FMO DATABASE

FMODB ID: 6G15Z

Calculation Name: 4DFC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DFC

Chain ID: A

ChEMBL ID:

UniProt ID: P30958

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	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-608843.55756
FMO2-HF: Nuclear repulsion	574277.243328
FMO2-HF: Total energy	-34566.314231
FMO2-MP2: Total energy	-34666.256343

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:129:VAL)

Summations of interaction energy for fragment #1(A:129:VAL)

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.
1.988	2.963	7.077	-4.211	-3.84	-0.023

Interaction energy analysis for fragmet #1(A:129:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.154 / q_NPA : 0.039

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	130	MET	0	-0.055	0.118	3.518	-0.382	0.110	0.023	-0.178	-0.336	0.000
5	A	131	LYS	0	0.146	-0.048	3.852	-1.130	0.450	-0.015	-0.878	-0.686	0.000
6	A	131	LYS	1	0.782	1.018	3.642	6.570	6.694	-0.001	-0.011	-0.112	0.000
7	A	132	LYS	0	0.165	-0.085	6.968	0.299	0.299	0.000	0.000	0.000	0.000
8	A	132	LYS	1	0.727	0.993	11.263	0.312	0.312	0.000	0.000	0.000	0.000
9	A	133	GLY	0	-0.050	-0.110	10.659	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	134	GLN	0	0.113	0.016	8.744	0.023	0.023	0.000	0.000	0.000	0.000
11	A	134	GLN	0	-0.097	0.084	5.309	-1.155	-1.155	0.000	0.000	0.000	0.000
12	A	135	ARG	0	0.093	-0.101	10.281	0.155	0.155	0.000	0.000	0.000	0.000
13	A	135	ARG	1	0.698	0.972	12.871	0.163	0.163	0.000	0.000	0.000	0.000
14	A	136	LEU	0	0.040	-0.143	9.858	-0.137	-0.137	0.000	0.000	0.000	0.000
15	A	136	LEU	0	-0.078	0.092	7.698	0.036	0.036	0.000	0.000	0.000	0.000
16	A	137	SER	0	0.074	-0.011	11.210	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	137	SER	0	-0.057	0.055	12.851	0.008	0.008	0.000	0.000	0.000	0.000
18	A	138	ARG	0	0.068	-0.110	12.378	0.169	0.169	0.000	0.000	0.000	0.000
19	A	138	ARG	1	0.836	1.043	14.069	-0.444	-0.444	0.000	0.000	0.000	0.000
20	A	139	ASP	0	0.078	-0.102	14.168	0.137	0.137	0.000	0.000	0.000	0.000
21	A	139	ASP	-1	-0.951	-0.834	17.239	0.458	0.458	0.000	0.000	0.000	0.000
22	A	140	ALA	0	0.068	-0.093	12.691	0.018	0.018	0.000	0.000	0.000	0.000
23	A	140	ALA	0	-0.088	0.079	12.007	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	141	LEU	0	0.154	-0.065	10.257	0.093	0.093	0.000	0.000	0.000	0.000
25	A	141	LEU	0	-0.093	0.104	8.012	0.022	0.022	0.000	0.000	0.000	0.000
26	A	142	ARG	0	0.081	-0.120	11.079	0.197	0.197	0.000	0.000	0.000	0.000
27	A	142	ARG	1	0.777	1.010	14.976	-0.606	-0.606	0.000	0.000	0.000	0.000
28	A	143	THR	0	0.081	-0.041	14.285	0.037	0.037	0.000	0.000	0.000	0.000
29	A	143	THR	0	-0.050	0.072	15.477	0.004	0.004	0.000	0.000	0.000	0.000
30	A	144	GLN	0	0.107	-0.055	10.932	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	144	GLN	0	-0.125	0.067	7.013	0.113	0.113	0.000	0.000	0.000	0.000
32	A	145	LEU	0	0.033	-0.111	11.538	0.076	0.076	0.000	0.000	0.000	0.000
33	A	145	LEU	0	-0.050	0.083	9.097	0.040	0.040	0.000	0.000	0.000	0.000
34	A	146	ASP	0	0.142	-0.063	12.238	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	146	ASP	-1	-0.946	-0.809	16.765	0.731	0.731	0.000	0.000	0.000	0.000
