FMO DATABASE

FMODB ID: LQMQ9

Calculation Name: 4MO0-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q57902

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptAll
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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-527449.688316
FMO2-HF: Nuclear repulsion	495534.224091
FMO2-HF: Total energy	-31915.464226
FMO2-MP2: Total energy	-32006.861259

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(A:24:GLU)

Summations of interaction energy for fragment #1(A:24: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.
6.002	7.654	-0.01	-0.848	-0.795	0.002

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.196 / q_NPA : 0.052

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	A	25	GLN	0	-0.065	0.110	4.716	0.191	0.470	0.000	-0.114	-0.166	0.000
5	A	26	LYS	0	0.105	-0.079	3.871	-0.158	0.987	-0.007	-0.659	-0.478	0.002
6	A	26	LYS	1	0.736	0.977	4.182	4.663	4.845	-0.001	-0.075	-0.107	0.000
7	A	27	ILE	0	0.145	-0.083	5.936	0.035	0.081	-0.002	0.000	-0.044	0.000
8	A	27	ILE	0	-0.077	0.117	7.852	0.035	0.035	0.000	0.000	0.000	0.000
9	A	28	LYS	0	0.021	-0.119	9.123	-0.138	-0.138	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.728	0.998	8.710	1.144	1.144	0.000	0.000	0.000	0.000
11	A	29	ILE	0	0.144	-0.089	12.396	0.083	0.083	0.000	0.000	0.000	0.000
12	A	29	ILE	0	-0.099	0.122	13.910	0.008	0.008	0.000	0.000	0.000	0.000
13	A	30	TYR	0	0.025	-0.094	15.778	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	30	TYR	0	-0.121	0.041	16.250	0.004	0.004	0.000	0.000	0.000	0.000
15	A	31	VAL	0	0.078	-0.082	18.952	0.035	0.035	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.062	0.097	22.921	0.001	0.001	0.000	0.000	0.000	0.000
17	A	32	THR	0	0.023	-0.068	22.622	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	32	THR	0	-0.015	0.060	23.131	0.003	0.003	0.000	0.000	0.000	0.000
19	A	33	LYS	0	0.107	-0.094	24.875	0.019	0.019	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.864	1.084	29.264	0.070	0.070	0.000	0.000	0.000	0.000
21	A	34	ARG	0	0.123	-0.070	28.524	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	34	ARG	1	0.784	0.992	23.976	0.067	0.067	0.000	0.000	0.000	0.000
23	A	35	ARG	0	0.146	-0.078	29.434	0.006	0.006	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.842	1.072	32.570	0.083	0.083	0.000	0.000	0.000	0.000
25	A	36	PHE	0	-0.067	-0.126	32.875	0.003	0.003	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.010	0.125	35.866	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.077	-0.074	31.998	0.008	0.008	0.000	0.000	0.000	0.000
28	A	38	LYS	0	0.039	0.005	32.033	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.922	1.057	32.056	0.014	0.014	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.125	-0.097	28.591	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.105	0.095	27.234	0.001	0.001	0.000	0.000	0.000	0.000
32	A	40	MET	0	-0.003	-0.119	25.593	0.017	0.017	0.000	0.000	0.000	0.000
33	A	40	MET	0	-0.060	0.102	24.892	0.006	0.006	0.000	0.000	0.000	0.000
34	A	41	THR	0	0.128	-0.046	22.275	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.092	0.037	20.260	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	ILE	0	0.028	-0.103	19.557	0.038	0.038	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.103	0.093	17.898	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.079	-0.105	15.634	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.072	0.110	14.032	0.012	0.012	0.000	0.000	0.000	0.000
40	A	44	GLU	0	0.082	-0.089	13.289	0.094	0.094	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.856	-0.773	12.360	-0.464	-0.464	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.038	-0.097	9.191	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.068	0.005	7.839	0.043	0.043	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.067	0.071	10.620	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	47	ASP	0	0.128	-0.081	8.355	-0.429	-0.429	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.888	-0.759	7.278	1.844	1.844	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.012	-0.067	9.154	0.081	0.081	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.063	0.025	12.406	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.002	-0.092	11.623	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.057	0.032	10.768	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.003	-0.109	11.406	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.072	0.094	10.340	0.051	0.051	0.000	0.000	0.000	0.000
