FMO DATABASE

FMODB ID: N18GQ

Calculation Name: 2E4M-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E4M

Chain ID: C

ChEMBL ID:

UniProt ID: Q9LBR4

Base Structure: X-ray

Registration Date: 2023-03-13

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1408617.219463
FMO2-HF: Nuclear repulsion	1352019.93518
FMO2-HF: Total energy	-56597.284283
FMO2-MP2: Total energy	-56766.015565

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(C:4:GLU)

Summations of interaction energy for fragment #1(C:4:GLU)

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.
-24.108	-20.413	13.137	-8.197	-8.633	0.092

Interaction energy analysis for fragmet #1(C:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.844 / q_NPA : -0.920

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	C	6	THR	0	0.075	0.060	3.892	2.878	4.944	-0.012	-0.958	-1.096	0.005
4	C	7	PHE	0	-0.025	-0.035	5.967	-4.514	-4.514	0.000	0.000	0.000	0.000
5	C	8	LEU	0	0.025	0.030	9.513	-1.644	-1.644	0.000	0.000	0.000	0.000
6	C	9	PRO	0	-0.004	0.011	11.609	-0.027	-0.027	0.000	0.000	0.000	0.000
7	C	10	ASN	0	0.072	0.042	14.827	1.180	1.180	0.000	0.000	0.000	0.000
8	C	11	GLY	0	-0.017	-0.004	16.548	-0.840	-0.840	0.000	0.000	0.000	0.000
9	C	12	ASN	0	0.008	0.003	18.602	0.952	0.952	0.000	0.000	0.000	0.000
10	C	13	TYR	0	-0.027	-0.025	15.000	0.301	0.301	0.000	0.000	0.000	0.000
11	C	14	LYS	1	0.844	0.938	19.480	-13.490	-13.490	0.000	0.000	0.000	0.000
12	C	15	ILE	0	0.023	0.010	15.982	0.885	0.885	0.000	0.000	0.000	0.000
13	C	16	LYS	1	0.829	0.928	18.066	-16.025	-16.025	0.000	0.000	0.000	0.000
14	C	17	SER	0	0.065	0.039	17.395	1.212	1.212	0.000	0.000	0.000	0.000
15	C	18	LEU	0	0.009	-0.014	14.960	-0.370	-0.370	0.000	0.000	0.000	0.000
16	C	19	PHE	0	0.012	0.022	18.698	-0.582	-0.582	0.000	0.000	0.000	0.000
17	C	20	SER	0	0.037	0.009	22.101	-0.787	-0.787	0.000	0.000	0.000	0.000
18	C	21	ASP	-1	-0.825	-0.913	21.895	15.213	15.213	0.000	0.000	0.000	0.000
19	C	22	SER	0	-0.022	-0.016	23.742	-0.244	-0.244	0.000	0.000	0.000	0.000
20	C	23	LEU	0	-0.011	0.001	24.868	-0.383	-0.383	0.000	0.000	0.000	0.000
21	C	24	TYR	0	-0.047	-0.052	21.926	0.510	0.510	0.000	0.000	0.000	0.000
22	C	25	LEU	0	-0.009	0.002	18.593	-0.495	-0.495	0.000	0.000	0.000	0.000
23	C	26	THR	0	-0.057	-0.029	22.319	-0.220	-0.220	0.000	0.000	0.000	0.000
24	C	27	TYR	0	-0.022	-0.025	25.074	0.272	0.272	0.000	0.000	0.000	0.000
25	C	28	SER	0	0.022	0.002	26.684	-0.324	-0.324	0.000	0.000	0.000	0.000
26	C	29	SER	0	-0.010	0.012	30.481	-0.135	-0.135	0.000	0.000	0.000	0.000
27	C	30	GLY	0	0.003	0.006	30.342	-0.162	-0.162	0.000	0.000	0.000	0.000
28	C	31	SER	0	0.007	0.002	28.369	0.359	0.359	0.000	0.000	0.000	0.000
29	C	32	LEU	0	-0.005	-0.014	20.629	0.021	0.021	0.000	0.000	0.000	0.000
30	C	33	SER	0	0.025	0.017	24.614	-0.026	-0.026	0.000	0.000	0.000	0.000
