FMO DATABASE

FMODB ID: MR3LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-503868.88239
FMO2-HF: Nuclear repulsion	472895.232454
FMO2-HF: Total energy	-30973.649936
FMO2-MP2: Total energy	-31066.134429

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.
0.538	2.564	0.021	-1.163	-0.885	0.003

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 : 0.141 / q_NPA : -0.012

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	-0.129	0.042	3.630	0.146	0.749	0.038	-0.257	-0.384	0.000
5	C	129	GLU	0	0.146	-0.113	3.811	-2.941	-1.608	-0.016	-0.870	-0.448	0.003
6	C	129	GLU	-1	-1.008	-0.862	8.246	-1.727	-1.727	0.000	0.000	0.000	0.000
7	C	130	THR	0	-0.011	-0.122	7.174	0.599	0.599	0.000	0.000	0.000	0.000
8	C	130	THR	0	0.025	0.115	6.150	0.137	0.137	0.000	0.000	0.000	0.000
9	C	131	ASP	0	0.102	-0.079	8.643	0.257	0.257	0.000	0.000	0.000	0.000
10	C	131	ASP	-1	-0.868	-0.741	11.056	-0.929	-0.929	0.000	0.000	0.000	0.000
11	C	132	GLU	0	0.171	-0.110	11.565	0.059	0.059	0.000	0.000	0.000	0.000
12	C	132	GLU	-1	-0.949	-0.806	15.158	-0.358	-0.358	0.000	0.000	0.000	0.000
13	C	133	SER	0	0.009	-0.082	14.752	0.105	0.105	0.000	0.000	0.000	0.000
14	C	133	SER	0	-0.084	0.005	15.441	0.005	0.005	0.000	0.000	0.000	0.000
15	C	134	VAL	0	-0.006	-0.153	13.459	0.126	0.126	0.000	0.000	0.000	0.000
16	C	134	VAL	0	-0.091	0.112	12.371	0.025	0.025	0.000	0.000	0.000	0.000
17	C	135	LEU	0	0.040	-0.149	13.873	0.082	0.082	0.000	0.000	0.000	0.000
18	C	135	LEU	0	-0.062	0.145	10.636	0.053	0.053	0.000	0.000	0.000	0.000
19	C	136	MET	0	0.069	-0.160	14.511	0.100	0.100	0.000	0.000	0.000	0.000
20	C	136	MET	0	-0.075	0.161	17.961	0.022	0.022	0.000	0.000	0.000	0.000
21	C	137	ARG	0	0.127	-0.084	17.896	0.070	0.070	0.000	0.000	0.000	0.000
22	C	137	ARG	1	0.833	1.065	15.761	0.541	0.541	0.000	0.000	0.000	0.000
23	C	138	ARG	0	0.019	-0.109	16.090	0.051	0.051	0.000	0.000	0.000	0.000
24	C	138	ARG	1	0.785	1.006	10.391	0.730	0.730	0.000	0.000	0.000	0.000
25	C	139	GLN	0	0.116	-0.117	17.570	0.056	0.056	0.000	0.000	0.000	0.000
26	C	139	GLN	0	-0.045	0.155	17.908	0.010	0.010	0.000	0.000	0.000	0.000
27	C	140	LYS	0	0.086	-0.092	19.126	0.047	0.047	0.000	0.000	0.000	0.000
28	C	140	LYS	1	0.897	1.095	22.224	0.167	0.167	0.000	0.000	0.000	0.000
29	C	141	GLN	0	0.038	-0.130	21.122	0.028	0.028	0.000	0.000	0.000	0.000
30	C	141	GLN	0	-0.098	0.096	19.534	-0.028	-0.028	0.000	0.000	0.000	0.000
31	C	142	ILE	0	0.156	-0.083	20.562	0.015	0.015	0.000	0.000	0.000	0.000
32	C	142	ILE	0	-0.130	0.091	17.247	0.007	0.007	0.000	0.000	0.000	0.000
33	C	143	ASN	0	0.094	-0.088	21.711	0.028	0.028	0.000	0.000	0.000	0.000
