FMO DATABASE

FMODB ID: 827VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1405525.95125
FMO2-HF: Nuclear repulsion	1348929.261283
FMO2-HF: Total energy	-56596.689968
FMO2-MP2: Total energy	-56765.484484

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.
-13.423	-6.036	8.232	-7.182	-8.436	0.061

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 : -0.870 / q_NPA : -0.943

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	0.078	0.074	3.673	2.060	3.961	-0.023	-0.830	-1.048	0.005
4	C	7	PHE	0	-0.031	-0.036	5.830	-3.280	-3.280	0.000	0.000	0.000	0.000
5	C	8	LEU	0	0.015	0.025	9.270	-1.693	-1.693	0.000	0.000	0.000	0.000
6	C	9	PRO	0	-0.008	0.006	11.440	-0.136	-0.136	0.000	0.000	0.000	0.000
7	C	10	ASN	0	0.098	0.057	14.734	1.204	1.204	0.000	0.000	0.000	0.000
8	C	11	GLY	0	-0.047	-0.022	17.140	-0.730	-0.730	0.000	0.000	0.000	0.000
9	C	12	ASN	0	0.019	0.009	19.090	0.815	0.815	0.000	0.000	0.000	0.000
10	C	13	TYR	0	-0.028	-0.042	15.393	0.004	0.004	0.000	0.000	0.000	0.000
11	C	14	LYS	1	0.888	0.963	19.657	-13.170	-13.170	0.000	0.000	0.000	0.000
12	C	15	ILE	0	0.012	0.001	16.223	0.860	0.860	0.000	0.000	0.000	0.000
13	C	16	LYS	1	0.850	0.944	17.853	-15.494	-15.494	0.000	0.000	0.000	0.000
14	C	17	SER	0	0.052	0.032	17.076	1.231	1.231	0.000	0.000	0.000	0.000
15	C	18	LEU	0	-0.004	-0.024	14.663	-0.358	-0.358	0.000	0.000	0.000	0.000
16	C	19	PHE	0	0.008	0.019	18.374	-0.478	-0.478	0.000	0.000	0.000	0.000
17	C	20	SER	0	0.007	0.001	21.874	-0.810	-0.810	0.000	0.000	0.000	0.000
18	C	21	ASP	-1	-0.850	-0.923	22.428	14.148	14.148	0.000	0.000	0.000	0.000
19	C	22	SER	0	-0.069	-0.039	24.013	-0.199	-0.199	0.000	0.000	0.000	0.000
20	C	23	LEU	0	-0.008	-0.002	24.446	-0.317	-0.317	0.000	0.000	0.000	0.000
21	C	24	TYR	0	-0.064	-0.073	21.391	0.500	0.500	0.000	0.000	0.000	0.000
22	C	25	LEU	0	-0.013	-0.003	18.660	-0.490	-0.490	0.000	0.000	0.000	0.000
23	C	26	THR	0	-0.044	-0.025	22.376	-0.251	-0.251	0.000	0.000	0.000	0.000
24	C	27	TYR	0	-0.017	-0.011	25.101	0.140	0.140	0.000	0.000	0.000	0.000
25	C	28	SER	0	0.011	-0.002	26.699	-0.442	-0.442	0.000	0.000	0.000	0.000
26	C	29	SER	0	0.011	0.019	30.363	-0.263	-0.263	0.000	0.000	0.000	0.000
27	C	30	GLY	0	0.001	0.001	30.262	-0.130	-0.130	0.000	0.000	0.000	0.000
28	C	31	SER	0	-0.003	0.004	27.885	0.134	0.134	0.000	0.000	0.000	0.000
29	C	32	LEU	0	-0.029	-0.018	20.386	-0.018	-0.018	0.000	0.000	0.000	0.000
30	C	33	SER	0	0.052	0.024	24.222	0.080	0.080	0.000	0.000	0.000	0.000
31	C	34	PHE	0	0.017	0.006	18.729	0.234	0.234	0.000	0.000	0.000	0.000
32	C	35	LEU	0	0.011	0.015	24.864	-0.528	-0.528	0.000	0.000	0.000	0.000
33	C	36	ASN	0	0.041	0.015	27.192	0.383	0.383	0.000	0.000	0.000	0.000
