FMO DATABASE

FMODB ID: G5G81

Calculation Name: 3LFJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LFJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RD54

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1764278.895606
FMO2-HF: Nuclear repulsion	1697461.058372
FMO2-HF: Total energy	-66817.837234
FMO2-MP2: Total energy	-67011.122428

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-15.087	-10.302	5.255	-4.468	-5.571	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.006

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	1	MET	0	-0.004	0.018	3.216	-4.130	-2.062	0.088	-1.042	-1.115	-0.001
4	A	2	TRP	0	-0.039	-0.039	5.937	0.369	0.369	0.000	0.000	0.000	0.000
5	A	3	LYS	1	0.823	0.911	5.007	-1.294	-1.294	0.000	0.000	0.000	0.000
6	A	4	ILE	0	0.026	0.005	6.692	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.058	-0.020	10.264	0.163	0.163	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.018	-0.012	12.357	0.062	0.062	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.024	0.021	15.154	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.787	0.897	17.653	0.101	0.101	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.010	0.001	21.344	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	10	ASP	-1	-0.774	-0.887	24.218	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.827	-0.907	26.768	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	12	ARG	1	0.857	0.923	29.193	0.076	0.076	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.023	0.001	23.756	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.013	0.009	22.719	0.003	0.003	0.000	0.000	0.000	0.000
17	A	15	HIS	0	0.007	-0.014	26.748	0.007	0.007	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.020	-0.002	29.938	0.004	0.004	0.000	0.000	0.000	0.000
19	A	17	GLN	0	0.038	0.021	29.673	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.008	0.007	26.748	0.001	0.001	0.000	0.000	0.000	0.000
21	A	19	MET	0	0.064	0.027	20.751	0.012	0.012	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.015	-0.018	23.790	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.832	0.911	25.779	0.068	0.068	0.000	0.000	0.000	0.000
24	A	22	TRP	0	0.011	-0.005	21.805	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	MET	0	0.012	0.010	16.752	0.017	0.017	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.913	0.967	20.055	0.115	0.115	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.008	0.013	20.556	0.009	0.009	0.000	0.000	0.000	0.000
28	A	26	PHE	0	-0.059	-0.042	15.302	0.023	0.023	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.015	0.001	16.701	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.934	-0.963	13.093	-0.436	-0.436	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.057	-0.023	12.991	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.045	-0.040	13.403	0.065	0.065	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.017	0.000	15.225	0.035	0.035	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.030	-0.022	13.260	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	33	ILE	0	0.010	0.006	16.552	0.047	0.047	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.034	-0.017	15.408	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.747	-0.904	19.970	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.791	-0.871	23.624	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	37	GLU	-1	-0.887	-0.914	25.270	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.008	-0.013	23.998	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.020	-0.013	23.431	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.015	-0.008	24.691	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.822	-0.898	28.224	-0.138	-0.138	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.817	-0.929	28.182	-0.237	-0.237	0.000	0.000	0.000	0.000
45	A	43	PHE	0	-0.048	-0.004	30.100	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	44	MET	0	0.012	-0.009	29.698	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.798	0.906	24.647	0.229	0.229	0.000	0.000	0.000	0.000
48	A	46	ASN	0	0.000	0.017	26.865	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	47	ILE	0	-0.020	-0.011	29.284	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.022	-0.044	25.638	0.003	0.003	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.041	-0.027	24.486	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	50	MET	0	-0.066	-0.034	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.043	-0.006	28.273	0.008	0.008	0.000	0.000	0.000	0.000
54	A	52	ALA	0	-0.001	0.012	23.509	0.007	0.007	0.000	0.000	0.000	0.000
55	A	53	PRO	0	-0.022	-0.016	23.017	0.011	0.011	0.000	0.000	0.000	0.000
56	A	54	PRO	0	0.004	-0.012	24.017	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	55	GLY	0	-0.001	0.010	23.117	0.006	0.006	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.035	-0.005	18.543	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.863	0.931	13.405	0.910	0.910	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.051	0.013	18.228	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.778	0.889	12.086	1.032	1.032	0.000	0.000	0.000	0.000
62	A	60	VAL	0	0.022	0.004	18.151	0.034	0.034	0.000	0.000	0.000	0.000
63	A	61	PHE	0	-0.014	-0.005	14.706	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.099	0.051	19.500	0.033	0.033	0.000	0.000	0.000	0.000
65	A	63	VAL	0	0.000	-0.018	19.273	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.871	-0.933	18.102	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.034	-0.016	17.659	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.014	0.009	15.013	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.011	0.019	13.418	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	68	LYS	1	0.834	0.921	12.388	0.382	0.382	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.779	-0.881	11.327	-1.269	-1.269	0.000	0.000	0.000	0.000
72	A	70	TRP	0	0.031	0.011	7.961	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.040	-0.038	8.016	-0.268	-0.268	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.011	0.013	8.587	0.457	0.457	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.863	0.914	4.080	-1.288	-0.955	0.001	-0.098	-0.235	0.000
76	A	74	THR	0	-0.004	-0.001	2.701	0.687	1.760	0.222	-0.364	-0.931	-0.001
77	A	75	SER	0	0.020	0.009	2.075	-10.146	-9.679	4.889	-2.764	-2.592	-0.036
78	A	76	VAL	0	-0.041	-0.025	4.251	-0.164	0.105	0.000	-0.050	-0.218	0.000
79	A	77	GLU	-1	-0.768	-0.857	3.023	0.261	0.793	0.056	-0.143	-0.445	0.000
80	A	78	GLU	-1	-0.751	-0.834	4.724	-0.273	-0.230	-0.001	-0.007	-0.035	0.000
