FMO DATABASE

FMODB ID: 4L2NN

Calculation Name: 4U1E-G-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U1E

Chain ID: G

ChEMBL ID:

UniProt ID: P38249

Base Structure: X-ray

Registration Date: 2025-07-10

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-424291.126106
FMO2-HF: Nuclear repulsion	389378.102463
FMO2-HF: Total energy	-34913.023644
FMO2-MP2: Total energy	-35016.849701

3D Structure Molmil

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(G:8:GLU)

Summations of interaction energy for fragment #1(G:8:GLU)

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.
-0.202	1.901	0.394	-1.121	-1.377	0.005

Interaction energy analysis for fragmet #1(G:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.130 / q_NPA : -0.034

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

Sort

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].
4	G	9	ILE	0	-0.105	0.091	2.699	-0.196	0.376	0.411	-0.393	-0.590	0.004
5	G	10	ILE	0	0.111	-0.086	3.799	-1.374	-0.024	-0.016	-0.694	-0.641	0.001
6	G	10	ILE	0	-0.063	0.114	5.365	0.193	0.233	-0.001	-0.006	-0.033	0.000
7	G	11	GLU	0	0.037	-0.147	6.505	0.692	0.692	0.000	0.000	0.000	0.000
8	G	11	GLU	-1	-0.997	-0.831	8.388	-0.838	-0.838	0.000	0.000	0.000	0.000
9	G	12	ASN	0	0.133	-0.054	9.717	-0.035	-0.035	0.000	0.000	0.000	0.000
10	G	12	ASN	0	-0.190	-0.001	11.239	-0.240	-0.240	0.000	0.000	0.000	0.000
11	G	13	ALA	0	0.178	-0.086	12.601	0.070	0.070	0.000	0.000	0.000	0.000
12	G	13	ALA	0	-0.064	0.127	16.350	0.004	0.004	0.000	0.000	0.000	0.000
13	G	14	ASP	0	0.002	-0.069	15.860	0.083	0.083	0.000	0.000	0.000	0.000
14	G	14	ASP	-1	-1.061	-0.933	16.183	-0.667	-0.667	0.000	0.000	0.000	0.000
15	G	15	GLY	0	0.040	-0.084	15.440	0.082	0.082	0.000	0.000	0.000	0.000
16	G	16	SER	0	0.029	0.027	13.871	0.089	0.089	0.000	0.000	0.000	0.000
17	G	16	SER	0	-0.058	0.048	13.921	-0.036	-0.036	0.000	0.000	0.000	0.000
18	G	17	ARG	0	0.061	-0.110	9.788	-0.192	-0.192	0.000	0.000	0.000	0.000
19	G	17	ARG	1	0.873	1.092	8.744	0.606	0.606	0.000	0.000	0.000	0.000
20	G	18	SER	0	0.018	-0.081	8.475	0.487	0.487	0.000	0.000	0.000	0.000
21	G	18	SER	0	-0.028	0.067	8.950	0.068	0.068	0.000	0.000	0.000	0.000
22	G	19	ILE	0	0.112	-0.089	4.836	-1.368	-1.368	0.000	0.000	0.000	0.000
23	G	19	ILE	0	-0.063	0.134	3.730	0.017	0.158	0.000	-0.028	-0.113	0.000
24	G	20	ILE	0	0.095	-0.099	5.061	0.889	0.889	0.000	0.000	0.000	0.000
25	G	20	ILE	0	-0.094	0.099	6.814	0.085	0.085	0.000	0.000	0.000	0.000
26	G	21	THR	0	-0.002	-0.099	5.706	-0.545	-0.545	0.000	0.000	0.000	0.000
27	G	21	THR	0	-0.012	0.101	5.737	0.146	0.146	0.000	0.000	0.000	0.000
