FMO DATABASE

FMODB ID: 98KR2

Calculation Name: 3E0H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E0H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KFZ1

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1350413.238246
FMO2-HF: Nuclear repulsion	1292474.373829
FMO2-HF: Total energy	-57938.864417
FMO2-MP2: Total energy	-58107.345121

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
5.851	7.484	-0.012	-0.588	-1.031	0.003

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / 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].
3	A	8	VAL	0	-0.024	-0.009	3.803	1.084	2.338	-0.017	-0.484	-0.752	0.002
4	A	9	CYS	0	-0.026	0.002	6.247	0.308	0.308	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.958	-0.985	8.858	-0.692	-0.692	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.031	0.039	12.334	0.076	0.076	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.854	0.915	15.590	0.291	0.291	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.886	-0.946	18.280	0.043	0.043	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.050	-0.025	19.342	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.024	0.007	23.154	0.022	0.022	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.031	-0.009	26.344	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.003	0.000	27.684	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.014	-0.006	30.052	0.014	0.014	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.021	0.008	29.235	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.000	0.012	31.209	0.009	0.009	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.027	-0.038	28.195	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.007	0.041	30.417	0.000	0.000	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.962	0.982	29.995	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.037	-0.022	30.104	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.016	-0.008	29.635	0.019	0.019	0.000	0.000	0.000	0.000
21	A	26	THR	0	-0.019	-0.015	26.505	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.021	-0.018	27.294	0.026	0.026	0.000	0.000	0.000	0.000
23	A	28	MET	0	0.042	0.002	20.236	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.046	-0.019	24.820	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.892	-0.920	27.408	0.157	0.157	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.012	0.014	21.829	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.026	0.015	24.918	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.034	0.000	25.776	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.037	-0.002	27.736	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.035	0.005	21.835	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.980	-0.974	27.184	0.016	0.016	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.003	-0.008	28.754	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.019	-0.008	30.856	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	39	TYR	0	-0.015	-0.030	24.017	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.008	0.007	29.641	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.884	-0.943	32.375	0.007	0.007	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.011	0.004	30.213	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.016	-0.007	29.465	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	44	GLN	0	-0.075	-0.031	33.648	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.008	0.012	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.021	-0.018	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.029	0.022	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	48	GLY	0	-0.031	-0.005	38.783	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.089	-0.043	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.030	-0.024	41.596	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.881	0.950	37.540	0.046	0.046	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.019	0.001	33.396	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.019	-0.008	29.663	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.020	-0.008	30.482	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.003	-0.006	26.442	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.023	-0.006	21.691	0.014	0.014	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.025	0.018	22.369	0.019	0.019	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.006	-0.007	21.452	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.020	0.013	21.123	0.006	0.006	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.789	0.877	20.787	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	61	TYR	0	0.008	-0.013	18.925	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.063	0.033	21.639	0.029	0.029	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.047	0.031	23.185	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.026	-0.020	22.411	0.034	0.034	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.043	0.021	19.506	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.015	-0.017	22.170	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.020	-0.006	24.331	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.046	-0.017	26.981	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	69	PHE	0	-0.050	-0.022	23.663	0.012	0.012	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.825	-0.909	26.617	0.143	0.143	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.013	-0.016	24.192	0.025	0.025	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.939	-0.971	25.633	0.101	0.101	0.000	0.000	0.000	0.000