34	C	143	ASN	0	-0.086	0.086	23.096	0.017	0.017	0.000	0.000	0.000	0.000
35	C	144	TYR	0	0.055	-0.088	24.551	0.015	0.015	0.000	0.000	0.000	0.000
36	C	144	TYR	0	-0.090	0.078	25.466	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	145	GLY	0	-0.063	-0.124	25.092	0.004	0.004	0.000	0.000	0.000	0.000
38	C	146	LYS	0	0.136	0.021	25.480	0.009	0.009	0.000	0.000	0.000	0.000
39	C	146	LYS	1	0.813	1.044	21.120	-0.105	-0.105	0.000	0.000	0.000	0.000
40	C	147	ASN	0	0.061	-0.060	26.852	0.012	0.012	0.000	0.000	0.000	0.000
41	C	147	ASN	0	-0.127	0.057	28.127	0.007	0.007	0.000	0.000	0.000	0.000
42	C	148	THR	0	0.060	-0.054	29.812	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	148	THR	0	-0.084	0.028	29.792	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	149	ILE	0	0.143	-0.085	31.724	0.007	0.007	0.000	0.000	0.000	0.000
45	C	149	ILE	0	-0.008	0.137	35.820	0.000	0.000	0.000	0.000	0.000	0.000
46	C	150	ALA	0	0.125	-0.122	32.897	0.009	0.009	0.000	0.000	0.000	0.000
47	C	150	ALA	0	-0.074	0.137	31.830	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	151	TYR	0	0.089	-0.116	29.143	0.011	0.011	0.000	0.000	0.000	0.000
49	C	151	TYR	0	-0.054	0.112	24.860	0.008	0.008	0.000	0.000	0.000	0.000
50	C	152	ASP	0	0.171	-0.098	30.039	0.016	0.016	0.000	0.000	0.000	0.000
51	C	152	ASP	-1	-0.987	-0.828	30.991	0.050	0.050	0.000	0.000	0.000	0.000
52	C	153	ARG	0	-0.047	-0.141	32.247	0.007	0.007	0.000	0.000	0.000	0.000
53	C	153	ARG	1	0.930	1.066	34.342	-0.049	-0.049	0.000	0.000	0.000	0.000
54	C	154	TYR	0	0.119	-0.056	30.243	0.005	0.005	0.000	0.000	0.000	0.000
55	C	154	TYR	0	-0.141	0.058	25.469	0.009	0.009	0.000	0.000	0.000	0.000
56	C	155	ILE	0	0.055	-0.107	29.754	0.011	0.011	0.000	0.000	0.000	0.000
57	C	155	ILE	0	-0.130	0.085	27.795	0.002	0.002	0.000	0.000	0.000	0.000
58	C	156	LYS	0	0.023	-0.054	30.414	0.010	0.010	0.000	0.000	0.000	0.000
59	C	156	LYS	1	0.833	1.013	34.617	-0.060	-0.060	0.000	0.000	0.000	0.000
60	C	157	GLU	0	0.107	-0.152	34.110	0.006	0.006	0.000	0.000	0.000	0.000
61	C	157	GLU	-1	-1.040	-0.835	33.771	0.086	0.086	0.000	0.000	0.000	0.000
62	C	158	VAL	0	0.004	0.101	30.443	0.014	0.014	0.000	0.000	0.000	0.000
63	C	158	VAL	0	0.010	0.047	28.793	0.002	0.002	0.000	0.000	0.000	0.000
64	C	159	PRO	0	-0.004	-0.152	30.089	0.009	0.009	0.000	0.000	0.000	0.000
65	C	160	ARG	0	-0.004	-0.096	25.868	0.007	0.007	0.000	0.000	0.000	0.000
66	C	160	ARG	1	0.778	1.027	22.547	-0.227	-0.227	0.000	0.000	0.000	0.000
67	C	161	HIS	0	0.132	-0.051	25.049	0.033	0.033	0.000	0.000	0.000	0.000
68	C	161	HIS	0	-0.021	0.107	27.268	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	162	LEU	0	-0.002	-0.092	23.799	-0.032	-0.032	0.000	0.000	0.000	0.000