31	C	34	PHE	0	0.017	0.002	18.830	0.286	0.286	0.000	0.000	0.000	0.000
32	C	35	LEU	0	0.018	0.022	24.956	-0.527	-0.527	0.000	0.000	0.000	0.000
33	C	36	ASN	0	0.007	-0.003	27.353	0.342	0.342	0.000	0.000	0.000	0.000
34	C	37	THR	0	-0.013	0.004	27.354	0.088	0.088	0.000	0.000	0.000	0.000
35	C	38	SER	0	-0.016	-0.019	28.627	-0.544	-0.544	0.000	0.000	0.000	0.000
36	C	39	SER	0	0.027	0.001	28.918	0.442	0.442	0.000	0.000	0.000	0.000
37	C	40	LEU	0	0.045	0.021	30.399	0.039	0.039	0.000	0.000	0.000	0.000
38	C	41	ASP	-1	-0.819	-0.929	27.617	11.618	11.618	0.000	0.000	0.000	0.000
39	C	42	ASN	0	0.010	0.003	26.536	0.400	0.400	0.000	0.000	0.000	0.000
40	C	43	GLN	0	0.041	0.043	24.638	0.517	0.517	0.000	0.000	0.000	0.000
41	C	44	LYS	1	0.793	0.911	22.942	-11.069	-11.069	0.000	0.000	0.000	0.000
42	C	45	TRP	0	-0.003	-0.014	18.771	-0.097	-0.097	0.000	0.000	0.000	0.000
43	C	46	LYS	1	0.866	0.930	19.313	-14.780	-14.780	0.000	0.000	0.000	0.000
44	C	47	LEU	0	0.006	0.004	12.572	0.270	0.270	0.000	0.000	0.000	0.000
45	C	48	GLU	-1	-0.884	-0.953	14.990	15.029	15.029	0.000	0.000	0.000	0.000
46	C	49	TYR	0	-0.010	-0.003	9.485	-0.406	-0.406	0.000	0.000	0.000	0.000
47	C	50	ILE	0	-0.033	-0.024	12.852	-2.284	-2.284	0.000	0.000	0.000	0.000
48	C	51	SER	0	0.058	0.013	13.490	0.478	0.478	0.000	0.000	0.000	0.000
49	C	52	SER	0	-0.048	-0.025	14.538	0.419	0.419	0.000	0.000	0.000	0.000
50	C	53	SER	0	-0.020	-0.008	14.158	-1.329	-1.329	0.000	0.000	0.000	0.000
51	C	54	ASN	0	0.032	0.029	9.375	2.491	2.491	0.000	0.000	0.000	0.000
52	C	55	GLY	0	0.045	0.042	8.321	-0.409	-0.409	0.000	0.000	0.000	0.000
53	C	56	PHE	0	-0.024	-0.028	8.274	-2.525	-2.525	0.000	0.000	0.000	0.000
54	C	57	ARG	1	0.914	0.964	11.451	-17.978	-17.978	0.000	0.000	0.000	0.000
55	C	58	PHE	0	0.037	0.013	11.880	-0.016	-0.016	0.000	0.000	0.000	0.000
56	C	59	SER	0	0.000	-0.002	16.686	-0.795	-0.795	0.000	0.000	0.000	0.000
57	C	60	ASN	0	0.026	0.000	20.525	-0.239	-0.239	0.000	0.000	0.000	0.000
58	C	61	VAL	0	-0.025	-0.022	23.235	-0.308	-0.308	0.000	0.000	0.000	0.000
59	C	62	ALA	0	-0.009	0.005	25.400	-0.434	-0.434	0.000	0.000	0.000	0.000
60	C	63	GLU	-1	-0.820	-0.885	26.898	10.516	10.516	0.000	0.000	0.000	0.000
61	C	64	PRO	0	0.016	0.016	25.264	0.496	0.496	0.000	0.000	0.000	0.000
62	C	65	ASN	0	-0.039	-0.033	25.480	-0.345	-0.345	0.000	0.000	0.000	0.000
63	C	66	LYS	1	0.837	0.924	24.207	-11.394	-11.394	0.000	0.000	0.000	0.000
64	C	67	TYR	0	-0.009	-0.019	18.817	0.160	0.160	0.000	0.000	0.000	0.000
65	C	68	LEU	0	-0.029	-0.004	17.160	-0.463	-0.463	0.000	0.000	0.000	0.000
66	C	69	ALA	0	-0.019	-0.006	17.167	1.191	1.191	0.000	0.000	0.000	0.000
67	C	70	TYR	0	0.055	0.026	15.412	-0.470	-0.470	0.000	0.000	0.000	0.000
68	C	71	ASN	0	0.001	-0.010	19.607	-0.268	-0.268	0.000	0.000	0.000	0.000