53	A	51	ILE	0	0.066	-0.119	12.490	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	51	ILE	0	-0.125	0.094	9.948	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	52	ASP	0	0.135	-0.067	13.809	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	52	ASP	-1	-0.862	-0.793	18.526	0.361	0.361	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.080	-0.138	16.957	0.000	0.000	0.000	0.000	0.000	0.000
58	A	53	LEU	0	-0.054	0.130	14.230	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	54	LYS	0	0.065	-0.081	17.809	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	54	LYS	1	0.813	0.998	20.774	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	55	GLU	0	0.106	-0.088	21.228	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	55	GLU	-1	-0.838	-0.753	20.773	0.291	0.291	0.000	0.000	0.000	0.000
63	A	56	LEU	0	0.066	-0.106	17.898	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	56	LEU	0	-0.059	0.124	15.203	0.001	0.001	0.000	0.000	0.000	0.000
65	A	57	ALA	0	0.122	-0.106	19.381	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	57	ALA	0	-0.068	0.105	20.850	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	58	LYS	0	0.046	-0.104	21.496	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	58	LYS	1	0.758	1.006	24.431	-0.242	-0.242	0.000	0.000	0.000	0.000
69	A	59	LYS	0	0.096	-0.094	22.058	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	59	LYS	1	0.779	1.008	20.630	-0.335	-0.335	0.000	0.000	0.000	0.000
71	A	60	LEU	0	0.087	-0.085	20.950	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	60	LEU	0	-0.083	0.081	17.504	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	61	LYS	0	0.088	-0.098	22.097	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	61	LYS	1	0.755	1.010	24.832	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	62	ASP	0	0.088	-0.081	25.609	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	62	ASP	-1	-0.989	-0.859	26.128	0.160	0.160	0.000	0.000	0.000	0.000
77	A	63	ILE	0	0.039	-0.095	24.059	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	63	ILE	0	-0.131	0.089	22.447	0.000	0.000	0.000	0.000	0.000	0.000
79	A	64	CYS	0	0.120	-0.103	25.405	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	64	CYS	0	-0.366	0.132	24.573	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	65	ALA	0	0.143	-0.085	26.367	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	65	ALA	0	-0.090	0.121	30.589	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	66	CYS	0	-0.011	-0.115	28.452	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	67	GLY	0	0.094	-0.086	28.617	0.011	0.011	0.000	0.000	0.000	0.000
85	A	68	GLY	0	0.046	-0.015	25.558	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	69	THR	0	-0.059	-0.013	24.295	0.019	0.019	0.000	0.000	0.000	0.000
87	A	69	THR	0	0.017	0.084	24.233	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	70	VAL	0	0.126	-0.081	20.726	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	70	VAL	0	-0.058	0.138	19.223	0.003	0.003	0.000	0.000	0.000	0.000
90	A	71	LYS	0	0.073	-0.095	20.327	0.002	0.002	0.000	0.000	0.000	0.000
91	A	71	LYS	1	0.706	0.997	21.335	0.048	0.048	0.000	0.000	0.000	0.000
92	A	72	ASP	0	0.107	-0.020	19.595	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	72	ASP	-1	-0.950	-0.878	18.929	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	73	ASN	0	0.071	-0.061	15.156	0.039	0.039	0.000	0.000	0.000	0.000
95	A	73	ASN	0	-0.064	0.083	14.182	0.062	0.062	0.000	0.000	0.000	0.000
96	A	74	THR	0	0.015	-0.081	14.708	0.007	0.007	0.000	0.000	0.000	0.000
97	A	74	THR	0	-0.065	0.025	15.527	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	75	ILE	0	0.100	-0.088	16.867	0.026	0.026	0.000	0.000	0.000	0.000
