FMO DATABASE

FMODB ID: 53Y6Z

Calculation Name: 2E7V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E7V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VHK8

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-976017.591467
FMO2-HF: Nuclear repulsion	928216.395682
FMO2-HF: Total energy	-47801.195785
FMO2-MP2: Total energy	-47941.289156

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:45:LYS)

Summations of interaction energy for fragment #1(A:45:LYS)

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.
78.012	80.552	30.226	-14.922	-17.846	-0.077

Interaction energy analysis for fragmet #1(A:45:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.916 / q_NPA : 0.961

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	47	ALA	0	0.023	0.008	3.397	-9.418	-7.578	0.043	-0.914	-0.969	-0.001
4	A	48	TYR	0	-0.051	-0.041	6.097	2.107	2.107	0.000	0.000	0.000	0.000
5	A	49	PHE	0	0.075	0.019	8.809	-1.850	-1.850	0.000	0.000	0.000	0.000
6	A	50	TYR	0	-0.056	-0.048	10.065	-0.546	-0.546	0.000	0.000	0.000	0.000
7	A	51	HIS	0	0.018	0.012	14.407	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	52	SER	0	-0.032	-0.025	17.757	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	53	SER	0	-0.001	-0.002	20.722	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	54	PHE	0	-0.033	-0.011	18.269	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	55	GLN	0	0.028	-0.001	24.326	0.485	0.485	0.000	0.000	0.000	0.000
12	A	56	ILE	0	-0.047	-0.030	25.174	-0.381	-0.381	0.000	0.000	0.000	0.000
13	A	57	LEU	0	0.040	0.020	28.683	0.407	0.407	0.000	0.000	0.000	0.000
14	A	58	ASN	0	-0.033	-0.037	31.032	0.048	0.048	0.000	0.000	0.000	0.000
15	A	59	VAL	0	-0.019	-0.001	31.281	0.112	0.112	0.000	0.000	0.000	0.000
16	A	60	GLU	-1	-0.916	-0.949	34.137	-7.991	-7.991	0.000	0.000	0.000	0.000
17	A	61	TYR	0	-0.082	-0.082	32.633	-0.255	-0.255	0.000	0.000	0.000	0.000
18	A	62	THR	0	0.043	0.016	36.144	0.239	0.239	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.832	-0.939	37.124	-8.212	-8.212	0.000	0.000	0.000	0.000
20	A	64	ALA	0	0.018	0.025	36.746	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	65	LEU	0	-0.033	-0.006	32.056	-0.294	-0.294	0.000	0.000	0.000	0.000
22	A	66	ASN	0	-0.019	0.018	33.083	-0.498	-0.498	0.000	0.000	0.000	0.000
23	A	67	SER	0	-0.009	-0.006	34.167	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	68	PRO	0	0.029	0.009	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	69	ALA	0	-0.055	-0.019	30.661	-0.277	-0.277	0.000	0.000	0.000	0.000
26	A	70	THR	0	-0.019	-0.008	33.344	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	71	HIS	0	0.046	0.018	32.512	-0.300	-0.300	0.000	0.000	0.000	0.000
28	A	72	GLU	-1	-0.793	-0.902	32.192	-9.174	-9.174	0.000	0.000	0.000	0.000
29	A	73	TYR	0	0.033	0.018	26.426	-0.281	-0.281	0.000	0.000	0.000	0.000
30	A	74	ARG	1	0.850	0.926	28.075	10.061	10.061	0.000	0.000	0.000	0.000
31	A	75	THR	0	0.034	0.002	27.294	-0.460	-0.460	0.000	0.000	0.000	0.000
32	A	76	LEU	0	0.008	0.016	27.807	-0.366	-0.366	0.000	0.000	0.000	0.000
33	A	77	SER	0	-0.033	-0.039	24.464	-0.463	-0.463	0.000	0.000	0.000	0.000
34	A	78	GLU	-1	-0.940	-0.962	23.322	-12.839	-12.839	0.000	0.000	0.000	0.000