70	C	162	LEU	0	-0.033	0.107	20.766	0.007	0.007	0.000	0.000	0.000	0.000
71	C	163	ARG	0	0.118	-0.084	25.027	0.018	0.018	0.000	0.000	0.000	0.000
72	C	163	ARG	1	0.858	1.035	29.113	-0.213	-0.213	0.000	0.000	0.000	0.000
73	C	164	GLN	0	0.001	-0.097	27.656	-0.011	-0.011	0.000	0.000	0.000	0.000
74	C	164	GLN	0	-0.104	0.066	29.526	-0.013	-0.013	0.000	0.000	0.000	0.000
75	C	165	PRO	0	0.016	-0.092	25.016	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	166	GLY	0	0.022	0.011	24.198	0.025	0.025	0.000	0.000	0.000	0.000
77	C	167	ILE	0	0.076	-0.004	24.397	0.010	0.010	0.000	0.000	0.000	0.000
78	C	167	ILE	0	-0.015	0.132	27.612	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	168	HIS	0	0.054	-0.119	26.368	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	168	HIS	0	-0.059	0.094	25.977	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	169	PRO	0	0.064	-0.048	24.086	0.022	0.022	0.000	0.000	0.000	0.000
82	C	170	LYS	0	0.141	-0.004	20.197	0.001	0.001	0.000	0.000	0.000	0.000
83	C	170	LYS	1	0.881	1.101	15.546	-0.362	-0.362	0.000	0.000	0.000	0.000
84	C	171	THR	0	-0.015	-0.112	19.830	-0.023	-0.023	0.000	0.000	0.000	0.000
85	C	171	THR	0	-0.024	0.086	18.423	0.005	0.005	0.000	0.000	0.000	0.000
86	C	172	PRO	0	-0.028	-0.075	16.401	0.061	0.061	0.000	0.000	0.000	0.000
87	C	173	ASN	0	0.164	0.024	12.819	-0.042	-0.042	0.000	0.000	0.000	0.000
88	C	173	ASN	0	-0.108	0.086	11.453	-0.057	-0.057	0.000	0.000	0.000	0.000
89	C	174	LYS	0	0.149	-0.115	12.106	-0.020	-0.020	0.000	0.000	0.000	0.000
90	C	174	LYS	1	0.848	1.072	12.874	0.065	0.065	0.000	0.000	0.000	0.000
91	C	175	PHE	0	0.098	-0.096	9.129	-0.322	-0.322	0.000	0.000	0.000	0.000
92	C	175	PHE	0	-0.039	0.137	8.144	0.091	0.091	0.000	0.000	0.000	0.000
93	C	176	LYS	0	0.135	-0.072	7.215	-0.197	-0.197	0.000	0.000	0.000	0.000
94	C	176	LYS	1	0.845	1.062	8.167	-1.079	-1.079	0.000	0.000	0.000	0.000
95	C	177	LYS	0	0.084	-0.148	6.340	0.018	0.018	0.000	0.000	0.000	0.000
96	C	177	LYS	1	0.893	1.151	4.333	3.951	4.041	-0.001	-0.036	-0.053	0.000
97	C	178	TYR	0	0.040	-0.122	7.530	0.272	0.272	0.000	0.000	0.000	0.000
98	C	178	TYR	0	-0.074	0.137	11.302	0.085	0.085	0.000	0.000	0.000	0.000
99	C	179	SER	0	0.082	-0.034	10.860	-0.156	-0.156	0.000	0.000	0.000	0.000
100	C	179	SER	0	0.026	0.082	13.720	0.042	0.042	0.000	0.000	0.000	0.000
101	C	180	ARG	0	0.137	-0.108	13.621	0.062	0.062	0.000	0.000	0.000	0.000
102	C	180	ARG	1	0.854	1.082	17.118	0.390	0.390	0.000	0.000	0.000	0.000
103	C	181	ARG	0	0.055	-0.125	16.689	0.046	0.046	0.000	0.000	0.000	0.000
104	C	181	ARG	1	0.923	1.113	18.190	0.275	0.275	0.000	0.000	0.000	0.000
105	C	182	SER	0	0.109	-0.065	15.205	0.058	0.058	0.000	0.000	0.000	0.000
