FMO DATABASE

FMODB ID: 9M1V2

Calculation Name: 4JQ5-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JQ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BVL2

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-518071.742124
FMO2-HF: Nuclear repulsion	482918.111711
FMO2-HF: Total energy	-35153.630413
FMO2-MP2: Total energy	-35255.668434

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:327:ALA)

Summations of interaction energy for fragment #1(A:327: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.
-3.513	-0.704	0.193	-1.352	-1.651	-0.001

Interaction energy analysis for fragmet #1(A:327:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.166 / q_NPA : 0.022

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	329	ALA	0	0.150	0.017	3.474	-2.401	-1.181	0.000	-0.562	-0.658	0.002
5	A	329	ALA	0	-0.069	0.112	3.891	0.071	0.141	-0.001	-0.013	-0.056	0.000
6	A	330	ASP	0	0.074	-0.087	3.343	-0.292	-0.034	0.011	-0.025	-0.244	0.000
7	A	330	ASP	-1	-0.901	-0.823	2.910	-0.752	0.400	0.185	-0.718	-0.619	-0.003
8	A	331	TYR	0	0.089	-0.081	4.390	0.277	0.386	-0.002	-0.034	-0.074	0.000
9	A	331	TYR	0	-0.083	0.093	5.581	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	332	PHE	0	0.149	-0.080	6.348	0.102	0.102	0.000	0.000	0.000	0.000
11	A	332	PHE	0	-0.089	0.083	8.177	0.046	0.046	0.000	0.000	0.000	0.000
12	A	333	ARG	0	0.065	-0.078	7.800	0.062	0.062	0.000	0.000	0.000	0.000
13	A	333	ARG	1	0.766	0.995	5.539	-0.265	-0.265	0.000	0.000	0.000	0.000
14	A	334	ILE	0	0.097	-0.082	8.719	0.093	0.093	0.000	0.000	0.000	0.000
15	A	334	ILE	0	-0.092	0.090	7.723	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	335	LEU	0	0.069	-0.097	10.477	0.018	0.018	0.000	0.000	0.000	0.000
17	A	335	LEU	0	-0.096	0.083	10.658	0.007	0.007	0.000	0.000	0.000	0.000
18	A	336	VAL	0	0.050	-0.114	12.241	0.005	0.005	0.000	0.000	0.000	0.000
19	A	336	VAL	0	-0.077	0.117	12.961	0.011	0.011	0.000	0.000	0.000	0.000
20	A	337	GLN	0	0.177	-0.056	13.323	0.021	0.021	0.000	0.000	0.000	0.000
21	A	337	GLN	0	-0.099	0.090	13.372	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	338	GLN	0	0.067	-0.125	14.651	0.018	0.018	0.000	0.000	0.000	0.000
23	A	338	GLN	0	-0.107	0.096	15.162	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	339	PHE	0	0.113	-0.073	16.538	0.001	0.001	0.000	0.000	0.000	0.000
25	A	339	PHE	0	-0.103	0.071	17.484	0.004	0.004	0.000	0.000	0.000	0.000
26	A	340	GLU	0	0.043	-0.144	18.105	0.002	0.002	0.000	0.000	0.000	0.000
27	A	340	GLU	-1	-1.003	-0.833	17.904	0.044	0.044	0.000	0.000	0.000	0.000
28	A	341	VAL	0	0.118	-0.087	19.218	0.012	0.012	0.000	0.000	0.000	0.000
29	A	341	VAL	0	-0.089	0.103	19.043	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	342	GLN	0	0.065	-0.135	20.689	0.001	0.001	0.000	0.000	0.000	0.000
31	A	342	GLN	0	-0.114	0.104	20.229	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	343	LEU	0	0.126	-0.093	22.419	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	343	LEU	0	-0.099	0.115	23.275	0.002	0.002	0.000	0.000	0.000	0.000
34	A	344	GLN	0	0.071	-0.100	23.781	0.007	0.007	0.000	0.000	0.000	0.000
35	A	344	GLN	0	-0.112	0.081	23.943	0.003	0.003	0.000	0.000	0.000	0.000
36	A	345	GLN	0	0.102	-0.101	25.027	0.007	0.007	0.000	0.000	0.000	0.000
37	A	345	GLN	0	-0.113	0.088	25.349	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	346	TYR	0	0.120	-0.054	26.603	0.001	0.001	0.000	0.000	0.000	0.000
