FMO DATABASE

FMODB ID: LQJV9

Calculation Name: 4L8R-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L8R

Chain ID: C

ChEMBL ID:

UniProt ID: Q8IV48

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	OptHSide
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	139
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-503677.122166
FMO2-HF: Nuclear repulsion	472701.424116
FMO2-HF: Total energy	-30975.69805
FMO2-MP2: Total energy	-31068.140206

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(C:127:ASP)

Summations of interaction energy for fragment #1(C:127: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.
2.004	5.988	0.107	-2.369	-1.724	0.011

Interaction energy analysis for fragmet #1(C:127:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : -0.010

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	C	128	PHE	0	-0.128	0.039	3.159	-0.913	0.040	0.126	-0.490	-0.588	0.001
5	C	129	GLU	0	0.130	-0.133	3.811	-3.932	-1.046	-0.018	-1.824	-1.046	0.010
6	C	129	GLU	-1	-0.912	-0.796	8.232	-2.070	-2.070	0.000	0.000	0.000	0.000
7	C	130	THR	0	-0.016	-0.106	7.174	0.469	0.469	0.000	0.000	0.000	0.000
8	C	130	THR	0	0.019	0.117	6.157	0.219	0.219	0.000	0.000	0.000	0.000
9	C	131	ASP	0	0.133	-0.064	8.677	0.269	0.269	0.000	0.000	0.000	0.000
10	C	131	ASP	-1	-0.882	-0.790	11.060	-0.961	-0.961	0.000	0.000	0.000	0.000
11	C	132	GLU	0	0.152	-0.108	11.610	-0.005	-0.005	0.000	0.000	0.000	0.000
12	C	132	GLU	-1	-0.938	-0.808	15.064	-0.499	-0.499	0.000	0.000	0.000	0.000
13	C	133	SER	0	0.003	-0.100	14.793	0.074	0.074	0.000	0.000	0.000	0.000
14	C	133	SER	0	-0.034	0.050	15.681	0.022	0.022	0.000	0.000	0.000	0.000
15	C	134	VAL	0	-0.005	-0.143	13.518	0.121	0.121	0.000	0.000	0.000	0.000
16	C	134	VAL	0	-0.098	0.097	12.400	0.016	0.016	0.000	0.000	0.000	0.000
17	C	135	LEU	0	0.062	-0.121	13.880	0.060	0.060	0.000	0.000	0.000	0.000
18	C	135	LEU	0	-0.061	0.138	10.728	0.037	0.037	0.000	0.000	0.000	0.000
19	C	136	MET	0	0.081	-0.146	14.511	0.071	0.071	0.000	0.000	0.000	0.000
20	C	136	MET	0	-0.063	0.140	17.976	0.024	0.024	0.000	0.000	0.000	0.000
21	C	137	ARG	0	0.121	-0.073	17.895	0.071	0.071	0.000	0.000	0.000	0.000
22	C	137	ARG	1	0.825	1.062	15.729	0.657	0.657	0.000	0.000	0.000	0.000
23	C	138	ARG	0	0.021	-0.106	16.071	0.067	0.067	0.000	0.000	0.000	0.000
24	C	138	ARG	1	0.763	0.983	10.374	1.166	1.166	0.000	0.000	0.000	0.000
25	C	139	GLN	0	0.115	-0.108	17.570	0.047	0.047	0.000	0.000	0.000	0.000
26	C	139	GLN	0	-0.062	0.125	17.886	-0.023	-0.023	0.000	0.000	0.000	0.000
27	C	140	LYS	0	0.092	-0.076	19.126	0.046	0.046	0.000	0.000	0.000	0.000
28	C	140	LYS	1	0.895	1.090	22.267	0.250	0.250	0.000	0.000	0.000	0.000
29	C	141	GLN	0	0.011	-0.115	21.121	0.041	0.041	0.000	0.000	0.000	0.000
