FMO DATABASE

FMODB ID: YYJG2

Calculation Name: 2EUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EUC

Chain ID: A

ChEMBL ID:

UniProt ID: O34626

Base Structure: X-ray

Registration Date: 2023-06-19

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-935268.024508
FMO2-HF: Nuclear repulsion	889924.981742
FMO2-HF: Total energy	-45343.042766
FMO2-MP2: Total energy	-45475.824352

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:1:MET)

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

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.
-29.997	-19.877	7.042	-7.718	-9.446	-0.082

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.029

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	3	TYR	0	0.021	0.024	3.788	-0.619	0.898	-0.018	-0.630	-0.870	0.001
4	A	4	PHE	0	0.081	0.035	5.575	0.257	0.257	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.005	0.006	8.737	0.261	0.261	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.024	-0.001	11.780	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.807	-0.897	13.206	-0.515	-0.515	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.048	0.026	11.330	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.028	-0.013	8.884	0.098	0.098	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.037	-0.039	12.504	0.066	0.066	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.021	0.031	16.179	0.089	0.089	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.026	0.015	13.179	0.050	0.050	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.003	-0.009	14.350	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.011	-0.008	16.010	0.065	0.065	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	0.019	17.761	0.053	0.053	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.049	0.006	16.065	0.052	0.052	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.833	-0.941	18.589	-0.296	-0.296	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.057	-0.016	21.223	0.047	0.047	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.035	0.014	20.573	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.954	0.984	21.627	0.313	0.313	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.049	-0.037	23.566	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.013	0.005	26.214	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.005	0.002	25.874	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.091	-0.042	27.600	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.940	0.972	29.313	0.177	0.177	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.923	0.993	31.160	0.207	0.207	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.001	-0.002	30.496	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.006	-0.018	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.054	-0.009	29.961	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.005	-0.024	25.676	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.016	-0.002	22.688	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.093	0.060	22.294	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.001	-0.009	15.494	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.051	0.020	18.500	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.902	-0.963	19.805	-0.206	-0.206	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.050	-0.036	19.461	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.076	0.019	18.011	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.033	-0.023	19.742	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.027	-0.008	22.843	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.012	-0.005	20.588	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.927	-0.941	20.621	-0.441	-0.441	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.943	-0.982	22.937	-0.231	-0.231	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.101	-0.043	26.377	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.059	-0.042	24.508	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.043	0.007	23.693	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.063	-0.050	18.932	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.841	-0.932	15.145	-0.888	-0.888	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.022	0.026	14.825	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.917	-0.922	12.432	-0.833	-0.833	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.018	-0.016	11.015	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.018	-0.022	10.989	-0.213	-0.213	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.002	-0.028	10.393	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.017	0.000	6.960	0.074	0.074	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.055	0.004	6.494	-0.547	-0.547	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.070	-0.031	8.194	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.050	-0.027	6.572	0.147	0.147	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.064	-0.063	2.545	-0.478	0.885	1.699	-0.866	-2.196	-0.006
58	A	58	ILE	0	-0.027	-0.005	2.514	-6.017	-3.898	1.632	-1.627	-2.124	-0.022
59	A	59	GLY	0	-0.008	0.000	3.859	0.123	0.316	0.000	-0.008	-0.186	0.000
60	A	60	ASP	-1	-0.815	-0.923	2.361	-20.689	-15.823	3.730	-4.579	-4.017	-0.055
61	A	61	ILE	0	-0.046	-0.024	4.742	1.101	1.163	-0.001	-0.008	-0.053	0.000
62	A	62	GLU	-1	-0.916	-0.958	7.325	-1.266	-1.266	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.080	-0.014	9.876	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.022	-0.022	7.675	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.030	9.570	0.055	0.055	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.084	-0.089	12.133	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.777	-0.897	14.668	-0.544	-0.544	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.950	-0.993	14.051	-0.898	-0.898	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.053	-0.012	10.143	0.044	0.044	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.870	-0.932	14.177	-0.610	-0.610	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.891	0.956	17.575	0.602	0.602	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.930	0.976	14.768	0.962	0.962	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.051	0.027	14.606	0.046	0.046	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.012	-0.006	18.148	0.058	0.058	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.016	0.013	21.162	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.028	0.013	16.891	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	0.012	21.284	0.044	0.044	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.040	-0.017	23.957	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.039	-0.009	25.092	0.039	0.039	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.003	-0.011	22.934	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.032	-0.028	26.965	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.023	-0.007	28.906	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.021	-0.004	29.797	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.058	-0.002	27.391	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.000	-0.023	30.792	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.036	0.002	31.244	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.871	-0.934	31.219	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.014	0.023	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.042	0.028	26.153	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.866	-0.947	26.300	-0.258	-0.258	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.051	-0.034	26.095	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.045	-0.024	22.491	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.897	0.962	22.122	0.262	0.262	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.005	0.003	22.721	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.021	21.292	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.027	0.034	18.472	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.007	0.010	18.193	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.051	-0.017	19.551	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.006	0.005	11.422	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.061	-0.023	13.059	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.035	0.015	16.071	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.932	0.991	10.313	0.569	0.569	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.790	0.880	16.869	0.093	0.093	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.061	0.016	19.370	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.024	0.022	20.219	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.055	-0.042	21.857	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.029	0.019	20.096	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.016	0.009	21.749	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.010	-0.020	16.870	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.014	0.004	21.098	0.056	0.056	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.046	-0.025	20.973	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.006	-0.019	16.527	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.002	0.002	22.397	0.030	0.030	0.000	0.000	0.000	0.000

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