FMO DATABASE

FMODB ID: LN4L9

Calculation Name: 3EY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q14318

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-905306.139715
FMO2-HF: Nuclear repulsion	860104.337011
FMO2-HF: Total energy	-45201.802703
FMO2-MP2: Total energy	-45331.161897

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:33:MET)

Summations of interaction energy for fragment #1(A:33:MET)

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.
-2.774	-0.795	0.001	-0.758	-1.223	0.001

Interaction energy analysis for fragmet #1(A:33:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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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	35	GLU	-1	-0.870	-0.927	3.875	-0.463	1.200	-0.005	-0.695	-0.963	0.001
4	A	36	TRP	0	-0.036	-0.032	6.640	0.517	0.517	0.000	0.000	0.000	0.000
5	A	37	LEU	0	0.012	0.014	10.271	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	38	ASP	-1	-0.800	-0.911	13.217	0.385	0.385	0.000	0.000	0.000	0.000
7	A	39	ILE	0	-0.034	-0.022	16.566	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	40	LEU	0	-0.016	-0.010	18.730	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	41	GLY	0	0.002	0.028	20.257	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	42	ASN	0	-0.046	-0.043	21.410	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	43	GLY	0	0.008	0.003	19.039	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	44	LEU	0	-0.044	-0.035	19.528	0.051	0.051	0.000	0.000	0.000	0.000
13	A	45	LEU	0	0.019	0.017	19.478	0.008	0.008	0.000	0.000	0.000	0.000
14	A	46	ARG	1	0.881	0.955	12.588	-0.789	-0.789	0.000	0.000	0.000	0.000
15	A	47	LYS	1	0.840	0.918	11.666	-1.231	-1.231	0.000	0.000	0.000	0.000
16	A	48	LYS	1	0.848	0.909	4.616	-5.794	-5.712	-0.001	-0.015	-0.066	0.000
17	A	49	THR	0	-0.042	-0.027	6.709	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.066	-0.036	6.263	1.063	1.063	0.000	0.000	0.000	0.000
19	A	51	VAL	0	0.015	0.001	6.293	0.172	0.172	0.000	0.000	0.000	0.000
20	A	52	PRO	0	-0.028	-0.031	4.549	-0.256	-0.022	0.007	-0.048	-0.194	0.000
21	A	53	GLY	0	0.068	0.058	7.590	-0.316	-0.316	0.000	0.000	0.000	0.000
22	A	54	PRO	0	0.000	0.007	9.795	0.178	0.178	0.000	0.000	0.000	0.000
23	A	55	PRO	0	-0.004	-0.017	10.262	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	56	GLY	0	0.002	0.008	12.181	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	57	SER	0	-0.070	-0.026	12.331	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	58	SER	0	0.002	-0.004	14.462	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	59	ARG	1	0.850	0.919	11.812	-0.694	-0.694	0.000	0.000	0.000	0.000
28	A	60	PRO	0	0.000	0.026	17.784	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	61	VAL	0	-0.011	-0.013	21.225	0.000	0.000	0.000	0.000	0.000	0.000
30	A	62	LYS	1	0.813	0.884	23.960	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	63	GLY	0	-0.012	-0.002	26.363	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	64	GLN	0	-0.054	-0.034	24.088	0.017	0.017	0.000	0.000	0.000	0.000
33	A	65	VAL	0	0.007	0.008	27.363	0.011	0.011	0.000	0.000	0.000	0.000
34	A	66	VAL	0	-0.038	-0.022	22.921	0.016	0.016	0.000	0.000	0.000	0.000
35	A	67	THR	0	0.017	-0.001	23.588	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	68	VAL	0	-0.036	-0.026	20.411	0.047	0.047	0.000	0.000	0.000	0.000
37	A	69	HIS	0	-0.072	-0.017	19.101	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	70	LEU	0	-0.014	-0.012	19.330	0.067	0.067	0.000	0.000	0.000	0.000
39	A	71	GLN	0	-0.001	0.009	16.692	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	72	THR	0	-0.006	-0.018	20.258	0.025	0.025	0.000	0.000	0.000	0.000
41	A	73	SER	0	0.006	0.006	20.388	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	74	LEU	0	0.039	0.013	22.328	0.013	0.013	0.000	0.000	0.000	0.000
43	A	75	GLU	-1	-0.936	-0.973	20.935	0.343	0.343	0.000	0.000	0.000	0.000
44	A	76	ASN	0	-0.004	0.021	20.889	0.034	0.034	0.000	0.000	0.000	0.000
45	A	77	GLY	0	0.030	0.023	20.732	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	78	THR	0	-0.067	-0.060	21.657	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	79	ARG	1	0.812	0.870	20.318	-0.408	-0.408	0.000	0.000	0.000	0.000
48	A	80	VAL	0	-0.035	-0.022	24.166	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	81	GLN	0	-0.046	-0.035	25.149	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	82	GLU	-1	-0.804	-0.882	21.942	0.441	0.441	0.000	0.000	0.000	0.000
51	A	83	GLU	-1	-0.861	-0.909	23.909	0.260	0.260	0.000	0.000	0.000	0.000
52	A	84	PRO	0	0.006	-0.001	23.271	0.036	0.036	0.000	0.000	0.000	0.000
53	A	85	GLU	-1	-0.846	-0.914	23.906	0.354	0.354	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.001	0.018	24.410	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	87	VAL	0	0.003	-0.006	25.704	0.023	0.023	0.000	0.000	0.000	0.000