28	G	22	TYR	0	0.085	-0.093	7.744	-0.060	-0.060	0.000	0.000	0.000	0.000
29	G	22	TYR	0	-0.068	0.087	8.874	0.073	0.073	0.000	0.000	0.000	0.000
30	G	23	LYS	0	0.068	-0.101	11.196	0.131	0.131	0.000	0.000	0.000	0.000
31	G	23	LYS	1	0.903	1.099	13.328	-0.318	-0.318	0.000	0.000	0.000	0.000
32	G	24	ILE	0	0.086	-0.116	14.113	-0.072	-0.072	0.000	0.000	0.000	0.000
33	G	24	ILE	0	-0.092	0.102	16.422	-0.009	-0.009	0.000	0.000	0.000	0.000
34	G	25	GLU	0	0.085	-0.119	17.686	0.047	0.047	0.000	0.000	0.000	0.000
35	G	25	GLU	-1	-1.006	-0.833	19.201	0.110	0.110	0.000	0.000	0.000	0.000
36	G	26	ASP	0	0.052	-0.146	20.477	-0.027	-0.027	0.000	0.000	0.000	0.000
37	G	26	ASP	-1	-0.970	-0.805	24.308	0.043	0.043	0.000	0.000	0.000	0.000
38	G	27	GLY	0	-0.021	-0.113	22.765	-0.012	-0.012	0.000	0.000	0.000	0.000
39	G	28	VAL	0	0.063	-0.029	21.773	-0.024	-0.024	0.000	0.000	0.000	0.000
40	G	28	VAL	0	-0.055	0.141	20.701	-0.003	-0.003	0.000	0.000	0.000	0.000
41	G	29	LYS	0	0.108	-0.094	17.756	0.037	0.037	0.000	0.000	0.000	0.000
42	G	29	LYS	1	0.854	1.060	14.490	0.447	0.447	0.000	0.000	0.000	0.000
43	G	30	TYR	0	0.009	-0.130	16.203	-0.036	-0.036	0.000	0.000	0.000	0.000
44	G	30	TYR	0	-0.043	0.131	15.888	-0.005	-0.005	0.000	0.000	0.000	0.000
45	G	31	LYS	0	0.157	-0.087	12.563	0.008	0.008	0.000	0.000	0.000	0.000
46	G	31	LYS	1	0.820	1.059	11.262	1.120	1.120	0.000	0.000	0.000	0.000
47	G	32	ILE	0	0.051	-0.152	11.223	0.007	0.007	0.000	0.000	0.000	0.000
48	G	32	ILE	0	-0.075	0.147	10.734	0.019	0.019	0.000	0.000	0.000	0.000
49	G	33	THR	0	0.064	-0.073	9.666	-0.156	-0.156	0.000	0.000	0.000	0.000
50	G	33	THR	0	-0.051	0.053	10.277	-0.085	-0.085	0.000	0.000	0.000	0.000
51	G	34	GLN	0	0.046	-0.102	9.184	0.117	0.117	0.000	0.000	0.000	0.000
52	G	34	GLN	0	-0.084	0.116	8.821	0.136	0.136	0.000	0.000	0.000	0.000
53	G	35	LYS	0	0.139	-0.079	9.355	-0.230	-0.230	0.000	0.000	0.000	0.000
54	G	35	LYS	1	0.835	1.057	12.320	0.628	0.628	0.000	0.000	0.000	0.000
55	G	36	VAL	0	0.060	-0.125	11.714	0.107	0.107	0.000	0.000	0.000	0.000
56	G	36	VAL	0	-0.036	0.141	11.482	0.016	0.016	0.000	0.000	0.000	0.000
57	G	37	LYS	0	0.114	-0.109	13.443	-0.104	-0.104	0.000	0.000	0.000	0.000
58	G	37	LYS	1	0.852	1.070	16.243	0.366	0.366	0.000	0.000	0.000	0.000
59	G	38	GLU	0	0.082	-0.138	16.357	0.054	0.054	0.000	0.000	0.000	0.000
60	G	38	GLU	-1	-0.993	-0.814	18.246	-0.104	-0.104	0.000	0.000	0.000	0.000
61	G	39	VAL	0	0.030	-0.124	18.932	-0.043	-0.043	0.000	0.000	0.000	0.000
62	G	39	VAL	0	-0.088	0.110	20.824	0.002	0.002	0.000	0.000	0.000	0.000
63	G	40	LYS	0	0.166	-0.115	22.278	-0.016	-0.016	0.000	0.000	0.000	0.000
