FMO DATABASE

FMODB ID: YN472

Calculation Name: 1XOU-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q47184

Base Structure: X-ray

Registration Date: 2025-07-09

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	142
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362449.960888
FMO2-HF: Nuclear repulsion	333424.384151
FMO2-HF: Total energy	-29025.576737
FMO2-MP2: Total energy	-29107.692662

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:31:ASP)

Summations of interaction energy for fragment #1(A:31: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.
6.238	9.214	0.01	-1.494	-1.49	0.004

Interaction energy analysis for fragmet #1(A:31:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.105 / q_NPA : 0.011

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	32	VAL	0	-0.057	0.115	3.787	-0.135	0.301	0.006	-0.215	-0.228	0.001
5	A	33	ILE	0	0.056	-0.075	3.815	-0.724	1.001	-0.002	-0.985	-0.737	0.002
6	A	33	ILE	0	-0.088	0.089	5.191	0.164	0.218	-0.001	-0.003	-0.050	0.000
7	A	34	ASP	0	0.149	-0.050	4.179	0.293	0.375	-0.001	-0.026	-0.054	0.000
8	A	34	ASP	-1	-0.903	-0.809	6.370	-2.425	-2.425	0.000	0.000	0.000	0.000
9	A	35	LEU	0	0.165	-0.114	3.582	1.971	2.327	0.007	-0.182	-0.181	0.001
10	A	35	LEU	0	-0.082	0.119	4.179	-0.069	0.011	0.004	-0.031	-0.053	0.000
11	A	36	PHE	0	0.133	-0.082	3.984	1.342	1.476	0.000	-0.042	-0.092	0.000
12	A	36	PHE	0	-0.095	0.092	4.564	-0.111	-0.053	-0.001	-0.010	-0.047	0.000
13	A	37	ASN	0	0.066	-0.093	5.789	0.658	0.709	-0.002	0.000	-0.048	0.000
14	A	37	ASN	0	-0.114	0.060	7.909	0.312	0.312	0.000	0.000	0.000	0.000
15	A	38	LYS	0	0.091	-0.070	8.067	0.482	0.482	0.000	0.000	0.000	0.000
16	A	38	LYS	1	0.677	0.963	7.653	2.708	2.708	0.000	0.000	0.000	0.000
17	A	39	LEU	0	0.043	-0.141	8.586	0.428	0.428	0.000	0.000	0.000	0.000
18	A	39	LEU	0	-0.066	0.128	8.365	0.028	0.028	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.081	-0.061	9.700	0.303	0.303	0.000	0.000	0.000	0.000
20	A	41	VAL	0	0.114	-0.012	11.526	0.223	0.223	0.000	0.000	0.000	0.000
21	A	41	VAL	0	-0.094	0.116	12.921	0.014	0.014	0.000	0.000	0.000	0.000
22	A	42	PHE	0	0.093	-0.077	13.162	0.165	0.165	0.000	0.000	0.000	0.000
23	A	42	PHE	0	-0.076	0.076	13.429	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	GLN	0	0.106	-0.098	13.791	0.136	0.136	0.000	0.000	0.000	0.000
25	A	43	GLN	0	-0.086	0.089	13.503	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	44	ALA	0	0.082	-0.109	15.463	0.103	0.103	0.000	0.000	0.000	0.000
27	A	44	ALA	0	-0.067	0.113	16.444	0.000	0.000	0.000	0.000	0.000	0.000
28	A	45	ALA	0	0.089	-0.089	17.532	0.084	0.084	0.000	0.000	0.000	0.000
29	A	45	ALA	0	-0.082	0.098	18.663	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	46	ILE	0	0.047	-0.103	18.704	0.070	0.070	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.097	0.093	18.470	0.002	0.002	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.102	-0.085	19.520	0.056	0.056	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.087	0.090	18.118	0.001	0.001	0.000	0.000	0.000	0.000
34	A	48	MET	0	0.082	-0.112	21.264	0.047	0.047	0.000	0.000	0.000	0.000
35	A	48	MET	0	-0.113	0.088	20.296	0.012	0.012	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.110	-0.064	23.146	0.038	0.038	0.000	0.000	0.000	0.000
37	A	49	PHE	0	-0.094	0.067	23.568	0.001	0.001	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.116	-0.086	23.991	0.032	0.032	0.000	0.000	0.000	0.000
39	A	50	ALA	0	-0.108	0.090	23.941	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	51	TYR	0	0.084	-0.084	25.612	0.024	0.024	0.000	0.000	0.000	0.000
41	A	51	TYR	0	-0.120	0.076	25.193	0.008	0.008	0.000	0.000	0.000	0.000
42	A	52	MET	0	0.121	-0.095	27.446	0.025	0.025	0.000	0.000	0.000	0.000
43	A	52	MET	0	-0.111	0.094	27.700	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	53	TYR	0	0.086	-0.065	28.720	0.020	0.020	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.092	0.069	28.919	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	54	GLN	0	0.090	-0.074	29.764	0.016	0.016	0.000	0.000	0.000	0.000
