FMO DATABASE

FMODB ID: K2693

Calculation Name: 4ME7-E-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ME7

Chain ID: E

ChEMBL ID:

UniProt ID: P96621

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	OptHSide
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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-387032.740711
FMO2-HF: Nuclear repulsion	354223.300097
FMO2-HF: Total energy	-32809.440614
FMO2-MP2: Total energy	-32900.487228

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(E:6:ALA)

Summations of interaction energy for fragment #1(E:6:ALA)

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.
-2.182	0.133	-0.025	-1.164	-1.128	0.001

Interaction energy analysis for fragmet #1(E:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.193 / q_NPA : 0.064

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	E	7	ARG	1	0.843	1.022	3.570	1.922	2.149	-0.002	-0.028	-0.198	0.000
5	E	8	THR	0	0.154	-0.017	3.823	-2.102	-0.116	-0.020	-1.125	-0.841	0.001
6	E	8	THR	0	-0.081	0.017	6.987	-0.073	-0.073	0.000	0.000	0.000	0.000
7	E	9	GLU	0	0.090	-0.135	4.651	0.810	0.801	-0.002	-0.009	0.019	0.000
8	E	9	GLU	-1	-1.004	-0.804	5.681	-0.054	-0.054	0.000	0.000	0.000	0.000
9	E	10	MET	0	0.069	-0.081	6.832	-0.202	-0.202	0.000	0.000	0.000	0.000
10	E	10	MET	0	-0.089	0.076	8.056	0.131	0.131	0.000	0.000	0.000	0.000
11	E	11	LYS	0	0.042	-0.151	9.725	0.024	0.024	0.000	0.000	0.000	0.000
12	E	11	LYS	1	0.915	1.100	12.572	-0.274	-0.274	0.000	0.000	0.000	0.000
13	E	12	ILE	0	0.042	-0.066	12.732	-0.028	-0.028	0.000	0.000	0.000	0.000
14	E	12	ILE	0	-0.060	0.086	11.761	0.013	0.013	0.000	0.000	0.000	0.000
15	E	13	SER	0	0.078	-0.095	14.432	-0.012	-0.012	0.000	0.000	0.000	0.000
16	E	13	SER	0	-0.036	0.094	18.732	-0.011	-0.011	0.000	0.000	0.000	0.000
17	E	14	LEU	0	0.019	-0.129	17.435	-0.015	-0.015	0.000	0.000	0.000	0.000
18	E	14	LEU	0	-0.043	0.113	14.646	0.008	0.008	0.000	0.000	0.000	0.000
19	E	15	PRO	0	0.041	-0.078	18.532	-0.017	-0.017	0.000	0.000	0.000	0.000
20	E	16	GLU	0	0.168	-0.008	21.135	0.028	0.028	0.000	0.000	0.000	0.000
21	E	16	GLU	-1	-0.995	-0.819	23.237	0.168	0.168	0.000	0.000	0.000	0.000
22	E	17	ASN	0	0.054	-0.086	22.830	0.003	0.003	0.000	0.000	0.000	0.000
23	E	17	ASN	0	-0.056	0.067	25.034	0.000	0.000	0.000	0.000	0.000	0.000
24	E	18	LEU	0	0.149	-0.067	20.911	-0.012	-0.012	0.000	0.000	0.000	0.000
25	E	18	LEU	0	-0.098	0.097	18.990	0.005	0.005	0.000	0.000	0.000	0.000
26	E	19	VAL	0	0.075	-0.087	18.183	0.020	0.020	0.000	0.000	0.000	0.000
27	E	19	VAL	0	-0.105	0.094	16.696	0.007	0.007	0.000	0.000	0.000	0.000
28	E	20	ALA	0	0.114	-0.099	19.024	0.016	0.016	0.000	0.000	0.000	0.000
29	E	20	ALA	0	-0.049	0.116	23.306	-0.005	-0.005	0.000	0.000	0.000	0.000
30	E	21	GLU	0	0.099	-0.135	21.944	-0.013	-0.013	0.000	0.000	0.000	0.000
31	E	21	GLU	-1	-1.049	-0.832	22.009	0.222	0.222	0.000	0.000	0.000	0.000
32	E	22	LEU	0	0.037	-0.118	17.447	-0.018	-0.018	0.000	0.000	0.000	0.000
