FMO DATABASE

FMODB ID: 85VGY

Calculation Name: 2EGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R4T5

Base Structure: X-ray

Registration Date: 2023-09-19

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-575811.557191
FMO2-HF: Nuclear repulsion	542483.399255
FMO2-HF: Total energy	-33328.157936
FMO2-MP2: Total energy	-33426.929384

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:95:SER)

Summations of interaction energy for fragment #1(A:95:SER)

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.
1.313	2.925	-0.018	-0.694	-0.9	0

Interaction energy analysis for fragmet #1(A:95:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.020

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].
3	A	97	GLN	0	0.045	0.012	3.548	0.327	1.939	-0.018	-0.694	-0.900
4	A	98	ARG	1	0.912	0.971	5.995	1.290	1.290	0.000	0.000	0.000
5	A	99	LYS	1	0.977	0.990	8.818	0.182	0.182	0.000	0.000	0.000
6	A	100	VAL	0	0.000	0.000	11.036	0.085	0.085	0.000	0.000	0.000
7	A	101	LEU	0	-0.037	-0.017	14.498	0.009	0.009	0.000	0.000	0.000
8	A	102	THR	0	0.021	-0.003	17.306	0.000	0.000	0.000	0.000	0.000
9	A	103	LEU	0	-0.011	0.015	20.648	0.010	0.010	0.000	0.000	0.000
10	A	104	GLU	-1	-0.924	-0.968	23.608	-0.140	-0.140	0.000	0.000	0.000
11	A	105	LYS	1	0.776	0.912	27.156	0.089	0.089	0.000	0.000	0.000
12	A	106	GLY	0	0.014	-0.011	30.259	-0.001	-0.001	0.000	0.000	0.000
13	A	107	ASP	-1	-0.858	-0.940	34.017	-0.068	-0.068	0.000	0.000	0.000
14	A	108	ASN	0	-0.064	-0.026	36.495	-0.002	-0.002	0.000	0.000	0.000
15	A	109	GLN	0	0.038	0.034	32.210	0.000	0.000	0.000	0.000	0.000
16	A	110	THR	0	0.011	0.002	30.919	-0.005	-0.005	0.000	0.000	0.000
17	A	111	PHE	0	0.064	0.010	25.948	0.002	0.002	0.000	0.000	0.000
18	A	112	GLY	0	0.018	0.019	26.649	-0.003	-0.003	0.000	0.000	0.000
19	A	113	PHE	0	0.004	-0.014	23.569	0.000	0.000	0.000	0.000	0.000
20	A	114	GLU	-1	-0.925	-0.945	25.302	-0.051	-0.051	0.000	0.000	0.000
21	A	115	ILE	0	-0.016	-0.001	23.061	-0.004	-0.004	0.000	0.000	0.000
22	A	116	GLN	0	-0.009	-0.014	23.140	0.012	0.012	0.000	0.000	0.000
23	A	117	THR	0	-0.024	-0.015	22.746	-0.006	-0.006	0.000	0.000	0.000
24	A	118	TYR	0	-0.035	-0.031	21.170	0.010	0.010	0.000	0.000	0.000
25	A	119	GLY	0	0.041	0.014	22.616	-0.011	-0.011	0.000	0.000	0.000
26	A	120	LEU	0	-0.042	-0.013	17.599	0.015	0.015	0.000	0.000	0.000
27	A	128	DVA	0	0.021	0.004	18.566	0.001	0.001	0.000	0.000	0.000
28	A	129	GLU	-1	-0.926	-0.967	20.131	-0.048	-0.048	0.000	0.000	0.000
29	A	130	MET	0	-0.075	-0.035	22.316	0.010	0.010	0.000	0.000	0.000
30	A	131	VAL	0	0.078	0.052	17.010	-0.018	-0.018	0.000	0.000	0.000
31	A	132	THR	0	0.041	0.015	19.796	0.027	0.027	0.000	0.000	0.000
32	A	133	PHE	0	-0.003	0.011	17.907	-0.024	-0.024	0.000	0.000	0.000
33	A	134	VAL	0	0.015	0.013	18.333	0.010	0.010	0.000	0.000	0.000
34	A	135	ALA	0	0.002	0.007	20.381	0.018	0.018	0.000	0.000	0.000
35	A	136	ARG	1	0.931	0.951	23.085	0.025	0.025	0.000	0.000	0.000
36	A	137	VAL	0	0.029	0.021	20.845	-0.012	-0.012	0.000	0.000	0.000
37	A	138	HIS	0	-0.047	-0.022	24.197	0.008	0.008	0.000	0.000	0.000
38	A	139	GLU	-1	-0.807	-0.883	25.927	-0.021	-0.021	0.000	0.000	0.000
39	A	140	SER	0	-0.042	-0.023	26.998	0.000	0.000	0.000	0.000	0.000
40	A	141	SER	0	-0.055	-0.013	25.840	-0.008	-0.008	0.000	0.000	0.000