47	A	54	GLN	0	-0.153	0.032	29.902	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	55	ALA	0	0.128	-0.063	31.519	0.012	0.012	0.000	0.000	0.000	0.000
49	A	55	ALA	0	-0.135	0.058	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	GLN	0	0.008	-0.080	33.513	0.012	0.012	0.000	0.000	0.000	0.000
51	A	56	GLN	0	-0.145	0.016	32.901	0.008	0.008	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.102	-0.047	34.428	0.012	0.012	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.069	0.048	33.949	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	ASP	0	-0.006	-0.098	35.916	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.980	-0.843	35.450	-0.162	-0.162	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.099	-0.167	37.856	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.039	0.041	38.062	0.002	0.002	0.000	0.000	0.000	0.000
58	A	148	ASN	0	0.160	0.052	55.320	0.001	0.001	0.000	0.000	0.000	0.000
59	A	148	ASN	0	-0.076	0.068	54.685	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	149	LEU	0	0.119	-0.090	54.062	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	149	LEU	0	-0.057	0.119	53.993	0.000	0.000	0.000	0.000	0.000	0.000
62	A	150	THR	0	0.034	-0.074	53.622	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	150	THR	0	-0.023	0.058	54.716	0.001	0.001	0.000	0.000	0.000	0.000
64	A	151	THR	0	0.025	-0.042	52.037	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	151	THR	0	-0.030	0.055	50.759	0.001	0.001	0.000	0.000	0.000	0.000
66	A	152	THR	0	0.077	-0.059	49.698	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	152	THR	0	-0.048	0.062	49.543	0.000	0.000	0.000	0.000	0.000	0.000
68	A	153	VAL	0	0.093	-0.079	48.765	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	153	VAL	0	-0.101	0.094	50.850	0.001	0.001	0.000	0.000	0.000	0.000
70	A	154	ASN	0	0.110	-0.066	48.770	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	154	ASN	0	-0.140	0.048	49.448	0.001	0.001	0.000	0.000	0.000	0.000
72	A	155	ASN	0	0.055	-0.105	45.995	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	155	ASN	0	-0.053	0.085	45.642	0.004	0.004	0.000	0.000	0.000	0.000
74	A	156	SER	0	0.139	-0.036	44.161	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	156	SER	0	-0.029	0.091	44.973	0.003	0.003	0.000	0.000	0.000	0.000
76	A	157	GLN	0	0.071	-0.094	43.554	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	157	GLN	0	-0.115	0.099	44.209	0.005	0.005	0.000	0.000	0.000	0.000
78	A	158	LEU	0	0.039	-0.134	43.067	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	158	LEU	0	-0.100	0.098	42.832	0.000	0.000	0.000	0.000	0.000	0.000
80	A	159	GLU	0	0.078	-0.139	39.835	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	159	GLU	-1	-0.899	-0.805	40.117	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	160	ILE	0	0.086	-0.084	38.739	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	160	ILE	0	-0.094	0.098	40.815	0.001	0.001	0.000	0.000	0.000	0.000
84	A	161	GLN	0	0.083	-0.098	38.986	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	161	GLN	0	-0.101	0.095	39.941	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	162	GLN	0	0.130	-0.078	36.753	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	162	GLN	0	-0.073	0.096	33.691	0.007	0.007	0.000	0.000	0.000	0.000
88	A	163	MET	0	0.080	-0.118	34.486	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	163	MET	0	-0.058	0.129	35.322	0.003	0.003	0.000	0.000	0.000	0.000
