FMO DATABASE

FMODB ID: 436ZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-976176.41974
FMO2-HF: Nuclear repulsion	928375.574575
FMO2-HF: Total energy	-47800.845166
FMO2-MP2: Total energy	-47940.988986

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.
110.469	112.23	25.61	-11.059	-16.31	-0.018

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 : 0.956 / q_NPA : 0.976

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

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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	0.030	0.010	3.594	-8.279	-5.466	-0.009	-1.559	-1.244	0.000
4	A	48	TYR	0	-0.049	-0.041	6.107	2.273	2.273	0.000	0.000	0.000	0.000
5	A	49	PHE	0	0.069	0.020	8.833	-1.557	-1.557	0.000	0.000	0.000	0.000
6	A	50	TYR	0	-0.060	-0.047	10.418	-0.262	-0.262	0.000	0.000	0.000	0.000
7	A	51	HIS	0	0.032	0.019	14.916	-0.232	-0.232	0.000	0.000	0.000	0.000
8	A	52	SER	0	-0.062	-0.030	18.334	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	53	SER	0	0.012	0.005	21.119	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	54	PHE	0	-0.049	-0.026	19.070	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	55	GLN	0	0.047	0.019	25.132	0.464	0.464	0.000	0.000	0.000	0.000
12	A	56	ILE	0	-0.039	-0.036	25.706	-0.359	-0.359	0.000	0.000	0.000	0.000
13	A	57	LEU	0	0.016	0.003	29.260	0.374	0.374	0.000	0.000	0.000	0.000
14	A	58	ASN	0	-0.029	-0.034	31.692	0.011	0.011	0.000	0.000	0.000	0.000
15	A	59	VAL	0	-0.005	0.007	31.874	0.065	0.065	0.000	0.000	0.000	0.000
16	A	60	GLU	-1	-0.932	-0.951	34.816	-7.860	-7.860	0.000	0.000	0.000	0.000
17	A	61	TYR	0	-0.063	-0.073	33.508	-0.238	-0.238	0.000	0.000	0.000	0.000
18	A	62	THR	0	0.044	0.018	36.963	0.235	0.235	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.811	-0.927	37.904	-8.106	-8.106	0.000	0.000	0.000	0.000
20	A	64	ALA	0	0.006	0.023	37.346	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	65	LEU	0	-0.031	-0.006	32.738	-0.294	-0.294	0.000	0.000	0.000	0.000
22	A	66	ASN	0	-0.020	0.011	33.563	-0.472	-0.472	0.000	0.000	0.000	0.000
23	A	67	SER	0	-0.044	-0.018	34.271	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	68	PRO	0	0.035	-0.004	28.974	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	69	ALA	0	-0.069	-0.039	30.669	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	70	THR	0	0.002	0.006	33.045	0.003	0.003	0.000	0.000	0.000	0.000
27	A	71	HIS	0	0.050	0.023	32.884	-0.309	-0.309	0.000	0.000	0.000	0.000
28	A	72	GLU	-1	-0.800	-0.906	32.900	-9.038	-9.038	0.000	0.000	0.000	0.000
29	A	73	TYR	0	0.033	0.034	26.861	-0.319	-0.319	0.000	0.000	0.000	0.000
30	A	74	ARG	1	0.890	0.938	28.413	10.058	10.058	0.000	0.000	0.000	0.000
31	A	75	THR	0	0.019	0.003	27.889	-0.427	-0.427	0.000	0.000	0.000	0.000
32	A	76	LEU	0	0.008	0.017	28.415	-0.362	-0.362	0.000	0.000	0.000	0.000
33	A	77	SER	0	-0.039	-0.051	25.115	-0.456	-0.456	0.000	0.000	0.000	0.000
34	A	78	GLU	-1	-0.932	-0.952	23.892	-12.780	-12.780	0.000	0.000	0.000	0.000
35	A	79	ARG	1	0.919	0.968	23.558	11.591	11.591	0.000	0.000	0.000	0.000
36	A	80	ILE	0	0.014	-0.004	22.200	-0.516	-0.516	0.000	0.000	0.000	0.000
