FMO DATABASE

FMODB ID: R5368

Calculation Name: 2EPI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPI

Chain ID: A

ChEMBL ID:

UniProt ID: Q58452

Base Structure: X-ray

Registration Date: 2023-06-21

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-688878.479594
FMO2-HF: Nuclear repulsion	650851.147593
FMO2-HF: Total energy	-38027.332
FMO2-MP2: Total energy	-38139.514991

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:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-2.27	0.674	0.025	-1.357	-1.61	0.001

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.024

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	4	MET	0	0.035	0.018	2.917	-1.652	1.100	0.026	-1.339	-1.438	0.001
4	A	5	ARG	1	0.802	0.875	4.538	0.189	0.381	-0.001	-0.018	-0.172	0.000
5	A	6	LYS	1	0.808	0.890	5.810	-0.318	-0.318	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.041	-0.015	8.614	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.006	0.000	12.009	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.012	-0.011	15.635	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.850	-0.909	17.968	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.009	0.010	20.830	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.036	0.022	23.505	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.022	-0.023	25.395	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.013	0.011	29.282	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.012	0.005	33.023	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.060	-0.034	35.048	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.088	0.046	38.238	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.884	0.936	40.723	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.059	0.021	43.814	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.011	0.003	43.512	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.012	-0.006	40.253	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.068	0.037	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.026	0.020	35.227	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.945	0.976	34.468	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.020	-0.012	33.251	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.054	0.027	30.159	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.979	0.987	29.523	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.798	0.889	29.484	0.044	0.044	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.025	0.015	26.373	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.008	0.006	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.886	-0.929	25.330	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.036	-0.009	22.698	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.030	-0.008	20.885	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.821	0.890	20.020	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.792	0.892	20.559	0.087	0.087	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.051	-0.041	15.852	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.935	-0.957	12.028	0.291	0.291	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.049	-0.027	13.369	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.846	0.925	15.300	-0.202	-0.202	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.024	-0.031	18.130	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.856	-0.925	21.305	0.070	0.070	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.043	-0.028	23.730	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.002	0.003	26.179	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.006	-0.018	29.099	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.030	-0.009	30.393	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.015	-0.003	27.223	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.017	-0.014	22.444	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.015	0.000	20.060	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.001	0.004	17.241	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.751	-0.886	13.345	0.222	0.222	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.083	0.046	11.430	0.036	0.036	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.771	-0.882	6.482	-0.859	-0.859	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.004	-0.003	9.288	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.847	-0.920	9.545	-0.600	-0.600	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.835	-0.919	10.866	-0.339	-0.339	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.006	0.002	13.150	0.045	0.045	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.035	-0.016	13.605	0.032	0.032	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.755	0.870	10.905	0.564	0.564	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.063	0.035	17.217	0.024	0.024	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.026	-0.013	18.971	0.019	0.019	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.984	0.993	20.438	0.191	0.191	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.775	-0.835	21.558	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.031	0.030	23.118	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.035	0.033	24.905	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.041	-0.042	25.354	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.018	-0.021	26.420	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.042	-0.015	29.003	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.025	-0.021	30.507	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.054	-0.026	31.542	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.850	-0.908	33.383	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.071	-0.047	35.389	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.874	-0.923	36.441	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.936	0.967	35.681	0.045	0.045	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.004	0.009	30.636	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.048	-0.011	31.522	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.027	-0.018	26.553	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.074	-0.041	25.668	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.026	0.022	17.931	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.859	0.926	21.254	0.029	0.029	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.022	-0.001	14.909	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.865	-0.910	16.628	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.773	-0.844	10.149	-0.325	-0.325	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.792	0.871	13.643	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	84	LYS	1	1.011	0.987	11.844	0.129	0.129	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.783	-0.845	12.764	0.048	0.048	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.876	0.921	14.678	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.738	-0.830	11.535	0.331	0.331	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.002	0.012	10.498	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.013	-0.033	13.361	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.011	0.006	15.594	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.837	-0.895	18.826	0.166	0.166	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.893	0.934	16.313	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.798	0.877	18.557	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.056	0.025	21.251	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.876	0.925	22.228	-0.140	-0.140	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.073	-0.033	22.657	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.040	-0.018	24.647	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.005	0.012	27.347	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-1.024	-1.013	27.320	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)