36	A	147	SER	0	0.024	-0.101	15.019	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	147	SER	0	-0.090	0.047	14.350	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	148	ALA	0	0.037	-0.103	11.611	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	148	ALA	0	-0.116	0.093	11.105	0.089	0.089	0.000	0.000	0.000	0.000
40	A	149	GLY	0	-0.080	-0.136	13.060	0.002	0.002	0.000	0.000	0.000	0.000
41	A	150	TYR	0	0.047	-0.006	14.074	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	150	TYR	0	-0.106	0.083	9.389	0.090	0.090	0.000	0.000	0.000	0.000
43	A	151	ARG	0	0.084	-0.119	15.309	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	151	ARG	1	0.736	0.985	18.606	-0.537	-0.537	0.000	0.000	0.000	0.000
45	A	152	HIS	0	0.153	-0.016	17.537	0.058	0.058	0.000	0.000	0.000	0.000
46	A	152	HIS	0	-0.080	0.075	18.010	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	153	VAL	0	-0.071	-0.148	19.215	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	153	VAL	0	-0.065	0.117	18.887	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	154	ASP	0	0.067	-0.114	20.727	0.029	0.029	0.000	0.000	0.000	0.000
50	A	154	ASP	-1	-0.914	-0.837	24.563	0.305	0.305	0.000	0.000	0.000	0.000
51	A	155	GLN	0	0.103	-0.130	21.452	0.004	0.004	0.000	0.000	0.000	0.000
52	A	155	GLN	0	-0.131	0.098	22.544	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	156	VAL	0	0.044	-0.097	17.333	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	156	VAL	0	-0.095	0.114	15.453	0.004	0.004	0.000	0.000	0.000	0.000
55	A	157	MET	0	0.135	-0.075	18.779	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	157	MET	0	-0.130	0.092	21.765	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	158	GLU	0	0.127	-0.078	18.740	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	158	GLU	-1	-0.954	-0.836	19.543	0.421	0.421	0.000	0.000	0.000	0.000
59	A	159	HIS	0	0.032	-0.126	15.135	0.057	0.057	0.000	0.000	0.000	0.000
60	A	159	HIS	0	-0.119	0.088	15.087	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	160	GLY	0	0.071	-0.082	13.832	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	161	GLU	0	0.028	-0.036	14.826	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	161	GLU	-1	-0.848	-0.775	16.870	0.481	0.481	0.000	0.000	0.000	0.000
64	A	162	TYR	0	0.082	-0.079	14.131	0.099	0.099	0.000	0.000	0.000	0.000
65	A	162	TYR	0	-0.143	0.011	13.412	0.012	0.012	0.000	0.000	0.000	0.000
66	A	163	ALA	0	0.139	-0.102	15.161	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	163	ALA	0	-0.078	0.122	18.074	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	164	THR	0	-0.069	-0.102	16.588	0.045	0.045	0.000	0.000	0.000	0.000
69	A	164	THR	0	-0.060	0.078	16.646	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	165	ARG	0	0.151	-0.097	18.777	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	165	ARG	1	0.729	1.012	19.123	-0.362	-0.362	0.000	0.000	0.000	0.000
72	A	166	GLY	0	0.030	-0.095	20.362	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	167	ALA	0	0.105	-0.024	19.000	0.057	0.057	0.000	0.000	0.000	0.000
74	A	167	ALA	0	-0.004	0.157	19.015	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	168	LEU	0	0.070	-0.090	16.389	0.006	0.006	0.000	0.000	0.000	0.000
76	A	168	LEU	0	-0.097	0.098	17.261	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	169	LEU	0	0.104	-0.073	13.788	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	169	LEU	0	-0.142	0.069	11.406	0.014	0.014	0.000	0.000	0.000	0.000
