FMO DATABASE

FMODB ID: 63Q2Z

Calculation Name: 2EUC-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-935289.886572
FMO2-HF: Nuclear repulsion	889927.85184
FMO2-HF: Total energy	-45362.034733
FMO2-MP2: Total energy	-45494.925817

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.
-31.461	-20.165	6.998	-8.475	-9.817	-0.088

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 : -0.038 / q_NPA : -0.013

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	0.022	0.025	3.814	-0.870	1.396	-0.007	-1.135	-1.123	0.004
4	A	4	PHE	0	0.082	0.034	5.631	0.225	0.225	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.001	0.003	8.676	0.316	0.316	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.032	0.003	11.703	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.811	-0.899	13.127	-0.555	-0.555	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.043	0.022	11.266	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.016	-0.006	8.833	0.139	0.139	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.030	-0.035	12.423	0.092	0.092	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.019	0.029	16.098	0.105	0.105	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.018	0.011	13.186	0.057	0.057	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.010	-0.004	14.351	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.017	-0.010	16.015	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	0.018	17.771	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.050	0.007	16.073	0.061	0.061	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.833	-0.941	18.598	-0.219	-0.219	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.055	-0.016	21.228	0.043	0.043	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.030	0.012	20.583	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.955	0.984	21.633	0.233	0.233	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.050	-0.036	23.573	0.044	0.044	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.012	0.005	26.224	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.003	0.001	25.883	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.093	-0.042	27.607	0.019	0.019	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.943	0.973	29.319	0.135	0.135	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.922	0.993	31.170	0.140	0.140	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.005	-0.003	30.504	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.007	-0.017	32.451	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.056	-0.009	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.007	-0.024	25.679	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.019	-0.003	22.694	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.094	0.060	22.300	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.001	-0.008	15.499	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.054	0.021	18.509	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.904	-0.964	19.815	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.052	-0.036	19.468	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.078	0.019	18.024	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.034	-0.024	19.755	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.026	-0.007	22.857	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.015	-0.004	20.602	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.929	-0.940	20.645	-0.330	-0.330	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.941	-0.982	22.944	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.103	-0.044	26.392	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.062	-0.043	24.522	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.038	0.007	23.724	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.067	-0.051	18.947	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.840	-0.933	15.173	-0.664	-0.664	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.016	0.024	14.839	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.915	-0.921	12.446	-0.484	-0.484	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.020	-0.017	11.051	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.017	-0.022	11.018	-0.212	-0.212	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.003	-0.028	10.404	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.018	0.000	6.982	0.043	0.043	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.062	0.000	6.506	-0.546	-0.546	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.071	-0.031	8.200	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.033	-0.017	6.578	0.114	0.114	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.062	-0.061	2.509	-0.770	0.481	2.014	-0.938	-2.326	-0.007
58	A	58	ILE	0	-0.029	-0.006	2.531	-5.725	-3.541	1.565	-1.650	-2.099	-0.022
59	A	59	GLY	0	-0.009	-0.001	3.873	-0.018	0.169	0.001	-0.011	-0.177	0.000
60	A	60	ASP	-1	-0.808	-0.918	2.279	-21.645	-16.294	3.425	-4.732	-4.044	-0.063
61	A	61	ILE	0	-0.046	-0.024	4.753	1.031	1.088	0.000	-0.009	-0.048	0.000
62	A	62	GLU	-1	-0.918	-0.960	7.414	-1.257	-1.257	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.081	-0.015	9.981	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.019	-0.020	7.813	0.062	0.062	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.002	0.029	9.774	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.082	-0.089	12.196	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.778	-0.897	14.733	-0.640	-0.640	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.950	-0.994	14.331	-1.039	-1.039	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.050	-0.009	10.207	0.075	0.075	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.860	-0.925	14.239	-0.657	-0.657	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.901	0.954	17.640	0.673	0.673	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.925	0.972	14.817	0.893	0.893	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.058	0.030	14.657	0.064	0.064	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.017	-0.013	18.207	0.088	0.088	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.016	0.010	21.184	0.057	0.057	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.027	0.013	16.937	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.003	0.012	21.292	0.048	0.048	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.037	-0.015	23.968	0.047	0.047	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.037	-0.009	25.142	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.009	-0.013	22.946	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.027	-0.026	26.974	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.024	-0.006	28.915	0.021	0.021	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.023	-0.005	29.809	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.059	-0.003	27.399	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.001	-0.025	30.800	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.037	0.002	31.250	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.872	-0.935	31.222	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.014	0.023	28.629	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.041	0.029	26.159	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.864	-0.947	26.303	-0.244	-0.244	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.055	-0.036	26.096	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.045	-0.025	22.494	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.901	0.965	22.123	0.257	0.257	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.013	-0.001	22.645	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.027	-0.024	21.291	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.028	0.035	18.471	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.010	0.013	18.121	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.084	-0.036	19.482	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.020	-0.006	11.412	0.045	0.045	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.029	0.007	12.981	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.033	-0.017	16.002	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.921	0.968	16.569	0.086	0.086	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.938	0.939	18.454	0.072	0.072	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.027	0.010	22.080	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.083	0.055	20.798	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.080	-0.037	21.887	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.013	0.011	20.019	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.022	-0.011	21.673	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.011	-0.021	16.794	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.011	0.001	21.017	0.065	0.065	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.041	-0.024	20.891	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.010	-0.024	16.521	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.023	-0.014	22.454	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	NME	0	0.009	0.019	25.742	0.027	0.027	0.000	0.000	0.000	0.000

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