64	G	40	LYS	1	0.841	1.081	26.001	0.044	0.044	0.000	0.000	0.000	0.000
65	G	41	VAL	0	0.066	-0.103	24.261	0.020	0.020	0.000	0.000	0.000	0.000
66	G	41	VAL	0	-0.066	0.130	23.279	0.002	0.002	0.000	0.000	0.000	0.000
67	G	42	LEU	0	-0.030	-0.150	25.239	-0.015	-0.015	0.000	0.000	0.000	0.000
68	G	42	LEU	0	-0.035	0.120	26.326	0.001	0.001	0.000	0.000	0.000	0.000
69	G	43	GLU	0	0.168	-0.135	27.170	-0.010	-0.010	0.000	0.000	0.000	0.000
70	G	43	GLU	-1	-0.949	-0.787	29.655	0.053	0.053	0.000	0.000	0.000	0.000
71	G	44	LYS	0	0.022	-0.108	25.369	0.017	0.017	0.000	0.000	0.000	0.000
72	G	44	LYS	1	0.880	1.078	22.429	0.011	0.011	0.000	0.000	0.000	0.000
73	G	45	VAL	0	0.033	-0.082	26.127	-0.008	-0.008	0.000	0.000	0.000	0.000
74	G	45	VAL	0	-0.051	0.098	27.504	0.000	0.000	0.000	0.000	0.000	0.000
75	G	46	HIS	0	0.149	-0.067	25.071	0.009	0.009	0.000	0.000	0.000	0.000
76	G	46	HIS	0	-0.075	0.096	25.597	0.008	0.008	0.000	0.000	0.000	0.000
77	G	47	LYS	0	0.176	-0.078	24.562	-0.022	-0.022	0.000	0.000	0.000	0.000
78	G	47	LYS	1	0.887	1.090	22.174	-0.337	-0.337	0.000	0.000	0.000	0.000
79	G	48	SER	0	0.078	-0.047	25.535	-0.008	-0.008	0.000	0.000	0.000	0.000
80	G	48	SER	0	-0.061	0.052	28.872	0.002	0.002	0.000	0.000	0.000	0.000
81	G	49	VAL	0	0.051	-0.106	28.944	-0.006	-0.006	0.000	0.000	0.000	0.000
82	G	49	VAL	0	-0.060	0.089	29.572	0.000	0.000	0.000	0.000	0.000	0.000
83	G	50	ALA	0	0.124	-0.114	27.769	-0.018	-0.018	0.000	0.000	0.000	0.000
84	G	50	ALA	0	-0.091	0.119	27.212	0.002	0.002	0.000	0.000	0.000	0.000
85	G	51	GLU	0	0.039	-0.130	29.059	-0.014	-0.014	0.000	0.000	0.000	0.000
86	G	51	GLU	-1	-0.981	-0.837	27.344	0.235	0.235	0.000	0.000	0.000	0.000
87	G	52	ARG	0	0.096	-0.076	30.388	-0.005	-0.005	0.000	0.000	0.000	0.000
88	G	52	ARG	1	0.852	1.052	32.568	-0.141	-0.141	0.000	0.000	0.000	0.000
89	G	53	LYS	0	0.023	-0.115	32.609	-0.008	-0.008	0.000	0.000	0.000	0.000
90	G	53	LYS	1	0.799	1.038	31.010	-0.074	-0.074	0.000	0.000	0.000	0.000
91	G	54	ASN	0	0.091	-0.064	32.605	-0.012	-0.012	0.000	0.000	0.000	0.000
92	G	54	ASN	0	-0.156	0.052	29.606	-0.010	-0.010	0.000	0.000	0.000	0.000
93	G	55	TRP	0	0.089	-0.075	33.859	0.002	0.002	0.000	0.000	0.000	0.000
94	G	55	TRP	0	-0.058	0.085	34.457	-0.002	-0.002	0.000	0.000	0.000	0.000
95	G	56	HIS	0	0.066	-0.083	36.771	-0.007	-0.007	0.000	0.000	0.000	0.000
96	G	56	HIS	0	-0.095	0.090	36.514	-0.004	-0.004	0.000	0.000	0.000	0.000
97	G	57	LYS	0	0.096	-0.097	39.888	0.004	0.004	0.000	0.000	0.000	0.000
98	G	57	LYS	1	0.827	1.057	41.626	-0.052	-0.052	0.000	0.000	0.000	0.000
99	G	58	TYR	0	0.040	-0.101	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