33	E	22	LEU	0	-0.132	0.079	14.064	0.019	0.019	0.000	0.000	0.000	0.000
34	E	23	ASP	0	0.078	-0.125	17.667	0.020	0.020	0.000	0.000	0.000	0.000
35	E	23	ASP	-1	-0.861	-0.745	16.949	0.317	0.317	0.000	0.000	0.000	0.000
36	E	24	GLY	0	0.021	-0.082	18.653	-0.020	-0.020	0.000	0.000	0.000	0.000
37	E	25	VAL	0	0.014	-0.035	19.437	-0.026	-0.026	0.000	0.000	0.000	0.000
38	E	25	VAL	0	-0.072	0.096	17.284	0.000	0.000	0.000	0.000	0.000	0.000
39	E	26	ALA	0	0.115	-0.087	16.411	-0.007	-0.007	0.000	0.000	0.000	0.000
40	E	26	ALA	0	-0.089	0.099	15.626	0.008	0.008	0.000	0.000	0.000	0.000
41	E	27	MET	0	0.109	-0.109	17.228	-0.011	-0.011	0.000	0.000	0.000	0.000
42	E	27	MET	0	-0.086	0.105	20.802	-0.001	-0.001	0.000	0.000	0.000	0.000
43	E	28	ARG	0	0.033	-0.103	20.066	-0.023	-0.023	0.000	0.000	0.000	0.000
44	E	28	ARG	1	0.790	1.030	21.116	-0.190	-0.190	0.000	0.000	0.000	0.000
45	E	29	GLU	0	0.033	-0.119	18.185	-0.033	-0.033	0.000	0.000	0.000	0.000
46	E	29	GLU	-1	-0.892	-0.782	17.561	0.257	0.257	0.000	0.000	0.000	0.000
47	E	30	LYS	0	0.046	-0.079	17.384	0.005	0.005	0.000	0.000	0.000	0.000
48	E	30	LYS	1	0.807	1.035	18.087	-0.121	-0.121	0.000	0.000	0.000	0.000
49	E	31	ARG	0	0.151	-0.063	13.468	-0.034	-0.034	0.000	0.000	0.000	0.000
50	E	31	ARG	1	0.715	0.972	12.312	-0.341	-0.341	0.000	0.000	0.000	0.000
51	E	32	SER	0	0.044	-0.073	10.938	-0.035	-0.035	0.000	0.000	0.000	0.000
52	E	32	SER	0	-0.031	0.077	9.649	0.059	0.059	0.000	0.000	0.000	0.000
53	E	33	ARG	0	0.146	-0.084	11.620	0.037	0.037	0.000	0.000	0.000	0.000
54	E	33	ARG	1	0.756	0.968	11.737	-0.346	-0.346	0.000	0.000	0.000	0.000
55	E	34	ASN	0	0.091	-0.057	7.224	0.018	0.018	0.000	0.000	0.000	0.000
56	E	34	ASN	0	-0.072	0.082	4.713	0.129	0.240	-0.001	-0.002	-0.108	0.000
57	E	35	GLU	0	0.142	-0.125	7.334	0.468	0.468	0.000	0.000	0.000	0.000
58	E	35	GLU	-1	-0.931	-0.787	8.505	0.329	0.329	0.000	0.000	0.000	0.000
59	E	36	LEU	0	0.043	-0.140	8.304	0.042	0.042	0.000	0.000	0.000	0.000
60	E	36	LEU	0	-0.062	0.134	12.336	-0.006	-0.006	0.000	0.000	0.000	0.000
61	E	37	ILE	0	0.100	-0.094	10.411	-0.066	-0.066	0.000	0.000	0.000	0.000
62	E	37	ILE	0	-0.089	0.099	9.560	0.010	0.010	0.000	0.000	0.000	0.000
63	E	38	SER	0	0.049	-0.077	6.547	-0.089	-0.089	0.000	0.000	0.000	0.000
64	E	38	SER	0	-0.032	0.081	4.972	-0.236	-0.236	0.000	0.000	0.000	0.000
65	E	39	GLN	0	0.048	-0.136	7.916	-0.023	-0.023	0.000	0.000	0.000	0.000
66	E	39	GLN	0	-0.023	0.142	10.541	-0.014	-0.014	0.000	0.000	0.000	0.000
67	E	40	ALA	0	0.058	-0.113	10.574	-0.111	-0.111	0.000	0.000	0.000	0.000
68	E	40	ALA	0	-0.046	0.126	12.958	-0.010	-0.010	0.000	0.000	0.000	0.000
69	E	41	VAL	0	0.066	-0.114	11.133	-0.194	-0.194	0.000	0.000	0.000	0.000
70	E	41	VAL	0	-0.075	0.112	10.134	0.022	0.022	0.000	0.000	0.000	0.000
71	E	42	ARG	0	0.138	-0.065	11.076	-0.097	-0.097	0.000	0.000	0.000	0.000
72	E	42	ARG	1	0.823	1.053	6.439	-1.443	-1.443	0.000	0.000	0.000	0.000
73	E	43	ALA	0	0.116	-0.101	12.116	-0.096	-0.096	0.000	0.000	0.000	0.000