37	A	81	GLU	-1	-0.844	-0.921	19.846	-15.741	-15.741	0.000	0.000	0.000	0.000
38	A	82	ALA	0	-0.001	0.006	18.876	-1.245	-1.245	0.000	0.000	0.000	0.000
39	A	83	MET	0	0.020	0.028	19.805	-0.498	-0.498	0.000	0.000	0.000	0.000
40	A	84	ILE	0	0.011	0.007	15.861	-0.871	-0.871	0.000	0.000	0.000	0.000
41	A	85	THR	0	-0.098	-0.069	14.877	-2.078	-2.078	0.000	0.000	0.000	0.000
42	A	86	ASP	-1	-0.886	-0.944	15.216	-17.543	-17.543	0.000	0.000	0.000	0.000
43	A	87	GLU	-1	-0.822	-0.885	16.945	-16.863	-16.863	0.000	0.000	0.000	0.000
44	A	88	PHE	0	-0.033	-0.041	11.474	-1.472	-1.472	0.000	0.000	0.000	0.000
45	A	89	ARG	1	0.869	0.946	9.167	26.087	26.087	0.000	0.000	0.000	0.000
46	A	90	GLY	0	0.042	0.041	13.500	-0.630	-0.630	0.000	0.000	0.000	0.000
47	A	91	SER	0	0.015	0.005	12.248	0.369	0.369	0.000	0.000	0.000	0.000
48	A	92	SER	0	0.018	-0.006	11.168	-1.042	-1.042	0.000	0.000	0.000	0.000
49	A	93	LEU	0	-0.038	-0.015	7.348	-3.736	-3.736	0.000	0.000	0.000	0.000
50	A	94	LYS	1	0.893	0.965	8.002	21.665	21.665	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.032	-0.020	4.718	-4.126	-4.062	-0.001	-0.007	-0.056	0.000
52	A	96	GLU	-1	-0.812	-0.897	2.918	-63.511	-62.789	0.052	-0.233	-0.542	-0.002
53	A	97	PHE	0	0.062	0.039	4.541	0.076	0.111	-0.001	-0.003	-0.030	0.000
54	A	98	ILE	0	-0.120	-0.057	6.037	-0.719	-0.719	0.000	0.000	0.000	0.000
55	A	99	ARG	1	0.997	0.981	9.250	24.584	24.584	0.000	0.000	0.000	0.000
56	A	100	THR	0	-0.055	-0.046	12.877	-0.861	-0.861	0.000	0.000	0.000	0.000
57	A	101	HIS	0	0.007	0.011	15.732	0.605	0.605	0.000	0.000	0.000	0.000
58	A	102	VAL	0	0.053	0.032	19.088	-0.347	-0.347	0.000	0.000	0.000	0.000
59	A	103	VAL	0	-0.090	-0.052	20.638	0.147	0.147	0.000	0.000	0.000	0.000
60	A	104	LYS	1	0.942	0.969	23.242	11.112	11.112	0.000	0.000	0.000	0.000
61	A	105	LEU	0	0.011	0.032	26.717	-0.311	-0.311	0.000	0.000	0.000	0.000
62	A	106	ARG	1	0.714	0.801	27.799	11.369	11.369	0.000	0.000	0.000	0.000
63	A	107	LYS	1	1.001	1.011	31.652	8.381	8.381	0.000	0.000	0.000	0.000
64	A	108	GLU	-1	-0.874	-0.925	31.269	-10.250	-10.250	0.000	0.000	0.000	0.000
65	A	109	GLY	0	-0.001	0.008	35.416	0.013	0.013	0.000	0.000	0.000	0.000
66	A	110	THR	0	0.015	-0.009	38.797	0.017	0.017	0.000	0.000	0.000	0.000
67	A	111	GLY	0	0.063	0.048	35.443	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	112	VAL	0	0.005	-0.006	30.275	0.000	0.000	0.000	0.000	0.000	0.000
69	A	113	VAL	0	-0.008	0.012	27.843	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.032	0.028	25.102	0.095	0.095	0.000	0.000	0.000	0.000
71	A	115	ASP	-1	-0.800	-0.849	23.898	-12.476	-12.476	0.000	0.000	0.000	0.000
72	A	116	VAL	0	0.035	0.012	18.332	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	117	VAL	0	-0.006	0.001	15.374	-0.713	-0.713	0.000	0.000	0.000	0.000
74	A	118	MET	0	-0.012	0.006	13.083	-0.745	-0.745	0.000	0.000	0.000	0.000
75	A	119	LYS	1	0.917	0.974	8.342	28.024	28.024	0.000	0.000	0.000	0.000
76	A	120	PHE	0	0.040	0.015	6.488	-1.619	-1.619	0.000	0.000	0.000	0.000
77	A	121	ARG	1	0.892	0.959	2.106	51.678	52.328	3.202	-0.802	-3.049	-0.003
78	A	122	SER	0	0.041	-0.039	2.447	-19.991	-16.469	1.614	-2.298	-2.839	-0.019
79	A	123	SER	0	0.022	0.039	2.302	1.690	-0.669	6.963	-1.265	-3.339	-0.026
