FMO DATABASE

FMODB ID: VQY31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1590410.603075
FMO2-HF: Nuclear repulsion	1528022.331711
FMO2-HF: Total energy	-62388.271364
FMO2-MP2: Total energy	-62572.435939

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.
-6.812	-3.504	1.24	-1.946	-2.602	0.012

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 : -0.004 / q_NPA : -0.009

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	-0.010	0.008	2.538	-6.652	-3.504	1.240	-1.912	-2.476	0.012
4	A	1	MET	0	-0.003	0.011	4.380	-1.250	-1.090	0.000	-0.034	-0.126	0.000
5	A	2	LYS	1	0.819	0.902	4.933	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	3	PHE	0	-0.009	-0.011	8.593	-0.381	-0.381	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.005	0.011	12.382	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	5	THR	0	-0.006	-0.014	15.297	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.003	-0.009	18.302	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.011	-0.022	21.799	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.819	-0.884	25.265	0.141	0.141	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.801	-0.882	28.096	0.167	0.167	0.000	0.000	0.000	0.000
13	A	10	MET	0	0.009	0.024	23.730	0.025	0.025	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.042	-0.029	25.704	0.026	0.026	0.000	0.000	0.000	0.000
15	A	12	PHE	0	0.000	0.001	26.166	0.020	0.020	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.001	-0.008	20.639	0.021	0.021	0.000	0.000	0.000	0.000
17	A	14	ARG	1	0.876	0.925	21.613	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	15	GLN	0	-0.055	-0.011	22.350	0.024	0.024	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.007	-0.008	19.323	0.028	0.028	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.031	0.005	17.626	0.048	0.048	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.061	-0.038	17.749	0.066	0.066	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.055	-0.010	19.389	0.016	0.016	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.003	-0.012	13.753	0.021	0.021	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.025	0.004	13.886	0.141	0.141	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.032	-0.005	13.151	0.101	0.101	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.768	0.868	11.979	-0.587	-0.587	0.000	0.000	0.000	0.000
27	A	24	GLY	0	0.016	-0.002	8.187	0.174	0.174	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.847	-0.887	6.567	1.049	1.049	0.000	0.000	0.000	0.000
29	A	26	MET	0	-0.020	-0.006	8.487	-0.183	-0.183	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.758	-0.834	11.847	0.422	0.422	0.000	0.000	0.000	0.000
31	A	28	SER	0	0.012	0.004	14.097	0.019	0.019	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.015	-0.008	17.872	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	30	ILE	0	-0.016	0.008	21.198	0.008	0.008	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.016	-0.007	24.630	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	32	GLY	0	0.056	0.017	28.002	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	33	GLU	-1	-0.812	-0.866	28.740	0.096	0.096	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.030	0.009	28.579	0.009	0.009	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.833	-0.927	26.859	0.162	0.162	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.057	0.030	21.999	0.014	0.014	0.000	0.000	0.000	0.000
40	A	37	LYS	1	0.942	0.969	22.137	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.042	0.027	21.442	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.027	-0.012	19.240	0.016	0.016	0.000	0.000	0.000	0.000
43	A	40	GLY	0	0.006	0.005	17.096	0.031	0.031	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.036	-0.028	14.383	0.081	0.081	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.830	0.903	9.010	-0.807	-0.807	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.023	-0.014	13.174	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.034	-0.025	15.623	0.047	0.047	0.000	0.000	0.000	0.000
48	A	45	TYR	0	0.039	0.021	15.373	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.822	0.894	20.947	-0.126	-0.126	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.037	0.025	24.712	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.966	0.977	27.407	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	49	LYS	1	0.882	0.923	31.011	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.031	-0.011	32.958	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.060	-0.042	29.985	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	52	PRO	0	-0.014	-0.009	32.274	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.120	0.049	30.146	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	ASP	-1	-0.660	-0.788	29.061	0.056	0.056	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.010	0.001	28.789	0.000	0.000	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.007	-0.007	25.686	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	57	SER	0	0.010	-0.009	24.989	0.011	0.011	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.763	-0.856	24.051	0.032	0.032	0.000	0.000	0.000	0.000
62	A	59	GLY	0	0.013	0.007	23.766	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.021	-0.018	19.507	0.002	0.002	0.000	0.000	0.000	0.000
64	A	61	LEU	0	-0.002	-0.002	19.431	0.007	0.007	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.767	0.869	19.552	0.013	0.013	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.019	0.002	16.088	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.022	0.009	14.902	0.023	0.023	0.000	0.000	0.000	0.000
68	A	65	GLY	0	-0.004	-0.002	14.391	0.038	0.038	0.000	0.000	0.000	0.000
69	A	66	ASN	0	-0.078	-0.034	10.747	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.099	-0.077	9.335	0.036	0.036	0.000	0.000	0.000	0.000
71	A	68	ASP	-1	-0.803	-0.874	7.963	0.773	0.773	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.026	-0.021	11.106	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.003	0.001	14.124	0.039	0.039	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.026	-0.011	16.964	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.003	0.003	19.380	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.052	0.034	22.837	0.002	0.002	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.046	-0.050	25.687	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.034	-0.060	28.634	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.956	-0.991	30.893	0.098	0.098	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.006	0.003	28.939	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	78	GLY	0	0.031	0.015	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.880	0.927	26.904	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.916	-0.950	28.897	0.085	0.085	0.000	0.000	0.000	0.000