68	A	73	PHE	0	-0.025	-0.016	25.413	0.002	0.002	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.027	-0.001	26.163	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	PHE	0	0.030	0.013	26.393	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	76	PRO	0	-0.007	0.008	25.758	0.015	0.015	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.013	-0.013	28.823	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.913	-0.962	32.384	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	79	GLY	0	-0.006	0.000	34.690	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.035	-0.022	36.808	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.064	-0.020	37.186	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.951	-0.971	39.475	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.011	0.001	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.024	-0.024	39.341	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.021	0.017	39.663	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.939	0.961	33.157	-0.085	-0.085	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.009	0.027	34.523	0.006	0.006	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.009	-0.011	34.464	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.027	0.017	34.662	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.072	-0.048	32.844	0.012	0.012	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.034	-0.010	30.288	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.031	0.031	25.153	0.012	0.012	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.014	-0.017	22.327	0.002	0.002	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.039	-0.016	25.084	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.040	0.033	24.877	0.024	0.024	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.988	1.000	20.743	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.021	-0.001	17.585	0.036	0.036	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.030	0.045	13.184	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.034	-0.050	13.018	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.014	-0.004	7.650	-0.170	-0.170	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.072	-0.031	9.386	0.247	0.247	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.012	-0.017	6.079	-0.661	-0.661	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.017	-0.025	7.526	0.243	0.243	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.037	0.024	7.379	-0.418	-0.418	0.000	0.000	0.000	0.000
100	A	105	PRO	0	-0.001	0.001	9.074	0.176	0.176	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.005	-0.035	10.739	0.158	0.158	0.000	0.000	0.000	0.000
102	A	107	GLY	0	-0.025	-0.014	12.666	0.128	0.128	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.944	-0.965	7.942	1.486	1.486	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.028	-0.007	7.910	0.612	0.612	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.917	-0.972	8.888	3.181	3.181	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.066	0.040	3.732	0.022	0.348	0.006	-0.099	-0.233	0.001
107	A	112	VAL	0	-0.043	-0.021	5.683	0.549	0.549	0.000	0.000	0.000	0.000
108	A	113	TYR	0	-0.054	-0.086	6.754	-0.406	-0.406	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.879	-0.927	7.243	3.232	3.232	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.077	-0.036	4.701	-0.264	-0.211	-0.001	-0.005	-0.046	0.000
111	A	116	LEU	0	-0.040	-0.042	6.784	-0.604	-0.604	0.000	0.000	0.000	0.000
112	A	117	MET	0	-0.015	-0.001	9.798	-0.346	-0.346	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.993	1.013	6.259	-3.061	-3.061	0.000	0.000	0.000	0.000
114	A	119	TRP	0	-0.035	-0.026	9.166	-0.239	-0.239	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.009	-0.016	11.027	-0.217	-0.217	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.922	-0.945	14.556	0.821	0.821	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.981	-0.997	11.726	0.811	0.811	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.165	-0.087	12.426	-0.230	-0.230	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.031	0.001	16.039	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.037	-0.019	17.108	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.851	-0.923	19.552	0.422	0.422	0.000	0.000	0.000	0.000
122	A	127	LEU	0	0.009	0.001	15.825	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	128	SER	0	0.007	-0.004	19.946	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.009	-0.010	20.665	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.835	-0.880	20.966	0.206	0.206	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.003	0.006	16.639	0.016	0.016	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.027	-0.029	17.347	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.739	-0.790	15.185	0.367	0.367	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.022	-0.017	16.772	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	135	TYR	0	0.003	-0.015	17.057	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.048	-0.030	15.540	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.747	-0.826	16.319	-0.616	-0.616	0.000	0.000	0.000	0.000
133	A	138	ASN	0	0.053	0.015	18.868	0.057	0.057	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.021	0.015	17.973	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.032	-0.006	19.381	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.998	-1.000	22.135	-0.239	-0.239	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.034	-0.028	17.515	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.022	0.016	16.125	0.043	0.043	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.048	0.008	13.374	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.928	-0.963	10.581	-0.942	-0.942	0.000	0.000	0.000	0.000
141	A	146	GLN	0	-0.087	-0.055	10.984	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.040	0.009	12.994	0.031	0.031	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.830	0.881	11.987	0.622	0.622	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.020	-0.011	12.344	0.195	0.195	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.865	0.947	12.268	0.458	0.458	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.049	0.030	11.099	0.068	0.068	0.000	0.000	0.000	0.000
147	A	152	SER	0	0.003	-0.003	12.730	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.031	0.038	12.922	0.015	0.015	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.023	-0.013	16.107	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.038	-0.009	16.927	0.054	0.054	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.064	-0.019	20.807	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.976	-1.008	23.650	0.086	0.086	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.035	0.000	25.555	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)