80	A	124	LYS	1	0.952	0.982	1.969	14.336	10.771	13.698	-5.036	-5.097	0.032
81	A	125	ARG	1	1.045	1.017	3.249	27.926	27.805	0.092	0.144	-0.114	0.000
82	A	126	ASN	0	0.023	-0.013	6.231	-4.732	-4.732	0.000	0.000	0.000	0.000
83	A	127	ASN	0	0.097	0.055	8.854	2.255	2.255	0.000	0.000	0.000	0.000
84	A	128	ARG	1	1.047	1.040	11.050	16.559	16.559	0.000	0.000	0.000	0.000
85	A	129	LYS	1	0.943	0.975	12.388	17.919	17.919	0.000	0.000	0.000	0.000
86	A	130	VAL	0	0.064	0.033	10.844	0.280	0.280	0.000	0.000	0.000	0.000
87	A	131	MET	0	-0.006	0.010	6.030	0.204	0.204	0.000	0.000	0.000	0.000
88	A	132	LYS	1	0.966	0.994	10.588	16.762	16.762	0.000	0.000	0.000	0.000
89	A	133	THR	0	0.021	0.014	14.001	0.563	0.563	0.000	0.000	0.000	0.000
90	A	134	ARG	1	0.809	0.882	6.219	39.017	39.017	0.000	0.000	0.000	0.000
91	A	135	ILE	0	0.006	0.001	10.671	0.431	0.431	0.000	0.000	0.000	0.000
92	A	136	GLN	0	0.032	-0.002	13.582	0.370	0.370	0.000	0.000	0.000	0.000
93	A	137	SER	0	-0.025	-0.012	15.986	1.370	1.370	0.000	0.000	0.000	0.000
94	A	138	VAL	0	-0.019	0.002	13.310	0.295	0.295	0.000	0.000	0.000	0.000
95	A	139	LEU	0	0.017	-0.002	16.598	0.632	0.632	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.930	0.973	18.860	15.762	15.762	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.777	0.863	17.109	17.819	17.819	0.000	0.000	0.000	0.000
98	A	142	LEU	0	-0.019	-0.003	19.594	0.269	0.269	0.000	0.000	0.000	0.000
99	A	143	SER	0	-0.096	-0.051	23.107	0.575	0.575	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.002	-0.014	25.688	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	145	SER	0	0.016	0.009	29.090	0.288	0.288	0.000	0.000	0.000	0.000
102	A	146	GLY	0	-0.033	-0.007	27.247	0.198	0.198	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.055	-0.027	26.808	-0.417	-0.417	0.000	0.000	0.000	0.000
104	A	148	LEU	0	-0.046	-0.009	21.339	-0.503	-0.503	0.000	0.000	0.000	0.000
105	A	149	GLU	-1	-0.742	-0.858	24.703	-10.760	-10.760	0.000	0.000	0.000	0.000
106	A	150	ILE	0	0.018	-0.010	21.599	-0.633	-0.633	0.000	0.000	0.000	0.000
107	A	151	ALA	0	0.051	0.035	25.585	0.362	0.362	0.000	0.000	0.000	0.000
108	A	152	PRO	0	-0.035	-0.014	27.744	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	153	SER	0	0.025	0.002	28.740	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	154	ASN	0	-0.002	0.005	29.429	-0.138	-0.138	0.000	0.000	0.000	0.000
111	A	155	GLU	-1	-0.909	-0.952	32.842	-8.097	-8.097	0.000	0.000	0.000	0.000
112	A	156	ILE	0	-0.020	-0.001	36.239	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	157	THR	0	0.012	0.000	38.562	0.175	0.175	0.000	0.000	0.000	0.000
114	A	158	SER	0	-0.041	-0.023	41.070	0.214	0.214	0.000	0.000	0.000	0.000
115	A	159	LEU	0	0.008	-0.013	41.505	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	160	THR	0	-0.049	-0.011	42.143	0.090	0.090	0.000	0.000	0.000	0.000
117	A	161	ASP	-1	-0.905	-0.959	36.138	-9.130	-9.130	0.000	0.000	0.000	0.000
118	A	162	GLN	0	-0.037	-0.011	38.054	0.180	0.180	0.000	0.000	0.000	0.000
119	A	163	ASP	-1	-0.993	-0.979	33.140	-9.679	-9.679	0.000	0.000	0.000	0.000

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