34	C	37	THR	0	-0.021	0.004	27.406	0.091	0.091	0.000	0.000	0.000	0.000
35	C	38	SER	0	0.013	-0.004	28.578	-0.376	-0.376	0.000	0.000	0.000	0.000
36	C	39	SER	0	0.010	0.000	29.055	0.360	0.360	0.000	0.000	0.000	0.000
37	C	40	LEU	0	0.025	0.003	30.803	0.046	0.046	0.000	0.000	0.000	0.000
38	C	41	ASP	-1	-0.801	-0.905	28.343	11.377	11.377	0.000	0.000	0.000	0.000
39	C	42	ASN	0	-0.008	-0.013	27.063	0.372	0.372	0.000	0.000	0.000	0.000
40	C	43	GLN	0	0.023	0.041	24.929	0.624	0.624	0.000	0.000	0.000	0.000
41	C	44	LYS	1	0.787	0.895	23.271	-10.882	-10.882	0.000	0.000	0.000	0.000
42	C	45	TRP	0	-0.014	-0.014	18.928	-0.024	-0.024	0.000	0.000	0.000	0.000
43	C	46	LYS	1	0.879	0.941	20.007	-14.749	-14.749	0.000	0.000	0.000	0.000
44	C	47	LEU	0	-0.015	-0.010	12.965	0.351	0.351	0.000	0.000	0.000	0.000
45	C	48	GLU	-1	-0.901	-0.955	15.734	14.810	14.810	0.000	0.000	0.000	0.000
46	C	49	TYR	0	-0.006	-0.011	9.747	-0.320	-0.320	0.000	0.000	0.000	0.000
47	C	50	ILE	0	-0.049	-0.026	13.167	-2.135	-2.135	0.000	0.000	0.000	0.000
48	C	51	SER	0	0.044	0.012	13.421	0.864	0.864	0.000	0.000	0.000	0.000
49	C	52	SER	0	-0.047	-0.030	14.954	0.515	0.515	0.000	0.000	0.000	0.000
50	C	53	SER	0	-0.012	-0.011	14.190	-1.059	-1.059	0.000	0.000	0.000	0.000
51	C	54	ASN	0	0.022	0.027	9.423	3.086	3.086	0.000	0.000	0.000	0.000
52	C	55	GLY	0	0.055	0.041	8.698	-0.660	-0.660	0.000	0.000	0.000	0.000
53	C	56	PHE	0	-0.018	-0.020	8.193	-2.569	-2.569	0.000	0.000	0.000	0.000
54	C	57	ARG	1	0.909	0.953	11.847	-17.835	-17.835	0.000	0.000	0.000	0.000
55	C	58	PHE	0	0.034	0.016	11.949	-0.340	-0.340	0.000	0.000	0.000	0.000
56	C	59	SER	0	0.004	0.003	16.987	-0.753	-0.753	0.000	0.000	0.000	0.000
57	C	60	ASN	0	0.040	-0.004	20.786	-0.226	-0.226	0.000	0.000	0.000	0.000
58	C	61	VAL	0	-0.015	-0.015	23.480	-0.246	-0.246	0.000	0.000	0.000	0.000
59	C	62	ALA	0	-0.026	0.002	25.703	-0.410	-0.410	0.000	0.000	0.000	0.000
60	C	63	GLU	-1	-0.809	-0.905	26.974	10.498	10.498	0.000	0.000	0.000	0.000
61	C	64	PRO	0	0.026	0.034	25.507	0.529	0.529	0.000	0.000	0.000	0.000
62	C	65	ASN	0	-0.047	-0.041	25.634	-0.349	-0.349	0.000	0.000	0.000	0.000
63	C	66	LYS	1	0.830	0.917	24.393	-11.186	-11.186	0.000	0.000	0.000	0.000
64	C	67	TYR	0	-0.020	-0.022	18.971	0.236	0.236	0.000	0.000	0.000	0.000
65	C	68	LEU	0	-0.012	0.005	17.292	-0.476	-0.476	0.000	0.000	0.000	0.000
66	C	69	ALA	0	-0.023	-0.004	17.420	1.033	1.033	0.000	0.000	0.000	0.000
67	C	70	TYR	0	0.046	0.024	15.209	-0.411	-0.411	0.000	0.000	0.000	0.000
68	C	71	ASN	0	0.017	-0.002	19.256	-0.096	-0.096	0.000	0.000	0.000	0.000
69	C	72	ASP	-1	-0.862	-0.938	21.939	13.402	13.402	0.000	0.000	0.000	0.000
70	C	73	TYR	0	-0.064	-0.024	24.375	-0.201	-0.201	0.000	0.000	0.000	0.000
71	C	74	GLY	0	0.017	0.016	20.673	0.041	0.041	0.000	0.000	0.000	0.000
