FMO DATABASE

FMODB ID: N14VQ

Calculation Name: 4E0E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E0E

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A074

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1633858.401801
FMO2-HF: Nuclear repulsion	1566662.382306
FMO2-HF: Total energy	-67196.019495
FMO2-MP2: Total energy	-67390.747802

3D Structure

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:20:ALA)

Summations of interaction energy for fragment #1(A:20: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.
-16.807	-15.059	11.98	-6.747	-6.98	0.004

Interaction energy analysis for fragmet #1(A:20:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.003

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].
3	A	22	GLN	0	0.038	0.020	3.001	-3.236	-0.936	0.111	-1.420	-0.991	-0.005
4	A	23	LEU	0	-0.032	-0.003	4.618	0.160	0.248	-0.001	-0.007	-0.079	0.000
5	A	24	THR	0	0.017	0.004	7.001	0.220	0.220	0.000	0.000	0.000	0.000
6	A	25	PRO	0	0.038	0.025	10.715	0.059	0.059	0.000	0.000	0.000	0.000
7	A	26	PRO	0	-0.029	-0.008	13.510	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	27	ALA	0	0.031	0.026	16.298	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	28	GLY	0	0.065	0.037	17.672	0.011	0.011	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.084	-0.050	15.619	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	30	PHE	0	0.011	0.007	10.401	0.048	0.048	0.000	0.000	0.000	0.000
12	A	31	ARG	1	0.789	0.883	13.182	0.127	0.127	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.038	0.024	9.358	0.078	0.078	0.000	0.000	0.000	0.000
14	A	33	GLY	0	0.048	0.010	13.697	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	34	ILE	0	-0.064	-0.011	14.917	0.054	0.054	0.000	0.000	0.000	0.000
16	A	35	SER	0	0.066	0.017	17.747	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.776	0.881	20.817	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	37	GLY	0	0.015	0.007	23.129	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.022	-0.034	26.200	0.000	0.000	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.894	-0.903	25.119	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	40	SER	0	0.010	-0.025	21.712	0.008	0.008	0.000	0.000	0.000	0.000
22	A	41	HIS	0	-0.089	-0.063	16.626	0.022	0.022	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.019	-0.028	17.102	0.012	0.012	0.000	0.000	0.000	0.000
24	A	43	LEU	0	-0.053	-0.014	11.304	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.031	0.009	13.884	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	45	PRO	0	0.012	-0.011	10.677	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	46	GLN	0	-0.037	-0.011	7.936	-0.306	-0.306	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.843	-0.896	9.393	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	48	LYS	1	0.912	0.954	9.107	0.493	0.493	0.000	0.000	0.000	0.000
30	A	49	VAL	0	0.038	0.019	10.973	0.023	0.023	0.000	0.000	0.000	0.000
31	A	50	LYS	1	0.931	0.950	12.565	0.104	0.104	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.044	0.020	13.859	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	52	ILE	0	-0.001	0.007	10.670	0.071	0.071	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.014	0.006	6.922	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	54	PHE	0	0.037	0.010	5.495	0.154	0.154	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.906	0.954	2.647	-7.257	-5.060	0.873	-1.461	-1.608	0.002
37	A	56	TRP	0	0.061	0.023	1.913	-6.034	-9.573	10.837	-3.705	-3.593	0.011
38	A	57	LYS	1	0.942	0.969	3.171	-2.023	-1.321	0.160	-0.154	-0.709	-0.004
39	A	58	ALA	0	0.055	0.024	5.964	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	59	LEU	0	-0.025	-0.008	8.902	0.210	0.210	0.000	0.000	0.000	0.000
41	A	60	PRO	0	-0.029	-0.007	12.328	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	61	ASP	-1	-0.895	-0.946	14.397	0.164	0.164	0.000	0.000	0.000	0.000
43	A	62	THR	0	-0.025	-0.020	16.398	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	63	ARG	1	0.862	0.938	12.505	0.357	0.357	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.065	-0.003	13.312	0.012	0.012	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.074	-0.031	7.468	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	66	ILE	0	0.056	0.033	8.349	0.022	0.022	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.039	-0.015	6.187	0.227	0.227	0.000	0.000	0.000	0.000
49	A	68	GLU	-1	-0.818	-0.883	6.513	1.900	1.900	0.000	0.000	0.000	0.000
50	A	69	VAL	0	0.011	-0.003	7.373	0.336	0.336	0.000	0.000	0.000	0.000