30	C	141	GLN	0	-0.067	0.084	19.363	-0.038	-0.038	0.000	0.000	0.000	0.000
31	C	142	ILE	0	0.146	-0.078	20.525	0.028	0.028	0.000	0.000	0.000	0.000
32	C	142	ILE	0	-0.121	0.088	17.158	0.002	0.002	0.000	0.000	0.000	0.000
33	C	143	ASN	0	0.099	-0.075	21.711	0.030	0.030	0.000	0.000	0.000	0.000
34	C	143	ASN	0	-0.077	0.094	23.008	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	144	TYR	0	0.094	-0.063	24.551	0.022	0.022	0.000	0.000	0.000	0.000
36	C	144	TYR	0	-0.082	0.072	25.570	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	145	GLY	0	-0.049	-0.135	25.093	0.014	0.014	0.000	0.000	0.000	0.000
38	C	146	LYS	0	0.148	0.026	25.477	0.016	0.016	0.000	0.000	0.000	0.000
39	C	146	LYS	1	0.799	1.031	21.552	0.122	0.122	0.000	0.000	0.000	0.000
40	C	147	ASN	0	0.020	-0.059	26.843	0.014	0.014	0.000	0.000	0.000	0.000
41	C	147	ASN	0	-0.136	0.045	28.321	0.001	0.001	0.000	0.000	0.000	0.000
42	C	148	THR	0	0.086	-0.053	29.804	0.002	0.002	0.000	0.000	0.000	0.000
43	C	148	THR	0	-0.094	0.034	29.731	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	149	ILE	0	0.137	-0.099	31.724	0.000	0.000	0.000	0.000	0.000	0.000
45	C	149	ILE	0	-0.005	0.147	35.780	0.000	0.000	0.000	0.000	0.000	0.000
46	C	150	ALA	0	0.153	-0.098	32.746	0.009	0.009	0.000	0.000	0.000	0.000
47	C	150	ALA	0	-0.086	0.125	31.767	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	151	TYR	0	0.074	-0.097	28.911	0.008	0.008	0.000	0.000	0.000	0.000
49	C	151	TYR	0	-0.033	0.108	24.716	-0.008	-0.008	0.000	0.000	0.000	0.000
50	C	152	ASP	0	0.120	-0.081	29.772	0.004	0.004	0.000	0.000	0.000	0.000
51	C	152	ASP	-1	-0.934	-0.815	32.429	-0.053	-0.053	0.000	0.000	0.000	0.000
52	C	153	ARG	0	0.009	-0.118	32.098	0.008	0.008	0.000	0.000	0.000	0.000
53	C	153	ARG	1	0.857	1.038	34.098	0.040	0.040	0.000	0.000	0.000	0.000
54	C	154	TYR	0	0.150	-0.036	29.901	0.009	0.009	0.000	0.000	0.000	0.000
55	C	154	TYR	0	-0.170	0.023	24.859	0.004	0.004	0.000	0.000	0.000	0.000
56	C	155	ILE	0	0.030	-0.120	29.398	0.009	0.009	0.000	0.000	0.000	0.000
57	C	155	ILE	0	-0.126	0.068	27.446	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	156	LYS	0	0.119	-0.045	30.067	0.007	0.007	0.000	0.000	0.000	0.000
59	C	156	LYS	1	0.744	0.985	34.168	0.042	0.042	0.000	0.000	0.000	0.000
60	C	157	GLU	0	-0.008	-0.120	33.772	0.007	0.007	0.000	0.000	0.000	0.000
61	C	157	GLU	-1	-0.965	-0.812	33.528	-0.026	-0.026	0.000	0.000	0.000	0.000
62	C	158	VAL	0	0.134	0.169	30.044	0.015	0.015	0.000	0.000	0.000	0.000
63	C	158	VAL	0	0.006	-0.041	28.203	0.000	0.000	0.000	0.000	0.000	0.000
64	C	159	PRO	0	0.066	-0.096	29.126	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	160	ARG	0	-0.131	-0.160	24.810	0.001	0.001	0.000	0.000	0.000	0.000
66	C	160	ARG	1	0.828	1.044	22.108	0.024	0.024	0.000	0.000	0.000	0.000
