FMO DATABASE

FMODB ID: YVR52

Calculation Name: 3FET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FET

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HLL5

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	OptHSide
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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1588763.984821
FMO2-HF: Nuclear repulsion	1526376.108255
FMO2-HF: Total energy	-62387.876566
FMO2-MP2: Total energy	-62572.026791

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-3.638	-0.021000000000001	0.393	-1.617	-2.391	0.005

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	0	ALA	0	0.006	0.016	2.707	-4.480	-0.974	0.394	-1.595	-2.304	0.005
4	A	1	MET	0	-0.001	0.007	4.387	-0.067	0.044	-0.001	-0.022	-0.087	0.000
5	A	2	LYS	1	0.835	0.903	5.433	-0.999	-0.999	0.000	0.000	0.000	0.000
6	A	3	PHE	0	0.020	0.007	8.476	-0.404	-0.404	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.014	0.011	12.126	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	5	THR	0	-0.009	-0.020	14.932	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.011	0.000	17.921	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.025	0.000	21.464	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.862	-0.900	25.021	0.151	0.151	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.817	-0.900	27.532	0.151	0.151	0.000	0.000	0.000	0.000
13	A	10	MET	0	0.031	0.019	23.992	0.022	0.022	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.015	-0.004	25.889	0.018	0.018	0.000	0.000	0.000	0.000
15	A	12	PHE	0	-0.012	-0.004	26.019	0.016	0.016	0.000	0.000	0.000	0.000
16	A	13	LEU	0	0.003	-0.010	20.480	0.019	0.019	0.000	0.000	0.000	0.000
17	A	14	ARG	1	0.870	0.925	21.677	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	15	GLN	0	-0.040	-0.007	22.106	0.026	0.026	0.000	0.000	0.000	0.000
19	A	16	VAL	0	0.018	0.010	19.173	0.023	0.023	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.019	0.005	17.702	0.052	0.052	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.035	-0.027	17.478	0.049	0.049	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.058	-0.017	19.011	0.018	0.018	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.013	-0.017	13.768	0.016	0.016	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.023	0.015	13.887	0.115	0.115	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.056	-0.024	12.845	0.092	0.092	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.769	0.868	11.938	-0.482	-0.482	0.000	0.000	0.000	0.000
27	A	24	GLY	0	0.012	0.004	8.087	0.195	0.195	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.841	-0.886	6.764	1.107	1.107	0.000	0.000	0.000	0.000
29	A	26	MET	0	-0.030	-0.013	8.596	-0.113	-0.113	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.763	-0.832	11.737	0.521	0.521	0.000	0.000	0.000	0.000
31	A	28	SER	0	0.024	0.001	13.878	0.012	0.012	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.020	-0.008	17.632	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	30	ILE	0	-0.012	0.003	20.852	0.008	0.008	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.024	-0.009	24.198	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	32	GLY	0	0.010	0.001	27.455	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	33	GLU	-1	-0.832	-0.894	28.597	0.097	0.097	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.042	0.010	28.061	0.009	0.009	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.864	-0.928	27.158	0.140	0.140	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.032	0.009	22.130	0.012	0.012	0.000	0.000	0.000	0.000
40	A	37	LYS	1	0.976	0.991	22.334	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.040	0.021	21.787	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.036	-0.013	19.304	0.013	0.013	0.000	0.000	0.000	0.000
43	A	40	GLY	0	0.009	0.007	17.084	0.030	0.030	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.048	-0.028	14.438	0.056	0.056	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.835	0.903	8.821	-0.913	-0.913	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.021	-0.013	13.126	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.045	-0.023	15.481	0.043	0.043	0.000	0.000	0.000	0.000
48	A	45	TYR	0	0.031	0.005	14.846	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.819	0.893	20.606	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.041	0.026	24.331	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.981	0.984	27.134	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	49	LYS	1	0.921	0.939	30.822	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.035	-0.014	32.781	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.045	-0.035	29.881	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	52	PRO	0	-0.005	-0.001	32.025	0.007	0.007	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.107	0.037	30.282	0.002	0.002	0.000	0.000	0.000	0.000
57	A	54	ASP	-1	-0.690	-0.802	29.282	0.084	0.084	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.008	0.007	29.129	0.002	0.002	0.000	0.000	0.000	0.000
59	A	56	VAL	0	0.005	0.000	25.630	0.002	0.002	0.000	0.000	0.000	0.000
60	A	57	SER	0	0.026	-0.005	25.048	0.015	0.015	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.779	-0.859	24.260	0.085	0.085	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.027	0.014	24.049	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.027	-0.022	19.601	0.006	0.006	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.006	0.002	19.409	0.019	0.019	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.787	0.891	19.615	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.028	-0.007	16.173	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.020	0.011	15.098	0.045	0.045	0.000	0.000	0.000	0.000
68	A	65	GLY	0	-0.011	-0.005	14.393	0.048	0.048	0.000	0.000	0.000	0.000
69	A	66	ASN	0	-0.073	-0.028	11.060	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.102	-0.084	9.935	0.107	0.107	0.000	0.000	0.000	0.000
71	A	68	ASP	-1	-0.817	-0.881	8.094	1.136	1.136	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.015	-0.012	11.332	-0.171	-0.171	0.000	0.000	0.000	0.000
73	A	70	ILE	0	0.005	0.008	14.322	0.047	0.047	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.024	-0.002	17.086	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.006	-0.009	19.119	0.002	0.002	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.069	0.044	22.493	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.060	-0.066	25.290	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.026	-0.044	28.254	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.955	-0.993	30.807	0.103	0.103	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.032	0.014	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	78	GLY	0	0.028	0.021	27.075	0.002	0.002	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.886	0.929	26.940	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.909	-0.948	29.237	0.103	0.103	0.000	0.000	0.000	0.000