81	A	79	LYS	1	0.884	0.937	7.638	0.535	0.535	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.007	0.011	9.573	0.023	0.023	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.023	0.011	12.025	0.115	0.115	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.008	-0.001	12.923	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.034	-0.022	16.351	0.046	0.046	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.075	0.030	16.926	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.842	0.909	22.122	0.127	0.127	0.000	0.000	0.000	0.000
88	A	86	ASN	0	0.030	0.016	25.094	0.017	0.017	0.000	0.000	0.000	0.000
89	A	87	ILE	0	0.053	0.015	24.752	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.843	-0.915	24.622	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.020	-0.031	21.373	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	CYS	0	-0.015	0.002	20.041	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.797	0.878	20.018	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.828	0.903	21.395	0.084	0.084	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.003	0.008	16.295	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	MET	0	-0.026	0.000	16.779	0.014	0.014	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.782	-0.859	17.634	0.161	0.161	0.000	0.000	0.000	0.000
98	A	96	GLY	0	-0.021	0.008	17.823	0.012	0.012	0.000	0.000	0.000	0.000
99	A	97	GLY	0	-0.036	-0.021	14.492	0.002	0.002	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.029	-0.013	11.921	0.061	0.061	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.033	-0.011	9.772	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	ILE	0	0.031	-0.012	12.434	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	101	THR	0	0.025	0.013	13.342	0.020	0.020	0.000	0.000	0.000	0.000
104	A	102	THR	0	-0.039	-0.025	16.043	0.010	0.010	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.003	0.002	17.997	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.017	-0.001	20.699	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	105	ILE	0	0.034	0.007	23.274	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	106	GLY	0	0.019	-0.010	26.307	0.006	0.006	0.000	0.000	0.000	0.000
109	A	107	GLY	0	-0.022	-0.006	27.954	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	108	VAL	0	-0.035	-0.003	29.399	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.041	0.017	31.877	0.007	0.007	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.854	0.919	35.332	0.011	0.011	0.000	0.000	0.000	0.000
113	A	111	THR	0	0.054	0.022	37.336	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	112	PRO	0	-0.022	-0.028	40.075	0.003	0.003	0.000	0.000	0.000	0.000
115	A	113	GLN	0	0.062	0.030	39.144	0.001	0.001	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.742	0.870	31.998	0.027	0.027	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.866	0.940	38.422	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	116	GLY	0	0.002	-0.004	37.904	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.026	-0.009	34.148	0.004	0.004	0.000	0.000	0.000	0.000
120	A	118	SER	0	0.030	0.016	33.754	0.002	0.002	0.000	0.000	0.000	0.000
121	A	119	GLN	0	0.019	0.011	35.279	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.022	-0.026	32.309	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	121	VAL	0	0.027	0.020	30.608	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	122	SER	0	-0.003	-0.005	33.546	0.005	0.005	0.000	0.000	0.000	0.000
125	A	123	LEU	0	0.029	0.014	30.584	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	124	SER	0	-0.014	-0.033	34.582	0.002	0.002	0.000	0.000	0.000	0.000
127	A	125	GLU	-1	-0.810	-0.905	34.930	0.041	0.041	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.809	-0.880	34.534	0.031	0.031	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.795	-0.851	31.028	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	VAL	0	0.022	0.007	30.105	0.006	0.006	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.792	0.858	30.671	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	130	THR	0	-0.030	-0.024	26.872	0.011	0.011	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.010	-0.007	25.375	0.010	0.010	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.004	0.003	26.147	0.017	0.017	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.778	-0.852	25.538	0.121	0.121	0.000	0.000	0.000	0.000
136	A	134	LEU	0	0.042	0.015	21.435	0.019	0.019	0.000	0.000	0.000	0.000
137	A	135	LYS	1	0.914	0.957	22.350	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.100	-0.075	23.802	0.020	0.020	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.750	0.868	21.604	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	138	TYR	0	-0.016	-0.044	17.985	0.037	0.037	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.069	-0.023	18.492	0.019	0.019	0.000	0.000	0.000	0.000
142	A	140	VAL	0	-0.012	0.019	19.134	0.011	0.011	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.860	-0.946	20.104	0.108	0.108	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.008	0.003	21.699	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	143	TYR	0	-0.014	-0.013	21.715	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.009	0.008	26.253	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	145	GLN	0	0.008	-0.020	26.322	0.009	0.009	0.000	0.000	0.000	0.000
148	A	146	MET	0	0.004	0.034	27.678	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	147	ILE	0	-0.013	-0.020	27.577	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	148	PRO	0	0.060	0.031	24.622	0.011	0.011	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.849	-0.910	26.994	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	150	SER	0	-0.072	-0.036	30.233	0.002	0.002	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.895	-0.954	31.113	0.024	0.024	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.867	0.950	24.469	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	153	ILE	0	-0.009	0.006	30.415	0.007	0.007	0.000	0.000	0.000	0.000
156	A	154	HIS	0	0.042	0.013	25.723	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.030	0.005	27.193	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.025	-0.010	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	157	THR	0	0.003	-0.003	32.331	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	158	VAL	0	-0.045	-0.020	31.821	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	159	VAL	0	0.015	0.000	33.382	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.835	-0.920	35.090	0.071	0.071	0.000	0.000	0.000	0.000
163	A	161	LYS	1	0.923	0.972	36.755	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	162	TYR	0	-0.047	-0.021	36.781	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	163	PHE	0	-0.061	-0.031	36.314	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	164	PRO	0	0.051	0.039	38.738	0.005	0.005	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.865	-0.912	38.168	0.058	0.058	0.000	0.000	0.000	0.000

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