106	C	182	SER	0	-0.023	0.092	14.445	0.002	0.002	0.000	0.000	0.000	0.000
107	C	183	TRP	0	0.090	-0.111	15.600	0.083	0.083	0.000	0.000	0.000	0.000
108	C	183	TRP	0	-0.121	0.097	13.822	-0.033	-0.033	0.000	0.000	0.000	0.000
109	C	184	ASP	0	0.107	-0.091	16.161	0.056	0.056	0.000	0.000	0.000	0.000
110	C	184	ASP	-1	-0.922	-0.813	19.789	-0.304	-0.304	0.000	0.000	0.000	0.000
111	C	185	GLN	0	0.094	-0.104	19.522	0.032	0.032	0.000	0.000	0.000	0.000
112	C	185	GLN	0	-0.065	0.123	19.513	0.021	0.021	0.000	0.000	0.000	0.000
113	C	186	GLN	0	0.043	-0.103	17.788	0.027	0.027	0.000	0.000	0.000	0.000
114	C	186	GLN	0	-0.079	0.081	13.547	0.071	0.071	0.000	0.000	0.000	0.000
115	C	187	ILE	0	0.096	-0.109	19.246	0.046	0.046	0.000	0.000	0.000	0.000
116	C	187	ILE	0	-0.079	0.110	18.862	0.000	0.000	0.000	0.000	0.000	0.000
117	C	188	LYS	0	0.036	-0.091	21.077	0.018	0.018	0.000	0.000	0.000	0.000
118	C	188	LYS	1	0.877	1.067	23.955	0.075	0.075	0.000	0.000	0.000	0.000
119	C	189	LEU	0	0.063	-0.135	22.961	0.003	0.003	0.000	0.000	0.000	0.000
120	C	189	LEU	0	-0.049	0.130	21.469	0.004	0.004	0.000	0.000	0.000	0.000
121	C	190	TRP	0	0.087	-0.064	22.439	0.017	0.017	0.000	0.000	0.000	0.000
122	C	190	TRP	0	-0.088	0.073	21.538	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	191	LYS	0	0.107	-0.073	23.619	0.016	0.016	0.000	0.000	0.000	0.000
124	C	191	LYS	1	0.821	1.032	24.584	0.044	0.044	0.000	0.000	0.000	0.000
125	C	192	VAL	0	0.045	-0.137	26.454	0.003	0.003	0.000	0.000	0.000	0.000
126	C	192	VAL	0	-0.039	0.119	27.839	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	193	ALA	0	0.117	-0.071	26.812	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	193	ALA	0	-0.074	0.098	26.165	0.004	0.004	0.000	0.000	0.000	0.000
129	C	194	LEU	0	0.057	-0.129	27.718	0.011	0.011	0.000	0.000	0.000	0.000
130	C	194	LEU	0	-0.103	0.107	25.819	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	195	HIS	0	0.097	-0.042	29.082	0.005	0.005	0.000	0.000	0.000	0.000
132	C	195	HIS	1	0.686	0.957	30.906	-0.011	-0.011	0.000	0.000	0.000	0.000
133	C	196	PHE	0	0.153	-0.063	31.673	-0.008	-0.008	0.000	0.000	0.000	0.000
134	C	196	PHE	0	-0.037	0.077	31.825	0.002	0.002	0.000	0.000	0.000	0.000
135	C	197	TRP	0	0.012	-0.095	33.440	0.002	0.002	0.000	0.000	0.000	0.000
136	C	197	TRP	0	-0.179	0.088	30.321	0.002	0.002	0.000	0.000	0.000	0.000
137	C	198	ASP	0	0.056	-0.063	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	198	ASP	-1	-0.917	-0.887	35.126	0.024	0.024	0.000	0.000	0.000	0.000
139	C	199	PRO	0	-0.001	-0.063	35.850	0.002	0.002	0.000	0.000	0.000	0.000

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