35	A	79	ARG	1	0.889	0.944	22.894	11.706	11.706	0.000	0.000	0.000	0.000
36	A	80	ILE	0	0.019	0.007	21.366	-0.478	-0.478	0.000	0.000	0.000	0.000
37	A	81	GLU	-1	-0.855	-0.941	19.045	-15.950	-15.950	0.000	0.000	0.000	0.000
38	A	82	ALA	0	-0.002	0.013	18.140	-1.333	-1.333	0.000	0.000	0.000	0.000
39	A	83	MET	0	0.035	0.033	18.866	-0.770	-0.770	0.000	0.000	0.000	0.000
40	A	84	ILE	0	0.011	0.001	15.163	-0.989	-0.989	0.000	0.000	0.000	0.000
41	A	85	THR	0	-0.090	-0.065	14.177	-2.425	-2.425	0.000	0.000	0.000	0.000
42	A	86	ASP	-1	-0.894	-0.945	14.704	-17.780	-17.780	0.000	0.000	0.000	0.000
43	A	87	GLU	-1	-0.799	-0.874	16.483	-17.766	-17.766	0.000	0.000	0.000	0.000
44	A	88	PHE	0	-0.019	-0.034	10.958	-1.771	-1.771	0.000	0.000	0.000	0.000
45	A	89	ARG	1	0.821	0.912	8.702	27.432	27.432	0.000	0.000	0.000	0.000
46	A	90	GLY	0	0.059	0.047	13.003	-0.645	-0.645	0.000	0.000	0.000	0.000
47	A	91	SER	0	0.008	-0.002	11.764	0.168	0.168	0.000	0.000	0.000	0.000
48	A	92	SER	0	0.014	-0.001	10.713	-1.181	-1.181	0.000	0.000	0.000	0.000
49	A	93	LEU	0	-0.026	-0.010	6.684	-3.826	-3.826	0.000	0.000	0.000	0.000
50	A	94	LYS	1	0.883	0.957	7.285	21.549	21.549	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.016	-0.009	3.717	-6.152	-5.807	0.002	-0.156	-0.192	-0.001
52	A	96	GLU	-1	-0.801	-0.890	2.273	-68.415	-67.859	1.408	-0.694	-1.270	-0.009
53	A	97	PHE	0	0.074	0.041	3.924	1.718	1.809	0.000	-0.027	-0.064	0.000
54	A	98	ILE	0	-0.079	-0.035	6.199	0.164	0.164	0.000	0.000	0.000	0.000
55	A	99	ARG	1	0.991	0.983	8.827	24.165	24.165	0.000	0.000	0.000	0.000
56	A	100	THR	0	-0.052	-0.041	12.475	-1.105	-1.105	0.000	0.000	0.000	0.000
57	A	101	HIS	0	0.005	0.006	15.277	0.612	0.612	0.000	0.000	0.000	0.000
58	A	102	VAL	0	0.056	0.026	18.859	-0.357	-0.357	0.000	0.000	0.000	0.000
59	A	103	VAL	0	-0.076	-0.033	20.425	0.322	0.322	0.000	0.000	0.000	0.000
60	A	104	LYS	1	0.921	0.967	23.080	11.109	11.109	0.000	0.000	0.000	0.000
61	A	105	LEU	0	0.046	0.046	26.149	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	106	ARG	1	0.703	0.798	27.547	11.312	11.312	0.000	0.000	0.000	0.000
63	A	107	LYS	1	0.964	0.998	31.256	8.377	8.377	0.000	0.000	0.000	0.000
64	A	108	GLU	-1	-0.861	-0.913	30.694	-10.313	-10.313	0.000	0.000	0.000	0.000
65	A	109	GLY	0	0.027	0.009	34.954	0.059	0.059	0.000	0.000	0.000	0.000
66	A	110	THR	0	0.008	-0.007	38.439	0.035	0.035	0.000	0.000	0.000	0.000
67	A	111	GLY	0	0.083	0.061	34.916	0.006	0.006	0.000	0.000	0.000	0.000
68	A	112	VAL	0	-0.009	-0.006	29.543	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	113	VAL	0	-0.015	0.003	27.357	-0.212	-0.212	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.036	0.014	24.582	0.122	0.122	0.000	0.000	0.000	0.000
71	A	115	ASP	-1	-0.802	-0.849	23.580	-12.485	-12.485	0.000	0.000	0.000	0.000
72	A	116	VAL	0	0.008	-0.004	18.236	-0.222	-0.222	0.000	0.000	0.000	0.000
73	A	117	VAL	0	-0.008	-0.005	15.448	-0.750	-0.750	0.000	0.000	0.000	0.000
74	A	118	MET	0	-0.004	0.020	12.487	-0.741	-0.741	0.000	0.000	0.000	0.000
75	A	119	LYS	1	0.901	0.967	8.406	27.371	27.371	0.000	0.000	0.000	0.000
76	A	120	PHE	0	0.041	0.021	5.914	-2.139	-2.139	0.000	0.000	0.000	0.000
77	A	121	ARG	1	0.871	0.940	2.346	52.465	54.811	1.351	-1.137	-2.560	-0.005