74	E	43	ALA	0	-0.052	0.128	15.386	-0.005	-0.005	0.000	0.000	0.000	0.000
75	E	44	TYR	0	0.105	-0.078	15.274	-0.081	-0.081	0.000	0.000	0.000	0.000
76	E	44	TYR	0	-0.073	0.108	15.636	-0.026	-0.026	0.000	0.000	0.000	0.000
77	E	45	VAL	0	0.038	-0.119	14.790	-0.085	-0.085	0.000	0.000	0.000	0.000
78	E	45	VAL	0	-0.047	0.123	13.521	0.007	0.007	0.000	0.000	0.000	0.000
79	E	46	SER	0	0.058	-0.089	15.783	-0.058	-0.058	0.000	0.000	0.000	0.000
80	E	46	SER	0	-0.039	0.070	15.093	-0.020	-0.020	0.000	0.000	0.000	0.000
81	E	47	GLU	0	0.111	-0.066	17.393	-0.052	-0.052	0.000	0.000	0.000	0.000
82	E	47	GLU	-1	-0.924	-0.778	19.717	0.202	0.202	0.000	0.000	0.000	0.000
83	E	48	ARG	0	0.004	-0.149	19.551	-0.041	-0.041	0.000	0.000	0.000	0.000
84	E	48	ARG	1	0.843	1.054	19.316	-0.259	-0.259	0.000	0.000	0.000	0.000
85	E	49	THR	0	0.077	-0.068	19.358	-0.028	-0.028	0.000	0.000	0.000	0.000
86	E	49	THR	0	-0.071	0.057	18.066	-0.002	-0.002	0.000	0.000	0.000	0.000
87	E	50	THR	0	0.019	-0.082	20.665	-0.028	-0.028	0.000	0.000	0.000	0.000
88	E	50	THR	0	-0.061	0.055	20.828	-0.010	-0.010	0.000	0.000	0.000	0.000
89	E	51	ARG	0	0.070	-0.083	22.823	-0.023	-0.023	0.000	0.000	0.000	0.000
90	E	51	ARG	1	0.778	0.988	24.511	-0.179	-0.179	0.000	0.000	0.000	0.000
91	E	52	HIS	0	0.100	-0.069	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
92	E	52	HIS	0	-0.084	0.097	23.623	0.009	0.009	0.000	0.000	0.000	0.000
93	E	53	ASN	0	0.144	-0.067	24.553	-0.012	-0.012	0.000	0.000	0.000	0.000
94	E	53	ASN	0	-0.115	0.067	21.961	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	54	ARG	0	0.061	-0.127	25.947	-0.014	-0.014	0.000	0.000	0.000	0.000
96	E	54	ARG	1	0.877	1.061	25.750	-0.082	-0.082	0.000	0.000	0.000	0.000
97	E	55	ASP	0	0.044	-0.080	28.529	-0.011	-0.011	0.000	0.000	0.000	0.000
98	E	55	ASP	-1	-0.841	-0.773	29.484	0.088	0.088	0.000	0.000	0.000	0.000
99	E	56	LEU	0	0.034	-0.119	28.981	-0.006	-0.006	0.000	0.000	0.000	0.000
100	E	56	LEU	0	-0.060	0.115	26.644	-0.001	-0.001	0.000	0.000	0.000	0.000
101	E	57	MET	0	0.083	-0.070	30.006	-0.007	-0.007	0.000	0.000	0.000	0.000
102	E	57	MET	0	-0.099	0.070	29.137	0.003	0.003	0.000	0.000	0.000	0.000
103	E	58	ARG	0	0.132	-0.056	31.664	-0.007	-0.007	0.000	0.000	0.000	0.000
104	E	58	ARG	1	0.738	0.976	33.762	-0.070	-0.070	0.000	0.000	0.000	0.000
105	E	59	ARG	0	0.082	-0.094	33.811	-0.005	-0.005	0.000	0.000	0.000	0.000
106	E	59	ARG	1	0.780	1.031	32.366	-0.073	-0.073	0.000	0.000	0.000	0.000
107	E	60	GLY	0	0.069	-0.078	34.208	-0.003	-0.003	0.000	0.000	0.000	0.000
108	E	61	TYR	0	0.101	0.013	35.555	-0.005	-0.005	0.000	0.000	0.000	0.000
109	E	61	TYR	0	-0.096	0.075	33.906	0.001	0.001	0.000	0.000	0.000	0.000
110	E	62	MET	0	0.074	-0.090	37.675	-0.004	-0.004	0.000	0.000	0.000	0.000
111	E	62	MET	0	-0.118	0.062	38.809	0.003	0.003	0.000	0.000	0.000	0.000
112	E	63	GLU	0	0.027	-0.116	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	63	GLU	-1	-0.988	-0.846	37.171	0.042	0.042	0.000	0.000	0.000	0.000