84	A	81	ILE	0	-0.060	-0.027	24.325	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.007	-0.005	24.479	0.003	0.003	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.008	0.012	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.070	-0.064	26.276	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.001	-0.009	20.968	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	86	SER	0	0.013	0.008	23.096	0.002	0.002	0.000	0.000	0.000	0.000
90	A	87	PHE	0	-0.060	-0.018	24.495	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.767	0.879	24.256	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	89	THR	0	-0.032	-0.035	19.502	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	90	GLY	0	0.007	0.019	21.429	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	91	PHE	0	-0.022	-0.008	16.298	0.004	0.004	0.000	0.000	0.000	0.000
95	A	92	TYR	0	-0.061	-0.037	21.594	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	93	THR	0	0.017	-0.018	22.056	0.029	0.029	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.003	0.013	22.594	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	95	THR	0	0.025	-0.005	24.203	0.011	0.011	0.000	0.000	0.000	0.000
99	A	96	GLU	-1	-0.892	-0.924	26.950	0.172	0.172	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.027	-0.013	20.984	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	98	PHE	0	0.004	-0.020	25.627	0.003	0.003	0.000	0.000	0.000	0.000
102	A	99	SER	0	-0.056	-0.019	23.084	0.007	0.007	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.064	0.022	16.302	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.857	-0.912	17.808	0.491	0.491	0.000	0.000	0.000	0.000
105	A	102	PHE	0	0.057	0.027	14.245	0.001	0.001	0.000	0.000	0.000	0.000
106	A	103	ASN	0	-0.057	-0.014	16.280	0.027	0.027	0.000	0.000	0.000	0.000
107	A	104	GLY	0	0.027	-0.006	15.077	0.008	0.008	0.000	0.000	0.000	0.000
108	A	105	GLN	0	-0.013	-0.012	10.676	0.145	0.145	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.839	0.909	14.260	-0.206	-0.206	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.035	0.029	17.064	0.031	0.031	0.000	0.000	0.000	0.000
111	A	108	HIS	1	0.781	0.852	18.210	-0.305	-0.305	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.004	-0.010	21.183	0.018	0.018	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.875	0.934	23.337	-0.233	-0.233	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.945	1.003	26.519	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.056	0.024	29.116	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.012	-0.007	32.736	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	TYR	0	-0.038	-0.039	35.662	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.034	0.013	37.807	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	116	GLY	0	0.031	0.027	35.869	0.002	0.002	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.882	0.963	36.941	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	118	THR	0	0.001	-0.008	35.773	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	119	VAL	0	0.030	0.019	30.535	0.005	0.005	0.000	0.000	0.000	0.000
123	A	120	ILE	0	-0.013	0.000	30.321	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.803	-0.902	27.154	0.213	0.213	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.812	-0.869	25.257	0.180	0.180	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.793	-0.872	21.571	0.289	0.289	0.000	0.000	0.000	0.000
127	A	124	SER	0	-0.009	-0.017	22.499	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.838	-0.903	18.818	0.231	0.231	0.000	0.000	0.000	0.000
129	A	126	ALA	0	-0.044	0.006	19.241	0.005	0.005	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.873	0.919	14.217	-0.266	-0.266	0.000	0.000	0.000	0.000
131	A	128	ILE	0	0.004	0.024	17.455	0.039	0.039	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.002	-0.008	17.627	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	130	THR	0	0.015	0.012	21.369	0.003	0.003	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.022	-0.001	21.747	0.001	0.001	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.031	0.005	24.812	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.003	0.001	27.835	0.011	0.011	0.000	0.000	0.000	0.000
137	A	134	GLY	0	-0.008	-0.012	29.937	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	135	VAL	0	-0.045	-0.015	26.481	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.037	-0.005	22.832	0.006	0.006	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.890	-0.937	26.273	0.171	0.171	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.026	-0.027	24.409	0.022	0.022	0.000	0.000	0.000	0.000
142	A	139	LYS	1	0.921	0.961	21.102	-0.348	-0.348	0.000	0.000	0.000	0.000
143	A	140	ASP	-1	-0.900	-0.950	22.455	0.237	0.237	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.010	-0.012	16.933	0.013	0.013	0.000	0.000	0.000	0.000
145	A	142	GLY	0	-0.008	0.008	18.874	0.014	0.014	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.033	-0.021	16.031	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	144	THR	0	-0.021	-0.027	19.244	0.007	0.007	0.000	0.000	0.000	0.000
148	A	145	PRO	0	-0.012	0.023	16.998	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.801	-0.859	16.290	0.069	0.069	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.051	-0.029	18.506	0.027	0.027	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.850	0.884	14.588	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	149	ASP	-1	-0.900	-0.942	21.672	0.098	0.098	0.000	0.000	0.000	0.000
153	A	150	LEU	0	-0.051	-0.028	21.507	0.000	0.000	0.000	0.000	0.000	0.000
154	A	151	GLU	-1	-0.832	-0.906	22.718	0.031	0.031	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.068	-0.030	24.913	0.007	0.007	0.000	0.000	0.000	0.000
156	A	153	GLY	0	0.024	0.018	27.514	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	154	GLN	0	0.000	-0.008	28.897	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.067	-0.056	32.037	0.004	0.004	0.000	0.000	0.000	0.000
159	A	156	ARG	1	0.876	0.911	34.493	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	157	ILE	0	-0.018	0.009	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.974	0.991	38.041	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.019	-0.015	37.196	0.002	0.002	0.000	0.000	0.000	0.000
163	A	160	THR	0	-0.033	-0.019	41.769	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.968	0.989	39.975	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	162	PHE	0	0.057	0.032	45.369	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)