72	C	75	PHE	0	-0.012	-0.007	20.694	0.526	0.526	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.029	-0.018	16.553	0.221	0.221	0.000	0.000	0.000	0.000
74	C	77	TYR	0	-0.023	-0.016	19.985	-0.679	-0.679	0.000	0.000	0.000	0.000
75	C	78	LEU	0	0.003	-0.002	21.497	0.659	0.659	0.000	0.000	0.000	0.000
76	C	79	SER	0	-0.015	-0.008	22.635	-0.744	-0.744	0.000	0.000	0.000	0.000
77	C	80	SER	0	0.013	0.010	23.806	0.266	0.266	0.000	0.000	0.000	0.000
78	C	81	SER	0	-0.042	-0.019	21.125	-0.442	-0.442	0.000	0.000	0.000	0.000
79	C	82	SER	0	0.031	0.094	22.334	-0.468	-0.468	0.000	0.000	0.000	0.000
80	C	83	ASN	0	-0.106	-0.085	18.711	0.578	0.578	0.000	0.000	0.000	0.000
81	C	84	ASN	0	0.146	0.036	17.040	0.128	0.128	0.000	0.000	0.000	0.000
82	C	85	SER	0	0.039	-0.005	16.586	-0.139	-0.139	0.000	0.000	0.000	0.000
83	C	86	LEU	0	-0.058	-0.002	12.102	-0.182	-0.182	0.000	0.000	0.000	0.000
84	C	87	TRP	0	0.019	0.003	10.044	0.690	0.690	0.000	0.000	0.000	0.000
85	C	88	ASN	0	0.024	0.001	2.142	-20.027	-18.477	2.396	-1.911	-2.035	0.030
86	C	89	PRO	0	-0.049	-0.021	5.858	3.149	3.149	0.000	0.000	0.000	0.000
87	C	90	ILE	0	0.042	0.035	2.011	-6.019	-2.575	5.860	-4.353	-4.951	0.026
88	C	91	LYS	1	0.787	0.878	4.282	-36.911	-36.656	0.000	-0.041	-0.214	0.000
89	C	92	ILE	0	0.015	0.001	4.286	4.334	4.436	0.000	-0.041	-0.061	0.000
90	C	93	ALA	0	-0.013	-0.011	6.650	-3.534	-3.534	0.000	0.000	0.000	0.000
91	C	94	ILE	0	0.001	0.002	9.835	1.353	1.353	0.000	0.000	0.000	0.000
92	C	95	ASN	0	-0.010	-0.019	12.221	0.714	0.714	0.000	0.000	0.000	0.000
93	C	96	SER	0	0.004	0.013	10.597	-1.577	-1.577	0.000	0.000	0.000	0.000
94	C	97	TYR	0	0.019	-0.004	7.315	0.611	0.611	0.000	0.000	0.000	0.000
95	C	98	ILE	0	0.090	0.078	6.874	-3.995	-3.995	0.000	0.000	0.000	0.000
96	C	99	ILE	0	-0.054	-0.023	7.384	5.306	5.306	0.000	0.000	0.000	0.000
97	C	100	CYS	0	0.049	0.030	6.011	-4.453	-4.453	0.000	0.000	0.000	0.000
98	C	101	THR	0	0.034	0.010	8.238	-1.748	-1.748	0.000	0.000	0.000	0.000
99	C	102	LEU	0	-0.044	-0.006	8.166	3.310	3.310	0.000	0.000	0.000	0.000
100	C	103	SER	0	-0.024	-0.032	9.761	-2.977	-2.977	0.000	0.000	0.000	0.000
101	C	104	ILE	0	0.006	0.007	12.516	-0.757	-0.757	0.000	0.000	0.000	0.000
102	C	105	VAL	0	0.059	0.028	11.281	1.461	1.461	0.000	0.000	0.000	0.000
103	C	106	ASN	0	-0.056	-0.036	12.216	-1.488	-1.488	0.000	0.000	0.000	0.000
104	C	107	VAL	0	-0.014	0.014	13.658	-1.148	-1.148	0.000	0.000	0.000	0.000
105	C	108	THR	0	-0.009	-0.012	12.476	1.227	1.227	0.000	0.000	0.000	0.000
106	C	109	ASP	-1	-0.862	-0.909	7.928	38.552	38.552	0.000	0.000	0.000	0.000
107	C	110	TYR	0	-0.021	-0.015	10.386	-2.907	-2.907	0.000	0.000	0.000	0.000
108	C	111	ALA	0	0.007	0.003	9.998	3.321	3.321	0.000	0.000	0.000	0.000
