FMO DATABASE

FMODB ID: 66JKZ

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	OptH
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	-688158.481518
FMO2-HF: Nuclear repulsion	650131.806317
FMO2-HF: Total energy	-38026.675201
FMO2-MP2: Total energy	-38138.895205

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.
-3.343	0.072	0.076	-1.415	-2.077	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 : -0.008 / q_NPA : -0.016

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	-0.001	0.013	2.773	-2.113	0.948	0.075	-1.281	-1.856	0.002
4	A	5	ARG	1	0.819	0.914	3.818	-0.287	0.067	0.001	-0.134	-0.221	-0.001
5	A	6	LYS	1	0.920	0.948	6.119	-0.230	-0.230	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.039	-0.010	8.951	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.004	-0.005	12.460	0.043	0.043	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.009	-0.015	16.025	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.928	-0.958	18.486	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.004	-0.005	21.088	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.009	0.010	23.789	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.013	-0.001	25.952	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.000	0.002	29.462	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.005	0.005	33.122	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.019	-0.022	35.208	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.070	0.032	38.468	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.913	0.959	40.621	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.024	0.008	43.520	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.003	0.001	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.015	-0.010	40.848	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.063	0.040	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.038	0.021	35.365	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.951	0.971	34.636	0.017	0.017	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.046	0.011	33.332	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.029	0.021	30.364	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.957	0.975	29.730	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.813	0.904	29.671	0.042	0.042	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.044	0.020	26.644	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.001	-0.003	25.354	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.966	-0.993	24.833	0.011	0.011	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.038	-0.005	22.186	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.033	0.000	20.723	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.905	0.962	19.941	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.806	0.899	20.493	0.066	0.066	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.064	-0.047	15.358	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.943	-0.956	12.082	0.330	0.330	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.048	-0.033	13.382	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.879	0.959	14.867	-0.219	-0.219	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.022	-0.030	17.854	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.896	-0.943	21.058	0.062	0.062	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.039	-0.019	23.624	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.017	0.015	26.358	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.015	-0.030	29.186	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.041	-0.021	30.612	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.010	0.016	27.378	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.039	-0.019	22.541	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.020	0.016	20.136	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.021	-0.010	17.471	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.785	-0.906	13.481	0.155	0.155	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.029	0.008	11.438	0.048	0.048	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.709	-0.884	7.330	-0.856	-0.856	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.014	-0.004	9.376	0.026	0.026	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.871	-0.938	8.653	-0.829	-0.829	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.873	-0.940	10.740	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.014	0.010	13.153	0.050	0.050	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.029	-0.007	13.641	0.039	0.039	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.828	0.916	11.159	0.450	0.450	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.056	0.034	16.917	0.027	0.027	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.051	-0.022	19.042	0.021	0.021	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.979	0.986	20.114	0.186	0.186	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.761	-0.831	21.089	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.026	0.046	22.884	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.034	0.048	24.758	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.044	-0.052	24.929	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.039	-0.052	26.136	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.039	-0.021	28.676	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.024	-0.017	30.227	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.075	-0.029	31.209	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.846	-0.908	32.953	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.086	-0.033	35.027	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.841	-0.917	36.012	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.907	0.951	35.279	0.050	0.050	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.004	0.011	30.476	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.045	-0.011	31.396	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.004	-0.047	26.586	0.008	0.008	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.037	-0.017	26.224	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.027	0.020	18.347	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.937	0.973	21.515	0.059	0.059	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.026	0.007	14.999	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.907	-0.943	17.007	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.797	-0.886	10.281	-0.418	-0.418	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.776	0.854	13.597	0.036	0.036	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.997	0.986	11.663	0.190	0.190	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.797	-0.862	12.660	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.908	0.949	14.365	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.858	-0.921	11.864	0.231	0.231	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.012	0.017	10.372	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.037	0.014	13.111	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.067	0.015	15.340	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.848	-0.915	18.381	0.148	0.148	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.896	0.932	16.338	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.807	0.897	18.476	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.057	0.025	20.998	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.902	0.949	21.929	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.096	-0.034	22.601	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.060	-0.027	24.572	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.008	0.006	27.235	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-1.004	-0.994	27.316	0.024	0.024	0.000	0.000	0.000	0.000

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