56	A	88	PHE	0	-0.027	-0.009	23.456	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	89	THR	0	0.014	-0.001	27.878	0.010	0.010	0.000	0.000	0.000	0.000
58	A	90	LEU	0	-0.044	-0.020	22.221	0.005	0.005	0.000	0.000	0.000	0.000
59	A	91	GLY	0	0.019	-0.009	26.402	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	92	ASP	-1	-0.838	-0.893	28.602	0.212	0.212	0.000	0.000	0.000	0.000
61	A	93	CYS	0	-0.035	-0.030	30.441	0.008	0.008	0.000	0.000	0.000	0.000
62	A	94	ASP	-1	-0.946	-0.963	32.529	0.210	0.210	0.000	0.000	0.000	0.000
63	A	95	VAL	0	-0.037	-0.007	26.076	0.012	0.012	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.005	0.005	24.281	0.002	0.002	0.000	0.000	0.000	0.000
65	A	97	GLN	0	0.054	0.017	25.271	0.025	0.025	0.000	0.000	0.000	0.000
66	A	98	ALA	0	0.013	-0.002	21.297	0.024	0.024	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.016	0.018	20.346	0.068	0.068	0.000	0.000	0.000	0.000
68	A	100	ASP	-1	-0.764	-0.880	21.837	0.331	0.331	0.000	0.000	0.000	0.000
69	A	101	LEU	0	-0.015	-0.010	22.197	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	102	SER	0	-0.054	-0.055	17.239	0.033	0.033	0.000	0.000	0.000	0.000
71	A	103	VAL	0	0.067	0.019	17.219	0.077	0.077	0.000	0.000	0.000	0.000
72	A	104	PRO	0	0.007	0.008	18.519	0.024	0.024	0.000	0.000	0.000	0.000
73	A	105	LEU	0	-0.064	-0.028	15.190	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	106	MET	0	-0.066	-0.021	13.852	0.122	0.122	0.000	0.000	0.000	0.000
75	A	107	ASP	-1	-0.827	-0.894	12.081	0.734	0.734	0.000	0.000	0.000	0.000
76	A	108	VAL	0	-0.011	-0.024	14.321	0.094	0.094	0.000	0.000	0.000	0.000
77	A	109	GLY	0	0.022	0.005	14.618	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	110	GLU	-1	-0.806	-0.867	9.845	1.820	1.820	0.000	0.000	0.000	0.000
79	A	111	THR	0	-0.002	-0.007	11.050	-0.198	-0.198	0.000	0.000	0.000	0.000
80	A	112	ALA	0	-0.022	-0.021	10.237	0.415	0.415	0.000	0.000	0.000	0.000
81	A	113	MET	0	0.016	0.024	11.367	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	114	VAL	0	-0.016	-0.020	13.005	0.083	0.083	0.000	0.000	0.000	0.000
83	A	115	THR	0	-0.008	0.011	14.897	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	116	ALA	0	-0.010	-0.012	17.345	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.741	-0.873	20.862	0.251	0.251	0.000	0.000	0.000	0.000
86	A	118	SER	0	0.011	0.009	24.125	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	119	LYS	1	0.886	0.962	26.687	-0.228	-0.228	0.000	0.000	0.000	0.000
88	A	120	TYR	0	-0.022	-0.023	23.999	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	121	CYS	0	-0.041	-0.010	24.208	0.031	0.031	0.000	0.000	0.000	0.000
90	A	122	TYR	0	0.067	0.027	26.690	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	123	GLY	0	0.019	0.012	29.864	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	124	PRO	0	0.016	-0.011	31.682	0.003	0.003	0.000	0.000	0.000	0.000
93	A	125	GLN	0	-0.020	0.002	34.334	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	126	GLY	0	0.009	0.016	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	127	ARG	1	0.883	0.932	28.595	-0.277	-0.277	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.007	0.017	32.507	0.005	0.005	0.000	0.000	0.000	0.000
97	A	129	PRO	0	0.001	-0.009	33.879	0.005	0.005	0.000	0.000	0.000	0.000
98	A	130	TYR	0	-0.003	-0.020	30.462	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	131	ILE	0	0.007	0.015	26.912	0.012	0.012	0.000	0.000	0.000	0.000
100	A	132	PRO	0	0.029	0.008	30.212	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	133	PRO	0	-0.017	-0.007	31.420	0.013	0.013	0.000	0.000	0.000	0.000
102	A	134	HIS	0	-0.030	-0.034	30.894	0.002	0.002	0.000	0.000	0.000	0.000
103	A	135	ALA	0	-0.003	0.019	27.678	0.007	0.007	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.019	0.020	23.111	0.010	0.010	0.000	0.000	0.000	0.000
105	A	137	LEU	0	-0.031	-0.031	22.404	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	138	CYS	0	-0.052	-0.019	17.229	0.051	0.051	0.000	0.000	0.000	0.000
107	A	139	LEU	0	0.006	0.001	17.758	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	140	GLU	-1	-0.873	-0.933	13.788	0.998	0.998	0.000	0.000	0.000	0.000
109	A	141	VAL	0	0.024	-0.003	15.165	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	142	THR	0	0.020	0.022	14.885	0.183	0.183	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.004	0.003	16.111	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	144	LYS	1	0.813	0.884	17.745	-0.379	-0.379	0.000	0.000	0.000	0.000
113	A	145	THR	0	0.001	-0.006	20.002	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	146	ALA	0	-0.008	-0.003	21.948	0.013	0.013	0.000	0.000	0.000	0.000
115	A	147	VAL	0	-0.020	-0.003	23.664	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	148	ASP	-1	-0.844	-0.908	27.222	0.218	0.218	0.000	0.000	0.000	0.000
117	A	149	GLY	0	0.035	0.023	29.576	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	PRO	0	-0.056	-0.022	32.311	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)