109	C	112	TRP	0	-0.035	-0.021	11.827	-2.625	-2.625	0.000	0.000	0.000	0.000
110	C	113	THR	0	-0.008	0.000	14.202	1.039	1.039	0.000	0.000	0.000	0.000
111	C	114	ILE	0	-0.053	-0.030	16.725	-1.035	-1.035	0.000	0.000	0.000	0.000
112	C	115	TYR	0	0.034	0.021	19.529	-0.016	-0.016	0.000	0.000	0.000	0.000
113	C	116	ASP	-1	-0.809	-0.882	22.166	13.681	13.681	0.000	0.000	0.000	0.000
114	C	117	ASN	0	-0.012	-0.007	24.156	-0.105	-0.105	0.000	0.000	0.000	0.000
115	C	118	ASN	0	-0.015	-0.020	27.067	-0.081	-0.081	0.000	0.000	0.000	0.000
116	C	119	ASN	0	-0.010	-0.019	23.848	0.147	0.147	0.000	0.000	0.000	0.000
117	C	120	ASN	0	0.007	0.026	25.430	0.291	0.291	0.000	0.000	0.000	0.000
118	C	121	ILE	0	0.027	-0.003	22.289	0.173	0.173	0.000	0.000	0.000	0.000
119	C	122	THR	0	-0.047	-0.038	25.642	0.154	0.154	0.000	0.000	0.000	0.000
120	C	123	ASP	-1	-0.943	-0.971	28.767	10.384	10.384	0.000	0.000	0.000	0.000
121	C	124	GLN	0	-0.036	0.002	24.471	0.185	0.185	0.000	0.000	0.000	0.000
122	C	125	PRO	0	-0.018	0.006	23.667	0.229	0.229	0.000	0.000	0.000	0.000
123	C	126	ILE	0	-0.035	-0.022	17.174	0.402	0.402	0.000	0.000	0.000	0.000
124	C	127	LEU	0	-0.007	-0.004	19.404	-0.365	-0.365	0.000	0.000	0.000	0.000
125	C	128	ASN	0	0.001	-0.020	14.509	2.276	2.276	0.000	0.000	0.000	0.000
126	C	129	LEU	0	-0.031	-0.017	15.538	-1.112	-1.112	0.000	0.000	0.000	0.000
127	C	130	PRO	0	0.013	0.010	14.000	1.723	1.723	0.000	0.000	0.000	0.000
128	C	131	ASN	0	-0.074	-0.043	8.370	2.680	2.680	0.000	0.000	0.000	0.000
129	C	132	PHE	0	0.023	0.002	10.885	0.332	0.332	0.000	0.000	0.000	0.000
130	C	133	ASP	-1	-0.836	-0.905	8.713	24.929	24.929	0.000	0.000	0.000	0.000
131	C	134	ILE	0	-0.005	-0.012	4.585	1.390	1.525	-0.001	-0.006	-0.127	0.000
132	C	135	ASN	0	-0.046	-0.034	8.017	-1.295	-1.295	0.000	0.000	0.000	0.000
133	C	136	ASN	0	0.020	0.022	11.496	-2.777	-2.777	0.000	0.000	0.000	0.000
134	C	137	SER	0	0.040	0.004	13.593	0.661	0.661	0.000	0.000	0.000	0.000
135	C	138	ASN	0	-0.070	-0.043	15.858	0.184	0.184	0.000	0.000	0.000	0.000
136	C	139	GLN	0	-0.034	-0.016	12.092	0.998	0.998	0.000	0.000	0.000	0.000
137	C	140	ILE	0	-0.023	0.008	10.569	2.641	2.641	0.000	0.000	0.000	0.000
138	C	141	LEU	0	-0.015	-0.013	11.798	-2.254	-2.254	0.000	0.000	0.000	0.000
139	C	142	LYS	1	0.949	0.977	12.335	-15.766	-15.766	0.000	0.000	0.000	0.000
140	C	143	LEU	0	-0.013	-0.003	11.941	-1.017	-1.017	0.000	0.000	0.000	0.000
141	C	144	GLU	-1	-0.821	-0.892	15.156	15.372	15.372	0.000	0.000	0.000	0.000
142	C	145	LYS	1	0.920	0.964	17.467	-16.483	-16.483	0.000	0.000	0.000	0.000
143	C	146	LEU	0	-0.012	0.003	19.350	-0.512	-0.512	0.000	0.000	0.000	0.000

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