FMO DATABASE

FMODB ID: 148LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-938854.773079
FMO2-HF: Nuclear repulsion	893510.016245
FMO2-HF: Total energy	-45344.756834
FMO2-MP2: Total energy	-45477.437881

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.
-26.724	-17.816	6.551	-6.933	-8.528	-0.06

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 : -0.054 / q_NPA : -0.017

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	-0.009	0.001	2.867	-3.391	-0.200	0.296	-1.871	-1.615	-0.001
4	A	4	PHE	0	0.062	0.037	5.508	0.473	0.473	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.022	0.014	8.472	0.257	0.257	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.027	-0.001	11.161	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.808	-0.899	12.757	-0.584	-0.584	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.036	0.028	11.585	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.017	-0.014	8.638	0.274	0.274	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.039	-0.040	12.319	0.106	0.106	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.003	-0.014	16.033	0.121	0.121	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.046	0.033	13.457	0.063	0.063	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.013	0.001	14.268	0.086	0.086	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.035	-0.012	16.533	0.071	0.071	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.006	0.009	18.182	0.053	0.053	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.018	0.000	16.289	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.794	-0.893	18.818	-0.197	-0.197	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.042	0.017	21.276	0.043	0.043	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.029	0.023	21.357	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.823	0.906	21.753	0.249	0.249	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.090	-0.074	23.820	0.044	0.044	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.003	0.011	26.837	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.010	0.009	26.568	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.090	-0.038	27.929	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.837	0.880	29.645	0.143	0.143	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.869	0.956	30.934	0.125	0.125	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.027	-0.005	31.228	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.016	0.008	32.514	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.051	-0.016	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.031	0.013	25.490	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.006	0.003	23.111	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.004	0.011	22.834	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.019	-0.024	16.124	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.036	0.013	19.389	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.870	-0.934	20.546	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.002	-0.007	19.472	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.003	-0.003	18.254	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.024	0.018	20.237	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.030	-0.008	23.655	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.009	-0.014	21.210	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.852	-0.912	21.263	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.868	-0.953	23.125	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.076	-0.030	26.790	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.070	-0.041	24.914	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.076	-0.032	23.560	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.052	-0.032	18.993	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.790	-0.882	14.927	-0.692	-0.692	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.023	-0.008	15.745	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.924	-0.936	12.388	-0.364	-0.364	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.042	0.016	10.879	-0.152	-0.152	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.022	-0.004	11.114	-0.225	-0.225	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.001	-0.025	11.112	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.020	-0.022	7.097	0.043	0.043	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.049	-0.010	6.936	-0.591	-0.591	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.083	-0.039	8.676	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.057	-0.043	6.778	0.156	0.156	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.064	-0.046	2.556	0.075	1.141	1.856	-0.807	-2.115	-0.004
58	A	58	ILE	0	-0.012	0.012	2.508	-5.077	-3.290	1.367	-1.357	-1.798	-0.018
59	A	59	GLY	0	0.022	0.021	4.004	0.272	0.456	-0.001	-0.028	-0.156	0.000
60	A	60	ASP	-1	-0.844	-0.924	2.412	-16.926	-14.309	3.034	-2.866	-2.786	-0.037
61	A	61	ILE	0	-0.025	-0.006	5.053	0.857	0.920	-0.001	-0.004	-0.058	0.000
62	A	62	GLU	-1	-0.837	-0.927	7.921	-1.355	-1.355	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.057	-0.017	10.321	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.025	-0.004	8.029	0.043	0.043	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.008	0.007	9.927	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.060	-0.046	12.688	-0.138	-0.138	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.830	-0.914	15.304	-0.760	-0.760	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.958	-1.006	15.432	-0.875	-0.875	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.030	0.018	10.211	0.058	0.058	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.839	-0.928	14.849	-0.594	-0.594	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.906	0.956	18.170	0.708	0.708	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.792	0.890	14.839	0.895	0.895	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.023	0.012	14.577	0.062	0.062	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.032	0.009	18.527	0.069	0.069	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.028	0.037	21.782	0.057	0.057	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.057	0.040	17.107	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	-0.001	21.229	0.045	0.045	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.048	-0.042	24.079	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.069	-0.034	25.295	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	-0.004	22.812	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.012	-0.015	27.047	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.056	-0.023	29.221	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.038	-0.006	30.052	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.024	-0.014	27.869	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.024	-0.050	31.290	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.023	0.000	31.510	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.808	-0.884	31.245	-0.165	-0.165	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.059	0.102	28.711	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.072	0.042	25.709	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.810	-0.893	26.478	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.041	-0.026	26.159	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.057	-0.040	22.883	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.841	0.909	21.968	0.254	0.254	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.009	0.001	22.298	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.046	-0.033	21.008	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.024	0.028	18.131	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.020	0.010	17.834	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.011	0.013	19.427	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.028	0.006	11.002	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.051	-0.012	12.988	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.007	0.005	15.765	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.899	0.968	9.855	0.546	0.546	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.787	0.873	16.129	0.066	0.066	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.059	0.015	18.761	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.020	0.024	19.954	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.051	-0.042	21.485	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.021	0.022	19.389	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.018	0.003	21.496	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.004	-0.016	16.552	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.019	-0.004	20.998	0.075	0.075	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.045	-0.017	20.836	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.002	16.321	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.041	-0.018	22.231	0.063	0.063	0.000	0.000	0.000	0.000

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