67	C	161	HIS	0	0.122	-0.066	23.823	0.007	0.007	0.000	0.000	0.000	0.000
68	C	161	HIS	0	-0.018	0.105	26.891	0.003	0.003	0.000	0.000	0.000	0.000
69	C	162	LEU	0	-0.005	-0.091	22.789	-0.017	-0.017	0.000	0.000	0.000	0.000
70	C	162	LEU	0	-0.034	0.114	19.664	0.003	0.003	0.000	0.000	0.000	0.000
71	C	163	ARG	0	0.107	-0.100	23.987	0.015	0.015	0.000	0.000	0.000	0.000
72	C	163	ARG	1	0.873	1.044	27.886	-0.063	-0.063	0.000	0.000	0.000	0.000
73	C	164	GLN	0	0.002	-0.110	26.757	0.000	0.000	0.000	0.000	0.000	0.000
74	C	164	GLN	0	-0.079	0.090	28.709	-0.007	-0.007	0.000	0.000	0.000	0.000
75	C	165	PRO	0	0.019	-0.084	23.807	-0.007	-0.007	0.000	0.000	0.000	0.000
76	C	166	GLY	0	0.016	0.001	23.720	0.013	0.013	0.000	0.000	0.000	0.000
77	C	167	ILE	0	0.089	0.003	24.055	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	167	ILE	0	-0.025	0.129	27.398	0.000	0.000	0.000	0.000	0.000	0.000
79	C	168	HIS	0	0.074	-0.092	26.094	-0.015	-0.015	0.000	0.000	0.000	0.000
80	C	168	HIS	0	-0.071	0.109	25.875	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	169	PRO	0	0.059	-0.068	23.840	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	170	LYS	0	0.114	0.011	19.841	0.010	0.010	0.000	0.000	0.000	0.000
83	C	170	LYS	1	0.885	1.099	15.522	0.121	0.121	0.000	0.000	0.000	0.000
84	C	171	THR	0	0.000	-0.095	19.511	-0.020	-0.020	0.000	0.000	0.000	0.000
85	C	171	THR	0	-0.047	0.079	18.512	0.013	0.013	0.000	0.000	0.000	0.000
86	C	172	PRO	0	-0.010	-0.087	16.258	0.011	0.011	0.000	0.000	0.000	0.000
87	C	173	ASN	0	0.152	0.038	12.478	0.008	0.008	0.000	0.000	0.000	0.000
88	C	173	ASN	0	-0.105	0.078	10.977	-0.102	-0.102	0.000	0.000	0.000	0.000
89	C	174	LYS	0	0.134	-0.101	12.014	-0.100	-0.100	0.000	0.000	0.000	0.000
90	C	174	LYS	1	0.841	1.057	12.858	0.414	0.414	0.000	0.000	0.000	0.000
91	C	175	PHE	0	0.108	-0.088	9.152	-0.186	-0.186	0.000	0.000	0.000	0.000
92	C	175	PHE	0	-0.041	0.126	8.180	0.083	0.083	0.000	0.000	0.000	0.000
93	C	176	LYS	0	0.126	-0.068	7.215	-0.498	-0.498	0.000	0.000	0.000	0.000
94	C	176	LYS	1	0.850	1.064	7.233	0.254	0.254	0.000	0.000	0.000	0.000
95	C	177	LYS	0	0.057	-0.148	6.506	0.223	0.223	0.000	0.000	0.000	0.000
96	C	177	LYS	1	0.817	1.085	4.309	4.788	4.933	-0.001	-0.055	-0.090	0.000
97	C	178	TYR	0	0.031	-0.106	7.742	0.239	0.239	0.000	0.000	0.000	0.000
98	C	178	TYR	0	-0.077	0.100	11.730	0.037	0.037	0.000	0.000	0.000	0.000
99	C	179	SER	0	0.093	-0.016	11.048	-0.102	-0.102	0.000	0.000	0.000	0.000
100	C	179	SER	0	0.014	0.071	13.754	0.037	0.037	0.000	0.000	0.000	0.000
101	C	180	ARG	0	0.136	-0.098	13.733	0.025	0.025	0.000	0.000	0.000	0.000
102	C	180	ARG	1	0.826	1.044	17.141	0.465	0.465	0.000	0.000	0.000	0.000
103	C	181	ARG	0	0.021	-0.125	16.816	0.033	0.033	0.000	0.000	0.000	0.000