79	A	170	ASP	0	0.105	-0.103	13.003	0.064	0.064	0.000	0.000	0.000	0.000
80	A	170	ASP	-1	-0.856	-0.748	15.666	0.402	0.402	0.000	0.000	0.000	0.000
81	A	171	LEU	0	0.160	-0.066	10.564	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	171	LEU	0	-0.119	0.095	7.892	0.077	0.077	0.000	0.000	0.000	0.000
83	A	172	PHE	0	0.124	-0.101	11.463	0.015	0.015	0.000	0.000	0.000	0.000
84	A	172	PHE	0	-0.109	0.115	12.596	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	173	PRO	0	-0.028	-0.116	7.571	0.021	0.021	0.000	0.000	0.000	0.000
86	A	174	MET	0	0.099	0.002	9.765	-0.262	-0.262	0.000	0.000	0.000	0.000
87	A	174	MET	0	-0.078	0.110	11.533	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	175	GLY	0	-0.013	-0.107	10.842	0.125	0.125	0.000	0.000	0.000	0.000
89	A	176	SER	0	0.058	0.029	10.475	-0.152	-0.152	0.000	0.000	0.000	0.000
90	A	176	SER	0	-0.074	0.039	9.510	0.026	0.026	0.000	0.000	0.000	0.000
91	A	177	GLU	0	0.003	-0.114	11.484	0.030	0.030	0.000	0.000	0.000	0.000
92	A	177	GLU	-1	-0.935	-0.843	12.702	0.255	0.255	0.000	0.000	0.000	0.000
93	A	178	LEU	0	0.030	-0.116	13.071	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.089	0.111	12.047	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	179	PRO	0	-0.013	-0.090	11.746	0.134	0.134	0.000	0.000	0.000	0.000
96	A	180	TYR	0	0.108	0.006	10.008	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	180	TYR	0	-0.075	0.086	8.429	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	181	ARG	0	0.123	-0.086	11.497	0.143	0.143	0.000	0.000	0.000	0.000
99	A	181	ARG	1	0.649	0.937	14.895	-0.334	-0.334	0.000	0.000	0.000	0.000
100	A	182	LEU	0	0.030	-0.121	11.220	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	182	LEU	0	-0.086	0.088	7.791	0.054	0.054	0.000	0.000	0.000	0.000
102	A	183	ASP	0	0.157	-0.091	12.332	0.074	0.074	0.000	0.000	0.000	0.000
103	A	183	ASP	-1	-1.016	-0.853	16.044	0.107	0.107	0.000	0.000	0.000	0.000
104	A	184	PHE	0	0.040	-0.095	14.936	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	184	PHE	0	-0.148	0.064	10.745	0.048	0.048	0.000	0.000	0.000	0.000
106	A	185	PHE	0	0.209	-0.057	15.948	0.023	0.023	0.000	0.000	0.000	0.000
107	A	185	PHE	0	-0.130	0.077	18.221	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	186	ASP	0	0.103	-0.069	17.866	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	186	ASP	-1	-1.038	-0.888	19.529	0.055	0.055	0.000	0.000	0.000	0.000
110	A	187	ASP	0	0.015	-0.140	15.742	0.065	0.065	0.000	0.000	0.000	0.000
111	A	187	ASP	-1	-0.897	-0.825	15.374	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	188	GLU	0	0.124	-0.091	13.654	0.023	0.023	0.000	0.000	0.000	0.000
113	A	188	GLU	-1	-0.959	-0.813	13.990	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	189	ILE	0	0.043	-0.114	11.001	0.099	0.099	0.000	0.000	0.000	0.000
115	A	189	ILE	0	-0.142	0.095	8.424	0.022	0.022	0.000	0.000	0.000	0.000
116	A	190	ASP	0	0.104	-0.102	12.532	-0.155	-0.155	0.000	0.000	0.000	0.000
117	A	190	ASP	-1	-0.982	-0.841	16.492	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	191	SER	0	-0.004	-0.093	13.648	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	191	SER	0	0.008	0.078	15.106	0.026	0.026	0.000	0.000	0.000	0.000
120	A	192	LEU	0	0.067	-0.120	10.001	0.120	0.120	0.000	0.000	0.000	0.000