39	A	346	TYR	0	-0.078	0.083	27.236	0.002	0.002	0.000	0.000	0.000	0.000
40	A	347	ARG	0	0.086	-0.113	28.301	0.000	0.000	0.000	0.000	0.000	0.000
41	A	347	ARG	1	0.735	0.993	28.152	0.006	0.006	0.000	0.000	0.000	0.000
42	A	348	GLN	0	0.141	-0.058	29.608	0.005	0.005	0.000	0.000	0.000	0.000
43	A	348	GLN	0	-0.111	0.072	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	349	GLN	0	0.068	-0.097	31.130	0.003	0.003	0.000	0.000	0.000	0.000
45	A	349	GLN	0	-0.097	0.083	29.981	0.000	0.000	0.000	0.000	0.000	0.000
46	A	350	ILE	0	0.106	-0.083	32.854	0.000	0.000	0.000	0.000	0.000	0.000
47	A	350	ILE	0	-0.076	0.101	32.547	0.000	0.000	0.000	0.000	0.000	0.000
48	A	351	GLU	0	0.084	-0.116	34.061	0.002	0.002	0.000	0.000	0.000	0.000
49	A	351	GLU	-1	-0.891	-0.768	32.833	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	352	GLU	0	0.098	-0.072	35.506	0.003	0.003	0.000	0.000	0.000	0.000
51	A	352	GLU	-1	-0.977	-0.833	35.622	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	353	LEU	0	0.108	-0.096	37.333	0.001	0.001	0.000	0.000	0.000	0.000
53	A	353	LEU	0	-0.141	0.073	37.123	0.000	0.000	0.000	0.000	0.000	0.000
54	A	354	GLU	0	0.079	-0.120	38.886	0.000	0.000	0.000	0.000	0.000	0.000
55	A	354	GLU	-1	-1.005	-0.841	38.172	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	355	ASN	0	0.098	-0.071	39.889	0.002	0.002	0.000	0.000	0.000	0.000
57	A	355	ASN	0	-0.146	0.032	38.371	0.001	0.001	0.000	0.000	0.000	0.000
58	A	356	HIS	0	0.090	-0.078	41.497	0.001	0.001	0.000	0.000	0.000	0.000
59	A	356	HIS	0	-0.121	0.077	41.847	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	357	LEU	0	0.056	-0.114	43.300	0.000	0.000	0.000	0.000	0.000	0.000
61	A	357	LEU	0	-0.080	0.087	43.510	0.000	0.000	0.000	0.000	0.000	0.000
62	A	358	ALA	0	0.078	-0.119	44.577	0.001	0.001	0.000	0.000	0.000	0.000
63	A	358	ALA	0	-0.079	0.121	44.624	0.000	0.000	0.000	0.000	0.000	0.000
64	A	359	THR	0	-0.024	-0.102	46.106	0.002	0.002	0.000	0.000	0.000	0.000
65	A	359	THR	0	-0.055	0.055	45.059	0.000	0.000	0.000	0.000	0.000	0.000
66	A	360	GLN	0	0.065	-0.093	47.396	0.001	0.001	0.000	0.000	0.000	0.000
67	A	360	GLN	0	-0.113	0.076	47.704	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	361	ALA	0	0.070	-0.098	49.267	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	361	ALA	0	-0.071	0.088	49.767	0.000	0.000	0.000	0.000	0.000	0.000
70	A	362	ASN	0	0.063	-0.064	50.640	0.001	0.001	0.000	0.000	0.000	0.000
71	A	362	ASN	0	-0.165	0.046	50.490	0.000	0.000	0.000	0.000	0.000	0.000
72	A	363	ASN	0	0.096	-0.028	51.965	0.001	0.001	0.000	0.000	0.000	0.000
73	A	363	ASN	0	-0.103	0.029	52.161	0.000	0.000	0.000	0.000	0.000	0.000
74	A	364	SER	0	0.029	-0.036	53.482	0.001	0.001	0.000	0.000	0.000	0.000
75	A	364	SER	0	-0.079	0.014	53.708	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	365	HIS	0	0.095	-0.089	53.951	0.000	0.000	0.000	0.000	0.000	0.000
77	A	365	HIS	0	-0.130	0.070	55.784	0.000	0.000	0.000	0.000	0.000	0.000
78	A	366	ILE	0	0.188	-0.039	50.729	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	366	ILE	0	-0.102	0.093	47.682	0.000	0.000	0.000	0.000	0.000	0.000
80	A	367	THR	0	-0.019	-0.091	51.573	0.001	0.001	0.000	0.000	0.000	0.000
81	A	367	THR	0	-0.069	0.050	51.856	0.000	0.000	0.000	0.000	0.000	0.000
82	A	368	PRO	0	0.064	-0.100	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	369	GLN	0	0.110	0.028	50.236	0.000	0.000	0.000	0.000	0.000	0.000
