FMO DATABASE

FMODB ID: VRJG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-935637.725476
FMO2-HF: Nuclear repulsion	890293.607805
FMO2-HF: Total energy	-45344.117671
FMO2-MP2: Total energy	-45476.832548

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.
-27.816	-18.81	7.231	-7.267	-8.968	-0.067

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 : -0.029 / q_NPA : -0.008

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	0.011	0.011	3.742	-1.049	1.426	-0.010	-1.303	-1.162	0.005
4	A	4	PHE	0	0.078	0.041	5.524	0.199	0.199	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.022	0.014	8.553	0.259	0.259	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.050	0.010	11.528	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.830	-0.906	12.905	-0.539	-0.539	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.037	0.016	11.549	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.034	-0.017	8.448	0.209	0.209	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.029	-0.039	12.276	0.086	0.086	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.009	0.003	15.933	0.098	0.098	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.026	0.020	13.156	0.056	0.056	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.001	-0.015	14.054	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.022	-0.008	15.977	0.068	0.068	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.013	0.026	17.859	0.053	0.053	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.027	0.002	15.954	0.049	0.049	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.760	-0.876	18.620	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.017	0.003	21.220	0.040	0.040	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.040	0.012	20.890	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.861	0.921	21.622	0.236	0.236	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.081	-0.063	23.603	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.012	0.005	26.324	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.008	-0.007	26.035	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.132	-0.061	27.625	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.908	0.932	29.347	0.136	0.136	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.894	0.987	30.742	0.140	0.140	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.006	-0.001	30.545	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.020	-0.009	32.490	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.059	-0.024	30.225	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.026	-0.006	25.684	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.020	0.002	22.696	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.083	0.056	22.363	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.007	-0.016	15.594	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.038	0.017	18.612	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.914	-0.966	19.939	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.040	-0.026	19.468	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.025	0.007	17.996	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.049	0.028	19.876	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.035	-0.012	22.999	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.001	-0.005	20.735	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.906	-0.941	20.948	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.890	-0.959	23.071	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.112	-0.048	26.479	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.054	-0.037	24.617	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.053	0.002	23.838	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.048	-0.041	19.014	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.811	-0.902	15.206	-0.751	-0.751	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.025	-0.008	15.143	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.908	-0.921	12.542	-0.480	-0.480	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.021	-0.003	11.135	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.028	-0.022	11.178	-0.215	-0.215	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.000	-0.030	10.595	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.016	-0.014	7.228	0.075	0.075	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.055	0.003	6.557	-0.509	-0.509	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.076	-0.034	8.155	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.037	-0.022	6.485	0.125	0.125	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.082	-0.064	2.503	-0.417	0.490	2.384	-0.891	-2.400	-0.008
58	A	58	ILE	0	-0.013	0.004	2.637	-5.378	-3.123	1.076	-1.473	-1.858	-0.019
59	A	59	GLY	0	0.009	0.024	4.043	-0.055	0.100	0.000	-0.016	-0.138	0.000
60	A	60	ASP	-1	-0.821	-0.915	2.325	-18.720	-15.564	3.782	-3.578	-3.360	-0.045
61	A	61	ILE	0	-0.032	-0.020	4.986	0.945	1.003	-0.001	-0.006	-0.050	0.000
62	A	62	GLU	-1	-0.900	-0.951	7.609	-1.300	-1.300	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.055	-0.006	10.195	-0.106	-0.106	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.021	-0.018	8.060	0.097	0.097	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.018	0.011	9.983	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.075	-0.063	12.416	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.829	-0.910	14.942	-0.711	-0.711	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.958	-0.994	14.935	-0.990	-0.990	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.032	-0.012	9.929	0.081	0.081	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.856	-0.926	14.452	-0.630	-0.630	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.897	0.958	17.820	0.682	0.682	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.809	0.908	14.986	0.930	0.930	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.042	0.018	14.317	0.067	0.067	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.020	-0.002	18.350	0.068	0.068	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.015	0.017	21.382	0.057	0.057	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.050	0.030	17.122	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.017	0.015	21.278	0.048	0.048	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.039	-0.017	23.987	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.048	-0.027	25.365	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.001	-0.008	22.779	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.025	26.839	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.020	-0.003	28.926	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.034	-0.010	29.837	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.045	-0.008	27.473	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.025	-0.036	30.804	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.035	0.004	31.219	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.834	-0.915	31.166	-0.154	-0.154	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.050	0.074	28.592	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.056	0.040	25.597	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.788	-0.886	26.239	-0.242	-0.242	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.057	-0.033	26.169	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.032	-0.021	22.429	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.829	0.896	22.044	0.237	0.237	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.023	-0.006	22.441	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.022	21.141	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.026	0.028	18.344	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.010	0.017	17.895	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.052	-0.014	19.221	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.015	0.009	11.262	0.042	0.042	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.074	-0.023	13.022	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.037	0.011	15.735	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.925	0.985	10.036	0.423	0.423	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.795	0.881	16.538	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.059	0.017	19.085	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.021	0.021	19.891	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.057	-0.044	21.495	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.029	0.020	19.735	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.024	0.004	21.414	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.002	-0.016	16.681	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.011	0.007	20.837	0.064	0.064	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.040	-0.010	20.748	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.000	-0.015	16.405	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.004	0.003	22.404	0.038	0.038	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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