104	C	181	ARG	1	0.940	1.100	18.410	0.328	0.328	0.000	0.000	0.000	0.000
105	C	182	SER	0	0.140	-0.038	15.397	0.070	0.070	0.000	0.000	0.000	0.000
106	C	182	SER	0	-0.049	0.067	14.536	0.003	0.003	0.000	0.000	0.000	0.000
107	C	183	TRP	0	0.079	-0.097	15.792	0.066	0.066	0.000	0.000	0.000	0.000
108	C	183	TRP	0	-0.134	0.086	14.075	-0.046	-0.046	0.000	0.000	0.000	0.000
109	C	184	ASP	0	0.128	-0.077	16.395	0.042	0.042	0.000	0.000	0.000	0.000
110	C	184	ASP	-1	-0.905	-0.787	19.958	-0.433	-0.433	0.000	0.000	0.000	0.000
111	C	185	GLN	0	0.108	-0.091	19.748	0.038	0.038	0.000	0.000	0.000	0.000
112	C	185	GLN	0	-0.059	0.115	19.835	0.016	0.016	0.000	0.000	0.000	0.000
113	C	186	GLN	0	0.068	-0.097	18.037	0.047	0.047	0.000	0.000	0.000	0.000
114	C	186	GLN	0	-0.084	0.077	14.003	0.030	0.030	0.000	0.000	0.000	0.000
115	C	187	ILE	0	0.061	-0.104	19.532	0.043	0.043	0.000	0.000	0.000	0.000
116	C	187	ILE	0	-0.110	0.103	18.995	0.001	0.001	0.000	0.000	0.000	0.000
117	C	188	LYS	0	0.093	-0.086	21.298	0.026	0.026	0.000	0.000	0.000	0.000
118	C	188	LYS	1	0.864	1.063	24.141	0.181	0.181	0.000	0.000	0.000	0.000
119	C	189	LEU	0	0.060	-0.123	23.249	0.019	0.019	0.000	0.000	0.000	0.000
120	C	189	LEU	0	-0.050	0.113	21.871	0.001	0.001	0.000	0.000	0.000	0.000
121	C	190	TRP	0	0.093	-0.056	22.402	0.026	0.026	0.000	0.000	0.000	0.000
122	C	190	TRP	0	-0.087	0.070	21.522	-0.014	-0.014	0.000	0.000	0.000	0.000
123	C	191	LYS	0	0.092	-0.095	23.640	0.019	0.019	0.000	0.000	0.000	0.000
124	C	191	LYS	1	0.782	1.022	25.022	0.175	0.175	0.000	0.000	0.000	0.000
125	C	192	VAL	0	0.051	-0.104	26.506	0.011	0.011	0.000	0.000	0.000	0.000
126	C	192	VAL	0	-0.070	0.105	27.968	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	193	ALA	0	0.168	-0.067	26.803	0.011	0.011	0.000	0.000	0.000	0.000
128	C	193	ALA	0	-0.098	0.100	26.029	0.000	0.000	0.000	0.000	0.000	0.000
129	C	194	LEU	0	0.069	-0.133	27.653	0.015	0.015	0.000	0.000	0.000	0.000
130	C	194	LEU	0	-0.112	0.088	25.623	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	195	HIS	0	0.077	-0.030	28.923	0.008	0.008	0.000	0.000	0.000	0.000
132	C	195	HIS	1	0.670	0.909	31.101	0.098	0.098	0.000	0.000	0.000	0.000
133	C	196	PHE	0	0.156	-0.051	31.528	0.001	0.001	0.000	0.000	0.000	0.000
134	C	196	PHE	0	-0.071	0.087	31.684	0.000	0.000	0.000	0.000	0.000	0.000
135	C	197	TRP	0	0.039	-0.089	33.241	0.006	0.006	0.000	0.000	0.000	0.000
136	C	197	TRP	0	-0.194	0.025	29.663	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	198	ASP	0	-0.021	-0.108	34.929	0.003	0.003	0.000	0.000	0.000	0.000
138	C	198	ASP	-1	-0.883	-0.839	35.021	-0.076	-0.076	0.000	0.000	0.000	0.000
139	C	199	PRO	0	0.044	-0.049	35.804	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:127:ASP)