84	A	369	GLN	0	-0.075	0.081	49.146	0.001	0.001	0.000	0.000	0.000	0.000
85	A	370	ASP	0	0.052	-0.147	47.682	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	370	ASP	-1	-0.825	-0.773	47.689	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	371	LEU	0	0.093	-0.071	46.111	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	371	LEU	0	-0.092	0.096	45.866	0.000	0.000	0.000	0.000	0.000	0.000
89	A	372	SER	0	0.096	-0.063	45.470	0.000	0.000	0.000	0.000	0.000	0.000
90	A	372	SER	0	-0.066	0.060	47.664	0.000	0.000	0.000	0.000	0.000	0.000
91	A	373	MET	0	0.071	-0.106	44.329	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	373	MET	0	-0.073	0.107	44.356	0.000	0.000	0.000	0.000	0.000	0.000
93	A	374	ALA	0	0.090	-0.089	41.880	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	374	ALA	0	-0.048	0.118	42.453	0.001	0.001	0.000	0.000	0.000	0.000
95	A	375	MET	0	0.069	-0.116	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	375	MET	0	-0.086	0.101	42.695	0.001	0.001	0.000	0.000	0.000	0.000
97	A	376	GLN	0	0.105	-0.083	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	376	GLN	0	-0.084	0.108	40.803	0.002	0.002	0.000	0.000	0.000	0.000
99	A	377	LYS	0	0.075	-0.113	38.102	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	377	LYS	1	0.790	1.031	36.008	0.038	0.038	0.000	0.000	0.000	0.000
101	A	378	ILE	0	0.097	-0.068	36.154	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	378	ILE	0	-0.070	0.104	35.980	0.000	0.000	0.000	0.000	0.000	0.000
103	A	379	TYR	0	0.040	-0.118	35.020	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	379	TYR	0	-0.096	0.096	37.094	0.000	0.000	0.000	0.000	0.000	0.000
105	A	380	GLN	0	0.114	-0.068	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	380	GLN	0	-0.083	0.084	34.242	0.000	0.000	0.000	0.000	0.000	0.000
107	A	381	THR	0	0.030	-0.111	32.216	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	381	THR	0	-0.072	0.062	31.357	0.000	0.000	0.000	0.000	0.000	0.000
109	A	382	PHE	0	0.094	-0.076	30.477	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	382	PHE	0	-0.093	0.079	29.617	0.001	0.001	0.000	0.000	0.000	0.000
111	A	383	VAL	0	0.102	-0.085	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	383	VAL	0	-0.098	0.096	31.509	0.000	0.000	0.000	0.000	0.000	0.000
113	A	384	ALA	0	0.077	-0.100	28.711	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	384	ALA	0	-0.079	0.103	28.637	0.000	0.000	0.000	0.000	0.000	0.000
115	A	385	LEU	0	0.076	-0.119	25.965	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	385	LEU	0	-0.066	0.107	24.558	0.001	0.001	0.000	0.000	0.000	0.000
117	A	386	ALA	0	0.077	-0.113	25.000	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	386	ALA	0	-0.073	0.119	27.995	0.001	0.001	0.000	0.000	0.000	0.000
119	A	387	ALA	0	0.119	-0.089	25.061	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	387	ALA	0	-0.086	0.103	25.855	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	388	GLN	0	0.008	-0.142	22.029	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	388	GLN	0	-0.077	0.112	21.071	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	389	LEU	0	0.068	-0.103	20.577	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	389	LEU	0	-0.068	0.112	21.367	0.003	0.003	0.000	0.000	0.000	0.000
125	A	390	GLN	0	0.135	-0.093	20.644	0.001	0.001	0.000	0.000	0.000	0.000