69	C	72	ASP	-1	-0.852	-0.928	22.471	13.356	13.356	0.000	0.000	0.000	0.000
70	C	73	TYR	0	-0.054	-0.019	24.824	-0.227	-0.227	0.000	0.000	0.000	0.000
71	C	74	GLY	0	0.037	0.025	21.106	-0.055	-0.055	0.000	0.000	0.000	0.000
72	C	75	PHE	0	-0.022	-0.011	20.556	0.753	0.753	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.028	-0.017	16.754	0.272	0.272	0.000	0.000	0.000	0.000
74	C	77	TYR	0	-0.016	-0.010	20.180	-0.952	-0.952	0.000	0.000	0.000	0.000
75	C	78	LEU	0	-0.009	-0.005	21.464	0.698	0.698	0.000	0.000	0.000	0.000
76	C	79	SER	0	-0.012	-0.012	22.476	-0.692	-0.692	0.000	0.000	0.000	0.000
77	C	80	SER	0	0.010	0.003	23.335	0.394	0.394	0.000	0.000	0.000	0.000
78	C	81	SER	0	-0.061	-0.023	20.657	-0.529	-0.529	0.000	0.000	0.000	0.000
79	C	82	SER	0	0.054	0.017	22.245	-0.532	-0.532	0.000	0.000	0.000	0.000
80	C	83	ASN	0	-0.051	-0.012	18.831	0.674	0.674	0.000	0.000	0.000	0.000
81	C	84	ASN	0	0.061	0.025	17.390	-0.086	-0.086	0.000	0.000	0.000	0.000
82	C	85	SER	0	0.025	-0.002	16.636	-0.076	-0.076	0.000	0.000	0.000	0.000
83	C	86	LEU	0	-0.039	0.000	12.262	-0.201	-0.201	0.000	0.000	0.000	0.000
84	C	87	TRP	0	0.008	-0.001	9.896	0.176	0.176	0.000	0.000	0.000	0.000
85	C	88	ASN	0	-0.007	-0.024	1.806	-24.262	-27.250	10.304	-4.149	-3.167	0.055
86	C	89	PRO	0	-0.024	-0.017	5.986	2.282	2.282	0.000	0.000	0.000	0.000
87	C	90	ILE	0	0.057	0.042	2.268	-5.840	-1.386	2.846	-3.064	-4.235	0.032
88	C	91	LYS	1	0.835	0.913	4.730	-39.510	-39.347	-0.001	-0.026	-0.135	0.000
89	C	92	ILE	0	0.051	0.032	5.393	2.013	2.013	0.000	0.000	0.000	0.000
90	C	93	ALA	0	-0.012	-0.017	6.972	-2.906	-2.906	0.000	0.000	0.000	0.000
91	C	94	ILE	0	0.004	-0.002	10.234	1.208	1.208	0.000	0.000	0.000	0.000
92	C	95	ASN	0	0.018	-0.001	12.772	0.909	0.909	0.000	0.000	0.000	0.000
93	C	96	SER	0	-0.007	0.008	11.431	-1.184	-1.184	0.000	0.000	0.000	0.000
94	C	97	TYR	0	-0.016	-0.016	7.685	0.564	0.564	0.000	0.000	0.000	0.000
95	C	98	ILE	0	0.082	0.063	6.774	-3.859	-3.859	0.000	0.000	0.000	0.000
96	C	99	ILE	0	-0.045	-0.020	7.450	5.498	5.498	0.000	0.000	0.000	0.000
97	C	100	CYS	0	0.052	0.035	6.167	-4.853	-4.853	0.000	0.000	0.000	0.000
98	C	101	THR	0	0.004	-0.010	8.519	-1.076	-1.076	0.000	0.000	0.000	0.000
99	C	102	LEU	0	-0.036	-0.006	8.575	3.575	3.575	0.000	0.000	0.000	0.000
100	C	103	SER	0	-0.024	-0.026	10.274	-2.720	-2.720	0.000	0.000	0.000	0.000
101	C	104	ILE	0	0.007	0.011	13.141	-0.834	-0.834	0.000	0.000	0.000	0.000
102	C	105	VAL	0	0.058	0.025	10.803	1.542	1.542	0.000	0.000	0.000	0.000
103	C	106	ASN	0	-0.036	-0.026	12.672	-1.417	-1.417	0.000	0.000	0.000	0.000
104	C	107	VAL	0	-0.034	0.003	13.971	-1.176	-1.176	0.000	0.000	0.000	0.000
105	C	108	THR	0	-0.018	-0.015	12.881	1.147	1.147	0.000	0.000	0.000	0.000
106	C	109	ASP	-1	-0.858	-0.915	7.887	37.361	37.361	0.000	0.000	0.000	0.000