41	A	142	PRO	0	0.024	0.000	25.684	-0.004	-0.004	0.000	0.000	0.000
42	A	143	ALA	0	0.017	0.004	22.616	-0.014	-0.014	0.000	0.000	0.000
43	A	144	GLN	0	-0.013	-0.025	21.208	-0.016	-0.016	0.000	0.000	0.000
44	A	145	LEU	0	-0.035	-0.005	21.032	-0.005	-0.005	0.000	0.000	0.000
45	A	146	ALA	0	-0.030	-0.017	20.284	-0.010	-0.010	0.000	0.000	0.000
46	A	147	GLY	0	-0.010	-0.003	17.034	-0.036	-0.036	0.000	0.000	0.000
47	A	148	LEU	0	-0.044	-0.020	16.435	-0.012	-0.012	0.000	0.000	0.000
48	A	149	THR	0	-0.008	-0.013	15.284	0.038	0.038	0.000	0.000	0.000
49	A	150	PRO	0	-0.048	-0.036	17.150	-0.014	-0.014	0.000	0.000	0.000
50	A	151	GLY	0	0.007	0.002	16.998	0.023	0.023	0.000	0.000	0.000
51	A	152	ASP	-1	-0.837	-0.904	13.462	-0.136	-0.136	0.000	0.000	0.000
52	A	153	THR	0	-0.040	-0.027	13.661	0.023	0.023	0.000	0.000	0.000
53	A	154	ILE	0	-0.020	-0.030	14.762	-0.063	-0.063	0.000	0.000	0.000
54	A	155	ALA	0	-0.032	-0.019	14.170	0.011	0.011	0.000	0.000	0.000
55	A	156	SER	0	-0.059	-0.084	16.320	0.024	0.024	0.000	0.000	0.000
56	A	157	VAL	0	0.024	0.005	19.170	-0.003	-0.003	0.000	0.000	0.000
57	A	158	ASN	0	-0.025	-0.036	22.143	-0.001	-0.001	0.000	0.000	0.000
58	A	159	GLY	0	-0.007	-0.001	20.938	0.010	0.010	0.000	0.000	0.000
59	A	160	LEU	0	-0.004	0.012	21.971	-0.002	-0.002	0.000	0.000	0.000
60	A	161	ASN	0	0.011	0.003	18.791	-0.005	-0.005	0.000	0.000	0.000
61	A	162	VAL	0	0.012	-0.013	19.857	0.021	0.021	0.000	0.000	0.000
62	A	163	GLU	-1	-0.935	-0.964	19.708	-0.160	-0.160	0.000	0.000	0.000
63	A	164	GLY	0	-0.016	0.001	21.078	0.016	0.016	0.000	0.000	0.000
64	A	165	ILE	0	-0.033	0.001	24.244	0.010	0.010	0.000	0.000	0.000
65	A	166	ARG	1	0.906	0.958	25.224	0.056	0.056	0.000	0.000	0.000
66	A	167	HIS	0	0.045	0.011	27.025	-0.006	-0.006	0.000	0.000	0.000
67	A	168	ARG	1	0.997	0.984	28.083	0.048	0.048	0.000	0.000	0.000
68	A	169	GLU	-1	-0.861	-0.916	29.204	-0.094	-0.094	0.000	0.000	0.000
69	A	170	ILE	0	0.032	0.011	23.344	-0.006	-0.006	0.000	0.000	0.000
70	A	171	VAL	0	-0.015	-0.012	27.219	-0.005	-0.005	0.000	0.000	0.000
71	A	172	ASP	-1	-0.929	-0.960	29.362	-0.071	-0.071	0.000	0.000	0.000
72	A	173	ILE	0	-0.027	-0.008	26.520	-0.001	-0.001	0.000	0.000	0.000
73	A	174	ILE	0	-0.029	-0.019	24.910	-0.004	-0.004	0.000	0.000	0.000
74	A	175	LYS	1	0.912	0.955	28.335	0.067	0.067	0.000	0.000	0.000
75	A	176	ALA	0	-0.039	-0.032	31.832	0.003	0.003	0.000	0.000	0.000
76	A	177	SER	0	-0.031	-0.014	27.791	-0.005	-0.005	0.000	0.000	0.000
77	A	178	GLY	0	0.004	0.023	30.100	-0.002	-0.002	0.000	0.000	0.000
78	A	179	ASN	0	-0.037	-0.044	30.843	0.001	0.001	0.000	0.000	0.000
79	A	180	VAL	0	0.060	0.041	25.847	-0.002	-0.002	0.000	0.000	0.000
80	A	181	LEU	0	0.002	0.031	23.295	0.003	0.003	0.000	0.000	0.000
81	A	182	ARG	1	0.878	0.945	18.929	0.262	0.262	0.000	0.000	0.000
82	A	183	LEU	0	0.013	0.007	18.612	0.011	0.011	0.000	0.000	0.000
83	A	184	GLU	-1	-0.833	-0.869	14.543	-0.540	-0.540	0.000	0.000	0.000
84	A	185	THR	0	-0.028	-0.010	13.712	0.052	0.052	0.000	0.000	0.000
85	A	186	LEU	0	0.010	-0.006	9.152	-0.165	-0.165	0.000	0.000	0.000
86	A	187	TYR	0	-0.035	-0.020	5.678	0.182	0.182	0.000	0.000	0.000
87	A	188	GLY	0	0.044	0.037	9.944	0.031	0.031	0.000	0.000	0.000
88	A	189	THR	0	-0.086	-0.033	10.313	0.095	0.095	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:95:SER)