C	1041	LYS	1	1.027	0.993	50.441	-6.217	-6.217	0.000	0.000	0.000	0.000
38	C	1042	THR	0	0.048	0.032	55.622	-0.042	-0.042	0.000	0.000	0.000	0.000
39	C	1043	THR	0	-0.103	-0.050	58.011	-0.048	-0.048	0.000	0.000	0.000	0.000
40	C	1044	PRO	0	0.031	0.007	60.357	0.007	0.007	0.000	0.000	0.000	0.000
41	C	1045	LEU	0	0.086	0.030	62.099	0.031	0.031	0.000	0.000	0.000	0.000
42	C	1046	ARG	1	0.966	0.995	64.738	-4.508	-4.508	0.000	0.000	0.000	0.000
43	C	1047	ARG	1	0.974	0.975	61.407	-5.049	-5.049	0.000	0.000	0.000	0.000
44	C	1048	LEU	0	0.003	0.024	61.654	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	1049	MET	0	0.000	0.003	64.604	-0.020	-0.020	0.000	0.000	0.000	0.000
46	C	1050	GLU	-1	-0.908	-0.964	68.147	4.467	4.467	0.000	0.000	0.000	0.000
47	C	1051	ALA	0	-0.070	-0.035	65.262	-0.038	-0.038	0.000	0.000	0.000	0.000
48	C	1052	PHE	0	0.019	0.005	66.222	-0.009	-0.009	0.000	0.000	0.000	0.000
49	C	1053	ALA	0	0.043	0.021	67.905	-0.032	-0.032	0.000	0.000	0.000	0.000
50	C	1054	LYS	1	0.968	0.977	68.928	-4.548	-4.548	0.000	0.000	0.000	0.000
51	C	1055	ARG	1	0.834	0.937	63.060	-4.894	-4.894	0.000	0.000	0.000	0.000
52	C	1056	GLN	0	-0.012	-0.028	69.480	0.031	0.031	0.000	0.000	0.000	0.000
53	C	1057	GLY	0	-0.060	-0.007	71.981	-0.058	-0.058	0.000	0.000	0.000	0.000
54	C	1058	LYN	0	-0.023	0.005	74.606	-0.078	-0.078	0.000	0.000	0.000	0.000
55	C	1059	GLU	-1	-0.883	-0.931	75.354	4.110	4.110	0.000	0.000	0.000	0.000
56	C	1060	MET	0	0.004	0.014	71.507	0.025	0.025	0.000	0.000	0.000	0.000
57	C	1061	ASP	-1	-0.941	-0.965	75.357	4.005	4.005	0.000	0.000	0.000	0.000
58	C	1062	SER	0	-0.039	-0.026	77.729	-0.035	-0.035	0.000	0.000	0.000	0.000
59	C	1063	LEU	0	-0.039	-0.038	72.635	0.003	0.003	0.000	0.000	0.000	0.000
60	C	1064	ARG	1	0.863	0.948	74.308	-4.177	-4.177	0.000	0.000	0.000	0.000
61	C	1065	PHE	0	0.026	-0.007	68.486	0.022	0.022	0.000	0.000	0.000	0.000
62	C	1066	LEU	0	-0.046	-0.016	69.755	-0.039	-0.039	0.000	0.000	0.000	0.000
63	C	1067	TYR	0	0.047	-0.004	59.892	0.005	0.005	0.000	0.000	0.000	0.000
64	C	1068	ASP	-1	-0.841	-0.909	63.427	4.955	4.955	0.000	0.000	0.000	0.000
65	C	1069	GLY	0	-0.056	-0.034	66.698	-0.048	-0.048	0.000	0.000	0.000	0.000
66	C	1070	ILE	0	-0.030	-0.010	68.879	-0.103	-0.103	0.000	0.000	0.000	0.000
67	C	1071	ARG	1	0.793	0.858	69.730	-4.147	-4.147	0.000	0.000	0.000	0.000
68	C	1072	ILE	0	0.027	0.016	65.650	0.007	0.007	0.000	0.000	0.000	0.000
69	C	1073	GLN	0	-0.061	-0.024	69.451	-0.031	-0.031	0.000	0.000	0.000	0.000
70	C	1074	ALA	0	-0.009	-0.022	68.810	0.062	0.062	0.000	0.000	0.000	0.000
71	C	1075	ASP	-1	-0.973	-1.001	67.970	4.573	4.573	0.000	0.000	0.000	0.000
72	C	1076	GLN	0	0.101	0.057	65.741	0.036	0.036	0.000	0.000	0.000	0.000
73	C	1077	THR	0	-0.072	-0.041	60.608	0.043	0.043	0.000	0.000	0.000	0.000
74	C	1078	PRO	0	0.005	-0.032	57.999	-0.012	-0.012	0.000	0.000	0.000	0.000
75	C	1079	GLU	-1	-0.981	-0.986	56.365	5.537	5.537	0.000	0.000	0.000	0.000
76	C	1080	ASP	-1	-0.836	-0.897	58.523	5.028	5.028	0.000	0.000	0.000	0.000
77	C	1081	LEU	0	-0.105	-0.056	61.603	-0.068	-0.068	0.000	0.000	0.000	0.000
78	C	1082	ASP	-1	-0.930	-0.945	58.145	5.315	5.315	0.000	0.000	0.000	0.000
79	C	1083	MET	0	-0.084	-0.017	58.195	0.037	0.037	0.000	0.000	0.000	0.000
80	C	1084	GLU	-1	-0.964	-0.985	53.613	5.967	5.967	0.000	0.000	0.000	0.000
81	C	1085	ASP	-1	-0.916	-0.982	50.805	6.045	6.045	0.000	0.000	0.000	0.000
82	C	1086	ASN	0	-0.091	-0.061	51.757	-0.033	-0.033	0.000	0.000	0.000	0.000
83	C	1087	ASP	-1	-0.749	-0.821	55.618	5.388	5.388	0.000	0.000	0.000	0.000
84	C	1088	ILE	0	-0.043	-0.046	58.556	-0.007	-0.007	0.000	0.000	0.000	0.000
85	C	1089	ILE	0	-0.013	0.007	62.035	-0.044	-0.044	0.000	0.000	0.000	0.000
86	C	1090	GLU	-1	-0.899	-0.949	65.056	4.613	4.613	0.000	0.000	0.000	0.000
87	C	1091	ALA	0	-0.024	-0.011	68.329	-0.039	-0.039	0.000	0.000	0.000	0.000
88	C	1092	HIS	0	-0.039	-0.034	71.012	-0.082	-0.082	0.000	0.000	0.000	0.000
89	C	1093	ARG	1	0.906	0.922	74.178	-4.226	-4.226	0.000	0.000	0.000	0.000
90	C	1094	GLU	-1	-0.835	-0.894	77.915	4.053	4.053	0.000	0.000	0.000	0.000
91	C	1095	GLN	0	0.005	0.013	79.513	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:105:ASP)