121	A	192	LEU	0	-0.085	0.116	6.851	0.030	0.030	0.000	0.000	0.000	0.000
122	A	193	ARG	0	0.058	-0.077	11.380	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	193	ARG	1	0.821	1.031	15.229	0.020	0.020	0.000	0.000	0.000	0.000
124	A	194	VAL	0	0.159	-0.072	13.336	0.120	0.120	0.000	0.000	0.000	0.000
125	A	194	VAL	0	-0.036	0.136	12.699	0.001	0.001	0.000	0.000	0.000	0.000
126	A	195	PHE	0	0.033	-0.082	14.362	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	195	PHE	0	-0.122	0.079	14.210	0.001	0.001	0.000	0.000	0.000	0.000
128	A	196	ASP	0	0.143	-0.071	17.012	0.047	0.047	0.000	0.000	0.000	0.000
129	A	196	ASP	-1	-0.887	-0.779	20.958	0.187	0.187	0.000	0.000	0.000	0.000
130	A	197	VAL	0	0.053	-0.131	19.816	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	197	VAL	0	-0.042	0.139	18.204	0.004	0.004	0.000	0.000	0.000	0.000
132	A	198	ASP	0	0.125	-0.075	20.486	0.009	0.009	0.000	0.000	0.000	0.000
133	A	198	ASP	-1	-1.023	-0.854	24.803	0.210	0.210	0.000	0.000	0.000	0.000
134	A	199	SER	0	0.037	-0.105	23.980	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	199	SER	0	-0.168	-0.022	23.631	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	200	GLN	0	0.036	-0.101	21.135	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	200	GLN	0	-0.123	0.064	20.443	0.011	0.011	0.000	0.000	0.000	0.000
138	A	201	ARG	0	0.062	-0.107	21.710	0.008	0.008	0.000	0.000	0.000	0.000
139	A	201	ARG	1	0.872	1.060	23.217	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	202	THR	0	0.060	-0.077	18.582	0.021	0.021	0.000	0.000	0.000	0.000
141	A	202	THR	0	-0.064	0.044	18.103	0.001	0.001	0.000	0.000	0.000	0.000
142	A	203	LEU	0	-0.002	-0.081	18.169	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	203	LEU	0	-0.117	0.080	17.813	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	204	GLU	0	0.059	-0.125	17.967	0.005	0.005	0.000	0.000	0.000	0.000
145	A	204	GLU	-1	-0.935	-0.838	16.169	0.021	0.021	0.000	0.000	0.000	0.000
146	A	205	GLU	0	0.056	-0.107	14.782	0.056	0.056	0.000	0.000	0.000	0.000
147	A	205	GLU	-1	-0.868	-0.794	14.074	-0.196	-0.196	0.000	0.000	0.000	0.000
148	A	206	VAL	0	0.001	-0.112	11.165	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	206	VAL	0	-0.068	0.106	9.588	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	207	GLU	0	0.130	-0.115	10.729	0.078	0.078	0.000	0.000	0.000	0.000
151	A	207	GLU	-1	-0.991	-0.849	10.558	-0.581	-0.581	0.000	0.000	0.000	0.000
152	A	208	ALA	0	0.100	-0.103	6.539	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	208	ALA	0	-0.117	0.071	5.453	-0.192	-0.192	0.000	0.000	0.000	0.000
154	A	209	ILE	0	0.003	-0.109	4.729	-0.145	-0.058	-0.002	-0.026	-0.060	0.000
155	A	209	ILE	0	-0.022	0.135	4.292	0.042	0.103	-0.001	-0.012	-0.048	0.000
156	A	210	ASN	0	0.103	-0.061	1.917	0.157	-0.623	6.849	-4.606	-1.463	-0.021
157	A	210	ASN	0	-0.101	0.041	3.536	-2.414	-2.554	0.016	0.353	-0.229	-0.002
158	A	211	LEU	0	0.113	-0.099	2.889	0.304	-0.916	0.102	1.541	-0.423	-0.002
159	A	211	LEU	0	-0.073	0.125	3.316	0.059	0.700	0.107	-0.356	-0.392	0.002
160	A	212	LEU	0	0.039	-0.138	4.259	-1.003	-0.873	-0.001	-0.038	-0.091	0.000
161	A	212	LEU	0	-0.055	0.140	7.734	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	213	PRO	0	0.005	-0.090	6.356	0.074	0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:129:VAL)