114	E	64	MET	0	0.044	-0.130	39.781	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	64	MET	0	-0.072	0.126	38.212	-0.002	-0.002	0.000	0.000	0.000	0.000
116	E	65	ALA	0	0.102	-0.092	41.109	-0.004	-0.004	0.000	0.000	0.000	0.000
117	E	65	ALA	0	-0.073	0.115	43.169	0.000	0.000	0.000	0.000	0.000	0.000
118	E	66	LYS	0	0.111	-0.072	43.794	-0.002	-0.002	0.000	0.000	0.000	0.000
119	E	66	LYS	1	0.859	1.052	46.425	-0.015	-0.015	0.000	0.000	0.000	0.000
120	E	67	ILE	0	0.055	-0.101	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
121	E	67	ILE	0	-0.057	0.093	42.575	0.000	0.000	0.000	0.000	0.000	0.000
122	E	68	ASN	0	0.109	-0.071	43.210	-0.002	-0.002	0.000	0.000	0.000	0.000
123	E	68	ASN	0	-0.095	0.061	41.079	0.002	0.002	0.000	0.000	0.000	0.000
124	E	69	LEU	0	0.149	-0.064	44.438	-0.002	-0.002	0.000	0.000	0.000	0.000
125	E	69	LEU	0	-0.092	0.101	47.260	0.000	0.000	0.000	0.000	0.000	0.000
126	E	70	ASN	0	0.129	-0.056	47.621	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	70	ASN	0	-0.138	0.045	49.019	0.001	0.001	0.000	0.000	0.000	0.000
128	E	71	ILE	0	0.076	-0.101	47.526	-0.001	-0.001	0.000	0.000	0.000	0.000
129	E	71	ILE	0	-0.090	0.090	44.058	0.000	0.000	0.000	0.000	0.000	0.000
130	E	72	SER	0	0.024	-0.087	47.859	-0.002	-0.002	0.000	0.000	0.000	0.000
131	E	72	SER	0	-0.023	0.073	46.805	0.001	0.001	0.000	0.000	0.000	0.000
132	E	73	SER	0	-0.036	-0.083	48.518	-0.001	-0.001	0.000	0.000	0.000	0.000
133	E	73	SER	0	-0.068	0.053	51.283	0.000	0.000	0.000	0.000	0.000	0.000
134	E	74	GLU	0	0.117	-0.102	51.876	-0.001	-0.001	0.000	0.000	0.000	0.000
135	E	74	GLU	-1	-1.054	-0.860	51.303	0.004	0.004	0.000	0.000	0.000	0.000
136	E	75	ALA	0	0.053	-0.104	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
137	E	75	ALA	0	-0.083	0.098	49.867	0.000	0.000	0.000	0.000	0.000	0.000
138	E	76	HIS	0	0.063	-0.075	52.025	-0.001	-0.001	0.000	0.000	0.000	0.000
139	E	76	HIS	0	-0.141	0.048	52.341	0.001	0.001	0.000	0.000	0.000	0.000
140	E	77	PHE	0	0.134	-0.085	53.366	0.000	0.000	0.000	0.000	0.000	0.000
141	E	77	PHE	0	-0.102	0.077	57.271	0.000	0.000	0.000	0.000	0.000	0.000
142	E	78	ALA	0	0.097	-0.076	53.600	0.000	0.000	0.000	0.000	0.000	0.000
143	E	78	ALA	0	-0.108	0.072	52.749	0.000	0.000	0.000	0.000	0.000	0.000
144	E	79	GLU	0	0.018	-0.151	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
145	E	79	GLU	-1	-0.915	-0.844	48.811	0.005	0.005	0.000	0.000	0.000	0.000
146	E	80	CYS	0	0.110	-0.097	52.431	-0.001	-0.001	0.000	0.000	0.000	0.000
147	E	80	CYS	0	-0.162	0.093	55.915	0.001	0.001	0.000	0.000	0.000	0.000
148	E	81	GLU	0	0.130	-0.058	55.542	0.000	0.000	0.000	0.000	0.000	0.000
149	E	81	GLU	-1	-1.063	-0.888	56.721	-0.002	-0.002	0.000	0.000	0.000	0.000
150	E	82	ALA	0	0.001	-0.095	53.122	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	82	ALA	0	-0.122	0.068	52.542	0.000	0.000	0.000	0.000	0.000	0.000
152	E	83	GLU	0	-0.202	-0.259	53.356	-0.002	-0.002	0.000	0.000	0.000	0.000
153	E	83	GLU	-1	-0.848	-0.859	54.463	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:6:ALA)