100	G	58	TYR	0	-0.067	0.090	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
101	G	59	GLY	0	0.025	-0.097	45.872	-0.002	-0.002	0.000	0.000	0.000	0.000
102	G	60	SER	0	0.048	0.012	49.482	0.000	0.000	0.000	0.000	0.000	0.000
103	G	60	SER	0	-0.004	0.093	51.414	0.000	0.000	0.000	0.000	0.000	0.000
104	G	61	GLU	0	0.084	-0.065	46.937	-0.004	-0.004	0.000	0.000	0.000	0.000
105	G	61	GLU	-1	-0.893	-0.799	46.226	0.046	0.046	0.000	0.000	0.000	0.000
106	G	62	LYS	0	0.157	-0.070	46.658	0.001	0.001	0.000	0.000	0.000	0.000
107	G	62	LYS	1	0.802	1.063	46.954	-0.066	-0.066	0.000	0.000	0.000	0.000
108	G	63	GLY	0	-0.038	-0.121	46.208	-0.002	-0.002	0.000	0.000	0.000	0.000
109	G	64	SER	0	-0.061	-0.031	46.656	-0.003	-0.003	0.000	0.000	0.000	0.000
110	G	64	SER	0	-0.037	0.052	45.933	0.000	0.000	0.000	0.000	0.000	0.000
111	G	65	PRO	0	0.032	-0.062	43.613	0.004	0.004	0.000	0.000	0.000	0.000
112	G	66	ALA	0	0.134	-0.006	39.750	0.002	0.002	0.000	0.000	0.000	0.000
113	G	66	ALA	0	-0.052	0.128	39.180	0.000	0.000	0.000	0.000	0.000	0.000
114	G	67	GLY	0	-0.043	-0.113	41.095	-0.005	-0.005	0.000	0.000	0.000	0.000
115	G	68	PRO	0	-0.028	-0.021	42.482	0.003	0.003	0.000	0.000	0.000	0.000
116	G	69	SER	0	0.095	0.032	45.388	-0.004	-0.004	0.000	0.000	0.000	0.000
117	G	69	SER	0	-0.056	0.053	47.817	0.000	0.000	0.000	0.000	0.000	0.000
118	G	70	ALA	0	0.136	-0.082	48.477	-0.001	-0.001	0.000	0.000	0.000	0.000
119	G	70	ALA	0	-0.072	0.106	53.190	0.000	0.000	0.000	0.000	0.000	0.000
120	G	71	VAL	0	-0.036	-0.143	51.065	-0.003	-0.003	0.000	0.000	0.000	0.000
121	G	71	VAL	0	-0.066	0.114	49.619	0.000	0.000	0.000	0.000	0.000	0.000
122	G	72	THR	0	0.031	-0.079	47.909	0.001	0.001	0.000	0.000	0.000	0.000
123	G	72	THR	0	-0.052	0.049	46.047	0.002	0.002	0.000	0.000	0.000	0.000
124	G	73	ALA	0	0.088	-0.100	49.408	-0.001	-0.001	0.000	0.000	0.000	0.000
125	G	73	ALA	0	-0.035	0.151	50.137	0.000	0.000	0.000	0.000	0.000	0.000
126	G	74	ARG	0	0.071	-0.089	47.423	0.002	0.002	0.000	0.000	0.000	0.000
127	G	74	ARG	1	0.854	1.043	47.276	-0.016	-0.016	0.000	0.000	0.000	0.000
128	G	75	LEU	0	-0.001	-0.140	47.046	0.000	0.000	0.000	0.000	0.000	0.000
129	G	75	LEU	0	-0.058	0.128	47.961	0.000	0.000	0.000	0.000	0.000	0.000
130	G	76	GLY	0	0.002	-0.098	47.659	0.002	0.002	0.000	0.000	0.000	0.000
131	G	77	GLU	0	0.104	-0.020	48.569	-0.003	-0.003	0.000	0.000	0.000	0.000
132	G	77	GLU	-1	-1.024	-0.843	52.309	0.014	0.014	0.000	0.000	0.000	0.000
133	G	78	GLU	0	0.113	-0.121	50.573	0.003	0.003	0.000	0.000	0.000	0.000
134	G	78	GLU	-1	-1.060	-0.862	49.341	0.000	0.000	0.000	0.000	0.000	0.000
135	G	79	VAL	0	0.028	-0.120	50.825	-0.001	-0.001	0.000	0.000	0.000	0.000