107	C	110	TYR	0	-0.017	-0.017	10.598	-3.035	-3.035	0.000	0.000	0.000	0.000
108	C	111	ALA	0	0.007	0.016	9.893	2.796	2.796	0.000	0.000	0.000	0.000
109	C	112	TRP	0	-0.023	-0.017	11.738	-2.578	-2.578	0.000	0.000	0.000	0.000
110	C	113	THR	0	-0.012	-0.006	13.974	0.994	0.994	0.000	0.000	0.000	0.000
111	C	114	ILE	0	-0.044	-0.006	16.451	-0.986	-0.986	0.000	0.000	0.000	0.000
112	C	115	TYR	0	0.043	0.018	19.346	0.004	0.004	0.000	0.000	0.000	0.000
113	C	116	ASP	-1	-0.800	-0.890	21.896	13.662	13.662	0.000	0.000	0.000	0.000
114	C	117	ASN	0	-0.042	-0.024	24.408	-0.235	-0.235	0.000	0.000	0.000	0.000
115	C	118	ASN	0	-0.004	-0.002	26.874	-0.178	-0.178	0.000	0.000	0.000	0.000
116	C	119	ASN	0	-0.015	-0.021	24.145	0.162	0.162	0.000	0.000	0.000	0.000
117	C	120	ASN	0	0.006	0.022	25.618	0.324	0.324	0.000	0.000	0.000	0.000
118	C	121	ILE	0	0.030	0.002	22.610	0.192	0.192	0.000	0.000	0.000	0.000
119	C	122	THR	0	-0.038	-0.032	25.923	0.182	0.182	0.000	0.000	0.000	0.000
120	C	123	ASP	-1	-0.941	-0.970	28.791	10.463	10.463	0.000	0.000	0.000	0.000
121	C	124	GLN	0	-0.031	0.004	24.283	0.218	0.218	0.000	0.000	0.000	0.000
122	C	125	PRO	0	-0.029	-0.007	23.554	0.334	0.334	0.000	0.000	0.000	0.000
123	C	126	ILE	0	-0.039	-0.019	17.174	0.438	0.438	0.000	0.000	0.000	0.000
124	C	127	LEU	0	0.010	0.007	19.216	-0.480	-0.480	0.000	0.000	0.000	0.000
125	C	128	ASN	0	-0.006	-0.027	14.372	2.168	2.168	0.000	0.000	0.000	0.000
126	C	129	LEU	0	-0.028	-0.013	15.463	-1.166	-1.166	0.000	0.000	0.000	0.000
127	C	130	PRO	0	0.017	0.009	14.207	1.686	1.686	0.000	0.000	0.000	0.000
128	C	131	ASN	0	-0.068	-0.035	8.410	2.489	2.489	0.000	0.000	0.000	0.000
129	C	132	PHE	0	0.018	0.002	11.112	-0.253	-0.253	0.000	0.000	0.000	0.000
130	C	133	ASP	-1	-0.801	-0.900	9.007	24.448	24.448	0.000	0.000	0.000	0.000
131	C	134	ILE	0	-0.010	-0.007	4.913	2.104	2.104	0.000	0.000	0.000	0.000
132	C	135	ASN	0	-0.066	-0.034	8.388	-1.334	-1.334	0.000	0.000	0.000	0.000
133	C	136	ASN	0	0.018	0.004	11.939	-2.708	-2.708	0.000	0.000	0.000	0.000
134	C	137	SER	0	0.029	0.007	14.111	0.765	0.765	0.000	0.000	0.000	0.000
135	C	138	ASN	0	-0.076	-0.043	16.183	0.137	0.137	0.000	0.000	0.000	0.000
136	C	139	GLN	0	-0.039	-0.029	11.830	1.154	1.154	0.000	0.000	0.000	0.000
137	C	140	ILE	0	-0.032	0.004	11.160	2.515	2.515	0.000	0.000	0.000	0.000
138	C	141	LEU	0	-0.019	-0.014	12.427	-2.280	-2.280	0.000	0.000	0.000	0.000
139	C	142	LYS	1	0.839	0.929	12.921	-14.719	-14.719	0.000	0.000	0.000	0.000
140	C	143	LEU	0	-0.007	-0.011	11.542	-0.974	-0.974	0.000	0.000	0.000	0.000
141	C	144	GLU	-1	-0.818	-0.902	15.476	15.957	15.957	0.000	0.000	0.000	0.000
142	C	145	LYS	1	0.912	0.965	17.320	-16.926	-16.926	0.000	0.000	0.000	0.000
143	C	146	LEU	0	-0.014	-0.005	19.212	-0.500	-0.500	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:GLU)