84	A	81	ILE	0	-0.040	-0.015	24.027	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.024	0.012	24.220	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.018	0.026	25.221	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.077	-0.068	26.324	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	85	LEU	0	0.013	-0.005	20.744	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	86	SER	0	0.016	0.015	23.036	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	87	PHE	0	-0.062	-0.030	24.499	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.766	0.867	24.115	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	89	THR	0	-0.021	-0.022	19.564	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	90	GLY	0	-0.020	0.008	21.671	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	91	PHE	0	-0.044	-0.023	16.381	0.008	0.008	0.000	0.000	0.000	0.000
95	A	92	TYR	0	-0.048	-0.050	21.624	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	93	THR	0	0.017	-0.005	22.034	0.026	0.026	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.015	0.025	23.004	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	95	THR	0	0.014	-0.014	24.508	0.009	0.009	0.000	0.000	0.000	0.000
99	A	96	GLU	-1	-0.879	-0.898	27.241	0.172	0.172	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.017	-0.009	21.421	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	98	PHE	0	-0.004	-0.022	25.883	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	SER	0	-0.083	-0.046	22.520	0.003	0.003	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.047	0.011	16.868	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.795	-0.861	18.127	0.575	0.575	0.000	0.000	0.000	0.000
105	A	102	PHE	0	0.050	0.012	14.677	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	ASN	0	-0.064	-0.034	16.599	0.048	0.048	0.000	0.000	0.000	0.000
107	A	104	GLY	0	0.049	0.014	14.591	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	105	GLN	0	-0.039	-0.021	10.484	0.164	0.164	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.816	0.909	14.141	-0.242	-0.242	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.048	0.033	17.053	0.041	0.041	0.000	0.000	0.000	0.000
111	A	108	HIS	1	0.771	0.844	18.139	-0.339	-0.339	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.002	-0.001	21.433	0.021	0.021	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.845	0.910	23.285	-0.261	-0.261	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.932	0.977	26.447	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.066	0.032	29.060	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.029	-0.001	32.713	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	114	TYR	0	-0.014	-0.025	35.854	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.031	0.013	38.214	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	116	GLY	0	0.038	0.030	35.992	0.003	0.003	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.855	0.954	37.068	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.032	-0.029	36.247	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	119	VAL	0	0.037	0.027	30.833	0.004	0.004	0.000	0.000	0.000	0.000
123	A	120	ILE	0	-0.013	-0.003	30.550	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.784	-0.870	27.262	0.236	0.236	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.816	-0.867	24.829	0.180	0.180	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.762	-0.856	21.724	0.311	0.311	0.000	0.000	0.000	0.000
127	A	124	SER	0	-0.023	-0.020	23.174	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.801	-0.888	18.701	0.206	0.206	0.000	0.000	0.000	0.000
129	A	126	ALA	0	-0.043	0.001	19.646	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.848	0.908	14.348	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	128	ILE	0	-0.001	0.020	17.217	0.031	0.031	0.000	0.000	0.000	0.000
132	A	129	LEU	0	0.019	0.000	18.072	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	130	THR	0	0.008	-0.010	21.750	0.002	0.002	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.015	0.002	22.059	0.002	0.002	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.025	-0.001	25.125	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.002	-0.006	28.191	0.013	0.013	0.000	0.000	0.000	0.000
137	A	134	GLY	0	-0.013	-0.015	29.873	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	135	VAL	0	-0.043	-0.009	26.855	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.029	-0.009	23.086	0.012	0.012	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.882	-0.933	26.518	0.205	0.205	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.004	-0.014	24.578	0.028	0.028	0.000	0.000	0.000	0.000
142	A	139	LYS	1	0.869	0.940	22.304	-0.371	-0.371	0.000	0.000	0.000	0.000
143	A	140	ASP	-1	-0.871	-0.931	22.699	0.288	0.288	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.016	-0.016	17.195	0.021	0.021	0.000	0.000	0.000	0.000
145	A	142	GLY	0	-0.013	0.007	18.653	0.030	0.030	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.025	-0.017	15.542	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	144	THR	0	-0.011	-0.018	18.666	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	PRO	0	-0.015	0.022	16.689	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.825	-0.879	16.295	0.025	0.025	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.043	-0.029	18.308	0.016	0.016	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.846	0.891	14.972	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	149	ASP	-1	-0.894	-0.943	22.007	0.076	0.076	0.000	0.000	0.000	0.000
153	A	150	LEU	0	-0.041	-0.027	21.673	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	GLU	-1	-0.813	-0.889	22.141	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.084	-0.036	24.831	0.002	0.002	0.000	0.000	0.000	0.000
156	A	153	GLY	0	0.033	0.027	27.482	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	154	GLN	0	0.008	-0.004	28.718	0.003	0.003	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.043	-0.042	31.671	0.005	0.005	0.000	0.000	0.000	0.000
159	A	156	ARG	1	0.811	0.881	34.296	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	157	ILE	0	-0.005	0.018	34.602	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.934	0.967	37.929	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	159	ILE	0	0.022	0.008	36.805	0.002	0.002	0.000	0.000	0.000	0.000
163	A	160	THR	0	-0.038	-0.024	41.157	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.952	0.982	40.127	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	162	PHE	0	0.073	0.047	45.700	-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)