99	A	75	ILE	0	-0.078	0.109	17.011	0.003	0.003	0.000	0.000	0.000	0.000
100	A	76	GLU	0	0.056	-0.108	19.078	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	76	GLU	-1	-0.860	-0.765	21.243	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	77	LEU	0	0.043	-0.124	22.102	0.021	0.021	0.000	0.000	0.000	0.000
103	A	77	LEU	0	-0.026	0.119	21.189	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	78	GLN	0	0.132	-0.095	24.448	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	78	GLN	0	-0.117	0.108	28.403	0.004	0.004	0.000	0.000	0.000	0.000
106	A	79	GLY	0	0.007	-0.091	27.826	0.009	0.009	0.000	0.000	0.000	0.000
107	A	80	ASP	0	0.118	0.010	25.028	0.000	0.000	0.000	0.000	0.000	0.000
108	A	80	ASP	-1	-0.902	-0.802	24.267	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	81	HIS	0	-0.007	-0.128	23.626	0.004	0.004	0.000	0.000	0.000	0.000
110	A	81	HIS	0	0.005	0.136	23.019	0.009	0.009	0.000	0.000	0.000	0.000
111	A	82	ARG	0	0.119	-0.081	19.830	0.033	0.033	0.000	0.000	0.000	0.000
112	A	82	ARG	1	0.809	0.993	19.428	0.127	0.127	0.000	0.000	0.000	0.000
113	A	83	LYS	0	0.119	-0.056	19.062	0.012	0.012	0.000	0.000	0.000	0.000
114	A	83	LYS	1	0.909	1.052	21.188	0.051	0.051	0.000	0.000	0.000	0.000
115	A	84	LYS	0	0.025	-0.072	20.393	0.015	0.015	0.000	0.000	0.000	0.000
116	A	84	LYS	1	0.814	1.001	22.874	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	85	VAL	0	0.133	-0.070	18.875	0.032	0.032	0.000	0.000	0.000	0.000
118	A	85	VAL	0	-0.094	0.095	16.772	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	86	ALA	0	0.146	-0.069	15.556	0.063	0.063	0.000	0.000	0.000	0.000
120	A	86	ALA	0	-0.100	0.080	15.997	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	87	GLU	0	0.093	-0.085	15.769	0.056	0.056	0.000	0.000	0.000	0.000
122	A	87	GLU	-1	-0.911	-0.788	17.976	0.134	0.134	0.000	0.000	0.000	0.000
123	A	88	GLU	0	0.104	-0.088	18.289	0.038	0.038	0.000	0.000	0.000	0.000
124	A	88	GLU	-1	-0.871	-0.788	19.120	0.241	0.241	0.000	0.000	0.000	0.000
125	A	89	LEU	0	0.054	-0.104	14.366	0.044	0.044	0.000	0.000	0.000	0.000
126	A	89	LEU	0	-0.102	0.076	13.126	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	90	VAL	0	0.140	-0.077	14.070	0.130	0.130	0.000	0.000	0.000	0.000
128	A	90	VAL	0	-0.113	0.103	13.477	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	91	LYS	0	0.089	-0.081	15.054	0.060	0.060	0.000	0.000	0.000	0.000
130	A	91	LYS	1	0.709	0.970	19.524	-0.253	-0.253	0.000	0.000	0.000	0.000
131	A	92	MET	0	-0.010	-0.111	16.657	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	92	MET	0	-0.140	0.056	15.950	0.003	0.003	0.000	0.000	0.000	0.000
133	A	93	GLY	0	0.020	-0.090	14.241	0.065	0.065	0.000	0.000	0.000	0.000
134	A	94	PHE	0	0.035	0.008	10.300	0.226	0.226	0.000	0.000	0.000	0.000
135	A	94	PHE	0	-0.101	0.071	9.283	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	95	SER	0	0.136	-0.050	8.284	-0.217	-0.217	0.000	0.000	0.000	0.000
137	A	95	SER	0	-0.032	0.073	7.426	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	96	ARG	0	0.141	-0.029	9.444	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	96	ARG	1	0.782	0.968	13.132	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	97	ASP	0	0.037	-0.135	9.743	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	97	ASP	-1	-0.954	-0.833	8.920	0.121	0.121	0.000	0.000	0.000	0.000
142	A	98	SER	0	-0.024	-0.089	6.260	-0.426	-0.426	0.000	0.000	0.000	0.000
143	A	98	SER	0	-0.083	0.036	5.568	0.311	0.311	0.000	0.000	0.000	0.000
144	A	99	ILE	0	0.036	-0.094	7.091	-0.270	-0.270	0.000	0.000	0.000	0.000
145	A	99	ILE	0	-0.101	0.078	9.867	0.005	0.005	0.000	0.000	0.000	0.000
146	A	100	GLU	0	0.123	-0.117	10.466	0.001	0.001	0.000	0.000	0.000	0.000
147	A	100	GLU	-1	-0.926	-0.792	11.495	-0.890	-0.890	0.000	0.000	0.000	0.000
148	A	101	ILE	0	0.022	-0.106	12.920	0.015	0.015	0.000	0.000	0.000	0.000
149	A	101	ILE	0	-0.113	0.078	16.362	0.012	0.012	0.000	0.000	0.000	0.000
150	A	102	ARG	0	-0.066	-0.116	16.611	0.030	0.030	0.000	0.000	0.000	0.000
151	A	102	ARG	1	0.921	0.950	14.441	0.492	0.492	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)