126	A	390	GLN	0	-0.092	0.113	23.095	0.006	0.006	0.000	0.000	0.000	0.000
127	A	391	SER	0	0.023	-0.087	19.662	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	391	SER	0	-0.023	0.083	18.789	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	392	ILE	0	0.063	-0.116	16.244	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	392	ILE	0	-0.069	0.120	15.573	0.003	0.003	0.000	0.000	0.000	0.000
131	A	393	HIS	0	0.103	-0.097	15.990	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	393	HIS	0	-0.110	0.084	19.964	0.012	0.012	0.000	0.000	0.000	0.000
133	A	394	GLU	0	0.104	-0.108	17.570	0.024	0.024	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.895	-0.778	18.264	-0.131	-0.131	0.000	0.000	0.000	0.000
135	A	395	ASN	0	0.047	-0.091	13.674	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	395	ASN	0	-0.090	0.083	12.601	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	396	VAL	0	0.123	-0.104	12.679	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	396	VAL	0	-0.072	0.118	12.905	0.014	0.014	0.000	0.000	0.000	0.000
139	A	397	LYS	0	0.098	-0.108	13.837	0.061	0.061	0.000	0.000	0.000	0.000
140	A	397	LYS	1	0.705	1.016	17.337	0.110	0.110	0.000	0.000	0.000	0.000
141	A	398	VAL	0	0.093	-0.119	13.456	0.074	0.074	0.000	0.000	0.000	0.000
142	A	398	VAL	0	-0.091	0.115	11.550	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	399	LEU	0	0.085	-0.105	10.374	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	399	LEU	0	-0.097	0.109	7.684	0.010	0.010	0.000	0.000	0.000	0.000
145	A	400	LYS	0	0.092	-0.095	11.088	0.164	0.164	0.000	0.000	0.000	0.000
146	A	400	LYS	1	0.852	1.057	15.081	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	401	GLU	0	0.091	-0.114	14.116	0.087	0.087	0.000	0.000	0.000	0.000
148	A	401	GLU	-1	-0.991	-0.840	14.721	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	402	GLN	0	0.047	-0.111	10.781	0.041	0.041	0.000	0.000	0.000	0.000
150	A	402	GLN	0	-0.054	0.101	8.802	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	403	TYR	0	0.097	-0.083	11.799	0.076	0.076	0.000	0.000	0.000	0.000
152	A	403	TYR	0	-0.105	0.089	11.012	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	404	LEU	0	0.034	-0.143	12.587	0.077	0.077	0.000	0.000	0.000	0.000
154	A	404	LEU	0	-0.089	0.110	16.712	0.002	0.002	0.000	0.000	0.000	0.000
155	A	405	GLY	0	-0.022	-0.097	14.671	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	406	TYR	0	0.088	0.012	13.063	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	406	TYR	0	-0.093	0.086	9.191	0.037	0.037	0.000	0.000	0.000	0.000
158	A	407	ARG	0	0.113	-0.063	14.376	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	407	ARG	1	0.887	1.065	15.338	-0.298	-0.298	0.000	0.000	0.000	0.000
160	A	408	LYS	0	0.086	-0.079	16.436	0.003	0.003	0.000	0.000	0.000	0.000
161	A	408	LYS	1	0.797	1.013	18.539	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	409	MET	0	0.118	-0.080	18.007	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	409	MET	0	-0.118	0.086	15.761	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	410	PHE	0	0.028	-0.102	17.596	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	410	PHE	0	-0.127	0.062	13.982	0.022	0.022	0.000	0.000	0.000	0.000
166	A	411	LEU	0	-0.035	-0.087	18.877	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	411	LEU	0	0.010	-0.004	19.603	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:327:ALA)