51	A	70	ALA	0	0.010	-0.001	9.016	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	71	VAL	0	0.006	0.009	10.760	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	72	THR	0	0.006	0.008	12.868	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.048	-0.049	15.291	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	74	LEU	0	0.066	0.030	16.766	0.006	0.006	0.000	0.000	0.000	0.000
56	A	75	GLN	0	-0.059	-0.009	18.432	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	76	GLN	0	0.039	0.029	15.633	0.000	0.000	0.000	0.000	0.000	0.000
58	A	77	ALA	0	0.008	0.001	16.923	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.782	-0.880	18.938	0.086	0.086	0.000	0.000	0.000	0.000
60	A	79	THR	0	-0.033	-0.016	20.031	0.019	0.019	0.000	0.000	0.000	0.000
61	A	80	LEU	0	-0.012	0.013	13.195	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	81	PHE	0	0.008	-0.009	16.962	0.010	0.010	0.000	0.000	0.000	0.000
63	A	82	TRP	0	0.004	-0.002	15.286	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	83	SER	0	0.013	0.004	16.556	0.013	0.013	0.000	0.000	0.000	0.000
65	A	84	PHE	0	-0.025	-0.025	16.343	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.041	0.026	18.488	0.029	0.029	0.000	0.000	0.000	0.000
67	A	86	ASN	0	0.049	0.010	20.048	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	87	CYS	0	-0.063	-0.010	20.608	0.022	0.022	0.000	0.000	0.000	0.000
69	A	88	GLN	0	0.011	0.001	23.091	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	89	PRO	0	-0.052	-0.042	26.761	0.013	0.013	0.000	0.000	0.000	0.000
71	A	90	ASP	-1	-0.889	-0.945	29.259	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	91	MET	0	-0.022	0.028	25.561	0.006	0.006	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.854	-0.921	30.503	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	93	ILE	0	-0.048	-0.025	30.039	0.006	0.006	0.000	0.000	0.000	0.000
75	A	94	ASN	0	0.019	-0.011	25.167	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	95	VAL	0	-0.024	0.001	27.859	0.003	0.003	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.010	-0.027	22.206	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	97	SER	0	0.002	0.010	25.887	0.004	0.004	0.000	0.000	0.000	0.000
79	A	98	VAL	0	-0.002	-0.020	24.095	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	99	GLU	-1	-0.910	-0.942	25.097	0.061	0.061	0.000	0.000	0.000	0.000
81	A	100	GLY	0	0.067	0.034	24.893	0.015	0.015	0.000	0.000	0.000	0.000
82	A	101	GLN	0	-0.062	-0.035	19.341	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	102	ALA	0	-0.029	-0.009	20.050	0.017	0.017	0.000	0.000	0.000	0.000
84	A	103	PHE	0	-0.021	-0.011	17.764	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	104	THR	0	-0.010	-0.009	21.354	0.004	0.004	0.000	0.000	0.000	0.000
86	A	105	CYS	0	-0.088	-0.038	21.954	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	106	TYR	0	0.035	0.018	23.847	0.000	0.000	0.000	0.000	0.000	0.000
88	A	107	TYR	0	0.002	-0.024	21.523	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.048	0.019	26.586	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-0.740	-0.849	28.812	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	110	SER	0	0.019	-0.021	32.566	0.001	0.001	0.000	0.000	0.000	0.000
92	A	111	MET	0	-0.025	-0.005	35.093	0.006	0.006	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.782	0.874	29.309	0.100	0.100	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.024	0.012	29.135	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.828	0.904	21.991	0.124	0.124	0.000	0.000	0.000	0.000
96	A	115	THR	0	0.010	-0.007	24.118	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.063	-0.015	17.321	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	117	GLN	0	0.032	0.021	19.391	0.003	0.003	0.000	0.000	0.000	0.000
99	A	118	ALA	0	0.014	0.001	16.537	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	119	VAL	0	0.005	0.009	16.147	0.005	0.005	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.035	-0.017	15.328	0.018	0.018	0.000	0.000	0.000	0.000
102	A	121	PRO	0	0.007	-0.013	14.907	0.012	0.012	0.000	0.000	0.000	0.000
103	A	122	THR	0	-0.006	-0.012	17.577	0.008	0.008	0.000	0.000	0.000	0.000
104	A	123	ASP	-1	-0.848	-0.926	21.127	0.103	0.103	0.000	0.000	0.000	0.000
105	A	124	ASP	-1	-0.808	-0.836	23.471	0.038	0.038	0.000	0.000	0.000	0.000
106	A	125	ILE	0	-0.029	-0.020	21.423	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.809	0.876	24.130	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	127	LEU	0	0.011	0.004	25.063	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	128	SER	0	0.031	0.018	25.214	0.003	0.003	0.000	0.000	0.000	0.000