78	A	122	SER	0	0.037	0.007	1.824	-42.858	-42.475	9.607	-5.047	-4.943	-0.066
79	A	123	SER	0	0.055	0.004	2.418	-6.047	-3.802	2.816	-1.964	-3.098	-0.034
80	A	124	LYS	1	0.901	0.975	1.953	15.129	9.741	14.987	-4.945	-4.654	0.039
81	A	125	ARG	1	1.035	1.004	3.862	27.894	28.016	0.012	-0.038	-0.096	0.000
82	A	126	ASN	0	0.036	0.003	6.894	-4.694	-4.694	0.000	0.000	0.000	0.000
83	A	127	ASN	0	0.117	0.057	9.585	2.215	2.215	0.000	0.000	0.000	0.000
84	A	128	ARG	1	1.023	1.025	11.170	16.830	16.830	0.000	0.000	0.000	0.000
85	A	129	LYS	1	0.944	0.982	12.526	18.526	18.526	0.000	0.000	0.000	0.000
86	A	130	VAL	0	0.077	0.041	10.515	0.054	0.054	0.000	0.000	0.000	0.000
87	A	131	MET	0	-0.002	0.017	5.727	0.320	0.320	0.000	0.000	0.000	0.000
88	A	132	LYS	1	0.927	0.959	10.281	17.356	17.356	0.000	0.000	0.000	0.000
89	A	133	THR	0	-0.007	-0.007	13.523	0.860	0.860	0.000	0.000	0.000	0.000
90	A	134	ARG	1	0.826	0.892	5.426	42.427	42.427	0.000	0.000	0.000	0.000
91	A	135	ILE	0	0.027	0.007	10.148	0.653	0.653	0.000	0.000	0.000	0.000
92	A	136	GLN	0	0.059	0.029	13.026	0.630	0.630	0.000	0.000	0.000	0.000
93	A	137	SER	0	-0.032	-0.025	15.116	1.610	1.610	0.000	0.000	0.000	0.000
94	A	138	VAL	0	-0.031	0.003	12.635	0.146	0.146	0.000	0.000	0.000	0.000
95	A	139	LEU	0	0.013	-0.011	15.870	0.745	0.745	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.916	0.963	18.104	16.563	16.563	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.782	0.865	16.519	18.473	18.473	0.000	0.000	0.000	0.000
98	A	142	LEU	0	-0.022	0.001	18.859	0.264	0.264	0.000	0.000	0.000	0.000
99	A	143	SER	0	-0.064	-0.035	22.519	0.595	0.595	0.000	0.000	0.000	0.000
100	A	144	SER	0	-0.018	-0.027	25.237	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	145	SER	0	0.003	-0.016	28.597	0.232	0.232	0.000	0.000	0.000	0.000
102	A	146	GLY	0	-0.006	0.007	26.899	0.200	0.200	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.060	-0.027	26.285	-0.443	-0.443	0.000	0.000	0.000	0.000
104	A	148	LEU	0	-0.043	-0.017	20.811	-0.585	-0.585	0.000	0.000	0.000	0.000
105	A	149	GLU	-1	-0.718	-0.815	24.086	-10.938	-10.938	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.001	-0.015	21.056	-0.692	-0.692	0.000	0.000	0.000	0.000
107	A	151	ALA	0	0.060	0.043	25.085	0.435	0.435	0.000	0.000	0.000	0.000
108	A	152	PRO	0	-0.019	-0.009	27.046	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	153	SER	0	0.016	0.008	28.030	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	154	ASN	0	0.008	0.007	29.273	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	155	GLU	-1	-0.900	-0.946	32.484	-8.182	-8.182	0.000	0.000	0.000	0.000
112	A	156	ILE	0	-0.022	-0.014	35.436	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	157	THR	0	0.004	0.003	38.191	0.174	0.174	0.000	0.000	0.000	0.000
114	A	158	SER	0	-0.036	-0.015	40.814	0.190	0.190	0.000	0.000	0.000	0.000
115	A	159	LEU	0	-0.009	-0.018	41.223	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	160	THR	0	-0.038	-0.016	41.584	0.141	0.141	0.000	0.000	0.000	0.000
117	A	161	ASP	-1	-0.887	-0.946	35.544	-9.318	-9.318	0.000	0.000	0.000	0.000
118	A	162	GLN	0	-0.048	-0.020	36.884	0.333	0.333	0.000	0.000	0.000	0.000
119	A	163	ASP	-1	-0.992	-0.975	32.390	-9.918	-9.918	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:LYS)