136	G	79	VAL	0	-0.080	0.105	50.476	0.001	0.001	0.000	0.000	0.000	0.000
137	G	80	GLU	0	0.139	-0.100	50.923	0.000	0.000	0.000	0.000	0.000	0.000
138	G	80	GLU	-1	-0.956	-0.822	52.884	0.001	0.001	0.000	0.000	0.000	0.000
139	G	81	LEU	0	0.063	-0.138	50.312	0.002	0.002	0.000	0.000	0.000	0.000
140	G	81	LEU	0	-0.097	0.120	48.274	0.001	0.001	0.000	0.000	0.000	0.000
141	G	82	ARG	0	0.104	-0.110	50.293	0.000	0.000	0.000	0.000	0.000	0.000
142	G	82	ARG	1	0.845	1.091	53.093	0.002	0.002	0.000	0.000	0.000	0.000
143	G	83	LEU	0	0.090	-0.144	50.489	0.000	0.000	0.000	0.000	0.000	0.000
144	G	83	LEU	0	-0.088	0.131	47.814	0.000	0.000	0.000	0.000	0.000	0.000
145	G	84	SER	0	0.067	-0.096	51.869	-0.002	-0.002	0.000	0.000	0.000	0.000
146	G	84	SER	0	-0.021	0.093	54.743	0.000	0.000	0.000	0.000	0.000	0.000
147	G	85	ARG	0	0.081	-0.079	54.463	0.002	0.002	0.000	0.000	0.000	0.000
148	G	85	ARG	1	0.899	1.067	54.947	-0.010	-0.010	0.000	0.000	0.000	0.000
149	G	86	ASN	0	0.000	-0.063	56.695	0.002	0.002	0.000	0.000	0.000	0.000
150	G	86	ASN	0	-0.123	0.043	58.536	0.000	0.000	0.000	0.000	0.000	0.000
151	G	87	TRP	0	0.152	-0.080	57.642	-0.002	-0.002	0.000	0.000	0.000	0.000
152	G	87	TRP	0	-0.054	0.116	56.022	0.001	0.001	0.000	0.000	0.000	0.000
153	G	88	LYS	0	0.152	-0.056	58.598	-0.001	-0.001	0.000	0.000	0.000	0.000
154	G	88	LYS	1	0.828	1.042	61.694	-0.013	-0.013	0.000	0.000	0.000	0.000
155	G	89	GLN	0	0.062	-0.107	61.969	0.000	0.000	0.000	0.000	0.000	0.000
156	G	89	GLN	0	-0.048	0.095	61.970	0.001	0.001	0.000	0.000	0.000	0.000
157	G	90	ALA	0	0.192	-0.040	60.658	-0.001	-0.001	0.000	0.000	0.000	0.000
158	G	90	ALA	0	-0.140	0.075	60.073	0.000	0.000	0.000	0.000	0.000	0.000
159	G	91	GLU	0	0.057	-0.128	61.834	-0.002	-0.002	0.000	0.000	0.000	0.000
160	G	91	GLU	-1	-0.994	-0.845	60.075	0.006	0.006	0.000	0.000	0.000	0.000
161	G	92	GLU	0	0.057	-0.131	62.668	-0.001	-0.001	0.000	0.000	0.000	0.000
162	G	92	GLU	-1	-0.976	-0.851	65.634	0.009	0.009	0.000	0.000	0.000	0.000
163	G	93	GLU	0	0.061	-0.115	65.391	0.000	0.000	0.000	0.000	0.000	0.000
164	G	93	GLU	-1	-1.034	-0.861	64.950	-0.002	-0.002	0.000	0.000	0.000	0.000
165	G	94	ARG	0	0.038	-0.092	63.519	-0.001	-0.001	0.000	0.000	0.000	0.000
166	G	94	ARG	1	0.770	1.004	57.672	-0.002	-0.002	0.000	0.000	0.000	0.000
167	G	95	ILE	0	0.049	-0.083	64.946	-0.001	-0.001	0.000	0.000	0.000	0.000
168	G	95	ILE	0	-0.136	0.064	65.749	0.000	0.000	0.000	0.000	0.000	0.000
169	G	96	GLN	0	-0.102	-0.135	67.483	-0.001	-0.001	0.000	0.000	0.000	0.000
170	G	96	GLN	0	0.048	0.041	70.486	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:8:GLU)