110	A	129	ASN	0	-0.031	-0.045	27.249	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	130	GLY	0	0.055	0.012	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.888	0.937	26.103	0.078	0.078	0.000	0.000	0.000	0.000
113	A	132	GLN	0	0.030	0.008	28.296	0.007	0.007	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.802	-0.873	22.758	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.941	0.981	23.716	0.140	0.140	0.000	0.000	0.000	0.000
116	A	135	THR	0	-0.013	-0.004	23.162	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	136	PRO	0	0.036	0.025	19.662	0.006	0.006	0.000	0.000	0.000	0.000
118	A	137	LEU	0	0.032	0.023	22.235	0.010	0.010	0.000	0.000	0.000	0.000
119	A	138	LEU	0	-0.043	-0.011	25.557	0.007	0.007	0.000	0.000	0.000	0.000
120	A	139	LEU	0	-0.008	0.007	21.898	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	140	TYR	0	-0.063	-0.053	24.171	0.003	0.003	0.000	0.000	0.000	0.000
122	A	141	GLU	-1	-0.795	-0.873	25.858	0.005	0.005	0.000	0.000	0.000	0.000
123	A	142	SER	0	-0.098	-0.045	27.953	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.059	0.017	30.266	0.006	0.006	0.000	0.000	0.000	0.000
125	A	144	LYS	1	0.868	0.944	33.428	0.052	0.052	0.000	0.000	0.000	0.000
126	A	145	ARG	1	1.034	1.024	33.452	0.043	0.043	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.039	-0.039	30.116	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.869	-0.914	33.069	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.818	0.908	28.119	0.099	0.099	0.000	0.000	0.000	0.000
130	A	149	PRO	0	-0.025	-0.009	27.842	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.043	-0.016	22.662	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	151	LEU	0	0.012	0.020	21.224	0.013	0.013	0.000	0.000	0.000	0.000
133	A	152	ALA	0	-0.014	-0.022	20.733	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	153	GLY	0	0.041	0.027	20.320	0.015	0.015	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.825	0.920	19.996	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	155	CYS	0	-0.032	-0.007	17.447	0.016	0.016	0.000	0.000	0.000	0.000
137	A	156	PRO	0	0.032	0.010	18.978	0.007	0.007	0.000	0.000	0.000	0.000
138	A	157	LEU	0	-0.032	-0.004	15.837	0.036	0.036	0.000	0.000	0.000	0.000
139	A	158	ALA	0	0.056	0.018	18.759	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	159	ALA	0	-0.012	0.002	18.426	0.043	0.043	0.000	0.000	0.000	0.000
141	A	160	ASN	0	-0.056	-0.024	17.256	0.007	0.007	0.000	0.000	0.000	0.000
142	A	161	SER	0	-0.014	-0.005	16.614	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.832	0.896	10.420	-1.391	-1.391	0.000	0.000	0.000	0.000
144	A	163	LEU	0	0.023	0.031	13.140	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	164	TYR	0	-0.039	-0.059	10.588	0.122	0.122	0.000	0.000	0.000	0.000
146	A	165	PHE	0	0.034	0.011	10.795	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	166	CYS	0	-0.074	-0.034	11.012	0.126	0.126	0.000	0.000	0.000	0.000
148	A	167	PHE	0	0.035	0.028	12.319	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	168	TYR	0	-0.001	-0.012	13.639	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.783	-0.867	16.369	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	170	GLN	0	0.042	0.019	19.749	0.022	0.022	0.000	0.000	0.000	0.000
152	A	171	ASN	0	-0.002	-0.007	22.622	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.052	0.032	25.408	0.010	0.010	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.857	0.933	28.637	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	174	ALA	0	0.022	0.013	31.147	0.004	0.004	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.917	-0.961	34.275	0.029	0.029	0.000	0.000	0.000	0.000
157	A	176	TYR	0	0.023	0.003	36.466	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.015	-0.021	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	TYR	0	0.062	0.012	40.788	0.002	0.002	0.000	0.000	0.000	0.000
160	A	179	PHE	0	-0.001	-0.015	40.927	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	MET	0	0.017	0.042	40.004	0.002	0.002	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.022	0.001	44.265	0.002	0.002	0.000	0.000	0.000	0.000
163	A	182	PRO	0	0.004	0.010	47.231	0.001	0.001	0.000	0.000	0.000	0.000
164	A	183	ASP	-1	-0.868	-0.941	48.403	0.009	0.009	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.048	-0.029	44.642	0.002	0.002	0.000	0.000	0.000	0.000
166	A	185	PHE	0	-0.028	-0.022	48.506	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.002	-0.004	51.412	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	LYS	1	0.914	0.974	47.204	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	188	ILE	0	-0.053	-0.009	48.706	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ALA)