90	A	164	SER	0	0.056	-0.056	33.951	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	164	SER	0	-0.055	0.065	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	165	ASN	0	0.116	-0.063	33.848	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	165	ASN	0	-0.145	0.048	33.878	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	166	THR	0	-0.037	-0.109	30.648	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	166	THR	0	-0.076	0.046	29.624	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	167	LEU	0	0.138	-0.075	29.392	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	167	LEU	0	-0.063	0.127	29.630	0.002	0.002	0.000	0.000	0.000	0.000
98	A	168	ASN	0	0.049	-0.075	29.328	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	168	ASN	0	-0.093	0.074	31.841	0.001	0.001	0.000	0.000	0.000	0.000
100	A	169	LEU	0	0.184	-0.092	28.164	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	169	LEU	0	-0.100	0.120	26.721	0.002	0.002	0.000	0.000	0.000	0.000
102	A	170	LEU	0	0.058	-0.140	25.332	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	170	LEU	0	-0.096	0.116	24.024	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	THR	0	0.008	-0.126	24.594	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	171	THR	0	-0.077	0.057	27.179	0.004	0.004	0.000	0.000	0.000	0.000
106	A	172	SER	0	0.035	-0.067	25.142	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	172	SER	0	0.004	0.098	25.252	0.012	0.012	0.000	0.000	0.000	0.000
108	A	173	ALA	0	0.108	-0.072	21.926	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	173	ALA	0	-0.076	0.109	21.320	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	174	ARG	0	0.076	-0.096	20.475	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	174	ARG	1	0.817	1.045	21.370	0.335	0.335	0.000	0.000	0.000	0.000
112	A	175	SER	0	0.006	-0.122	20.678	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	175	SER	0	-0.051	0.071	24.059	0.017	0.017	0.000	0.000	0.000	0.000
114	A	176	ASP	0	0.093	-0.105	20.253	0.005	0.005	0.000	0.000	0.000	0.000
115	A	176	ASP	-1	-0.959	-0.819	19.564	-0.453	-0.453	0.000	0.000	0.000	0.000
116	A	177	MET	0	0.116	-0.120	16.419	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	177	MET	0	-0.113	0.111	13.331	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	178	GLN	0	0.043	-0.102	16.240	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	178	GLN	0	-0.053	0.115	19.646	0.030	0.030	0.000	0.000	0.000	0.000
120	A	179	SER	0	0.029	-0.092	18.096	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	179	SER	0	-0.030	0.083	19.638	0.022	0.022	0.000	0.000	0.000	0.000
122	A	180	LEU	0	0.085	-0.088	14.990	0.049	0.049	0.000	0.000	0.000	0.000
123	A	180	LEU	0	-0.089	0.115	12.183	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	181	GLN	0	0.066	-0.108	13.701	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	181	GLN	0	-0.066	0.095	13.538	0.068	0.068	0.000	0.000	0.000	0.000
126	A	182	TYR	0	0.104	-0.060	14.776	0.003	0.003	0.000	0.000	0.000	0.000
127	A	182	TYR	0	-0.099	0.087	19.114	0.008	0.008	0.000	0.000	0.000	0.000
128	A	183	ARG	0	0.121	-0.082	17.061	0.054	0.054	0.000	0.000	0.000	0.000
129	A	183	ARG	1	0.859	1.054	16.681	0.424	0.424	0.000	0.000	0.000	0.000
130	A	184	THR	0	0.002	-0.075	12.274	0.091	0.091	0.000	0.000	0.000	0.000
131	A	184	THR	0	-0.095	0.029	10.152	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	185	ILE	0	0.100	-0.077	13.425	0.040	0.040	0.000	0.000	0.000	0.000
133	A	185	ILE	0	-0.076	0.096	13.553	0.000	0.000	0.000	0.000	0.000	0.000
134	A	186	SER	0	0.017	-0.082	14.642	0.078	0.078	0.000	0.000	0.000	0.000
135	A	186	SER	0	-0.034	0.062	18.264	0.002	0.002	0.000	0.000	0.000	0.000
136	A	187	GLY	0	-0.021	-0.113	15.187	0.053	0.053	0.000	0.000	0.000	0.000
137	A	188	ILE	0	0.073	0.012	12.434	0.057	0.057	0.000	0.000	0.000	0.000
138	A	188	ILE	0	-0.123	0.077	9.727	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	189	SER	0	-0.038	-0.095	13.483	0.094	0.094	0.000	0.000	0.000	0.000
140	A	189	SER	0	-0.076	0.052	16.786	0.002	0.002	0.000	0.000	0.000	0.000
141	A	190	LEU	0	-0.064	-0.133	16.923	0.014	0.014	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.023	0.024	19.523	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ASP)