FMO DATABASE

FMODB ID: N9GZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-576550.461378
FMO2-HF: Nuclear repulsion	543221.885266
FMO2-HF: Total energy	-33328.576112
FMO2-MP2: Total energy	-33427.31942

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.
0.936	2.839	0.006	-0.803	-1.106	0.001

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 : -0.014 / q_NPA : -0.019

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	97	GLN	0	0.042	0.008	2.954	0.142	2.045	0.006	-0.803	-1.106	0.001
4	A	98	ARG	1	0.864	0.931	5.952	1.006	1.006	0.000	0.000	0.000	0.000
5	A	99	LYS	1	0.904	0.966	8.813	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	100	VAL	0	0.007	-0.003	11.034	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	101	LEU	0	-0.017	-0.005	14.489	0.057	0.057	0.000	0.000	0.000	0.000
8	A	102	THR	0	0.008	-0.007	17.298	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	103	LEU	0	-0.009	0.019	20.560	0.019	0.019	0.000	0.000	0.000	0.000
10	A	104	GLU	-1	-0.924	-0.970	23.603	0.060	0.060	0.000	0.000	0.000	0.000
11	A	105	LYS	1	0.755	0.896	27.149	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	106	GLY	0	0.043	0.014	30.254	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	107	ASP	-1	-0.856	-0.931	34.012	0.027	0.027	0.000	0.000	0.000	0.000
14	A	108	ASN	0	-0.070	-0.031	36.496	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	109	GLN	0	0.027	0.020	32.127	0.002	0.002	0.000	0.000	0.000	0.000
16	A	110	THR	0	0.012	0.005	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	111	PHE	0	0.068	0.010	25.965	0.006	0.006	0.000	0.000	0.000	0.000
18	A	112	GLY	0	0.013	0.018	26.656	0.010	0.010	0.000	0.000	0.000	0.000
19	A	113	PHE	0	0.016	-0.011	23.248	0.011	0.011	0.000	0.000	0.000	0.000
20	A	114	GLU	-1	-0.925	-0.947	25.285	0.027	0.027	0.000	0.000	0.000	0.000
21	A	115	ILE	0	-0.009	-0.003	22.979	0.006	0.006	0.000	0.000	0.000	0.000
22	A	116	GLN	0	0.005	-0.004	23.096	0.010	0.010	0.000	0.000	0.000	0.000
23	A	117	THR	0	-0.035	-0.025	22.704	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	118	TYR	0	-0.030	-0.030	21.662	0.016	0.016	0.000	0.000	0.000	0.000
25	A	119	GLY	0	0.050	0.020	22.585	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	120	LEU	0	-0.049	-0.022	17.651	0.010	0.010	0.000	0.000	0.000	0.000
27	A	128	DVA	0	0.025	0.003	18.605	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	129	GLU	-1	-0.864	-0.949	20.017	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	130	MET	0	-0.054	0.004	22.292	0.012	0.012	0.000	0.000	0.000	0.000
30	A	131	VAL	0	0.064	0.041	16.995	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	132	THR	0	0.042	0.027	19.765	0.031	0.031	0.000	0.000	0.000	0.000
32	A	133	PHE	0	-0.006	0.014	17.815	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	134	VAL	0	0.014	0.011	18.267	0.002	0.002	0.000	0.000	0.000	0.000
34	A	135	ALA	0	0.005	0.010	20.332	0.018	0.018	0.000	0.000	0.000	0.000
35	A	136	ARG	1	0.937	0.952	23.036	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	137	VAL	0	0.036	0.020	20.893	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	138	HIS	0	-0.054	-0.016	24.214	0.011	0.011	0.000	0.000	0.000	0.000
38	A	139	GLU	-1	-0.813	-0.892	26.211	0.160	0.160	0.000	0.000	0.000	0.000
39	A	140	SER	0	-0.029	-0.013	27.025	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	141	SER	0	-0.059	-0.019	25.833	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	142	PRO	0	0.009	-0.007	25.685	0.011	0.011	0.000	0.000	0.000	0.000
42	A	143	ALA	0	0.014	0.002	22.683	0.008	0.008	0.000	0.000	0.000	0.000
43	A	144	GLN	0	-0.007	-0.015	21.211	0.003	0.003	0.000	0.000	0.000	0.000
44	A	145	LEU	0	-0.033	-0.004	21.032	0.023	0.023	0.000	0.000	0.000	0.000
45	A	146	ALA	0	-0.029	-0.015	20.311	0.017	0.017	0.000	0.000	0.000	0.000
46	A	147	GLY	0	0.013	0.010	17.031	0.014	0.014	0.000	0.000	0.000	0.000
47	A	148	LEU	0	-0.047	-0.021	16.440	0.014	0.014	0.000	0.000	0.000	0.000
48	A	149	THR	0	-0.024	-0.022	15.272	0.031	0.031	0.000	0.000	0.000	0.000
49	A	150	PRO	0	-0.028	-0.028	17.171	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	151	GLY	0	0.004	0.000	16.949	0.031	0.031	0.000	0.000	0.000	0.000
51	A	152	ASP	-1	-0.804	-0.895	13.117	0.162	0.162	0.000	0.000	0.000	0.000
52	A	153	THR	0	-0.023	-0.016	13.573	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	154	ILE	0	-0.019	-0.030	14.719	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	155	ALA	0	-0.029	-0.017	14.127	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	156	SER	0	-0.055	-0.071	16.287	0.005	0.005	0.000	0.000	0.000	0.000
56	A	157	VAL	0	0.025	0.004	19.137	0.025	0.025	0.000	0.000	0.000	0.000
57	A	158	ASN	0	-0.024	-0.031	22.141	0.000	0.000	0.000	0.000	0.000	0.000
58	A	159	GLY	0	-0.002	0.002	20.937	0.000	0.000	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.012	0.009	21.971	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	161	ASN	0	-0.010	-0.021	19.295	0.005	0.005	0.000	0.000	0.000	0.000
61	A	162	VAL	0	-0.005	-0.019	19.941	0.015	0.015	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.902	-0.939	19.717	-0.259	-0.259	0.000	0.000	0.000	0.000
63	A	164	GLY	0	-0.010	0.006	21.054	0.012	0.012	0.000	0.000	0.000	0.000
64	A	165	ILE	0	-0.040	-0.004	24.217	0.014	0.014	0.000	0.000	0.000	0.000
65	A	166	ARG	1	0.866	0.925	25.192	0.081	0.081	0.000	0.000	0.000	0.000
66	A	167	HIS	0	0.031	0.004	26.817	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	168	ARG	1	0.901	0.933	28.044	0.029	0.029	0.000	0.000	0.000	0.000
68	A	169	GLU	-1	-0.885	-0.934	29.316	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	170	ILE	0	0.031	0.012	23.347	0.001	0.001	0.000	0.000	0.000	0.000
70	A	171	VAL	0	-0.013	-0.010	27.181	0.006	0.006	0.000	0.000	0.000	0.000
71	A	172	ASP	-1	-0.860	-0.924	29.320	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	173	ILE	0	-0.009	0.004	26.507	0.004	0.004	0.000	0.000	0.000	0.000
73	A	174	ILE	0	-0.016	-0.016	24.735	0.005	0.005	0.000	0.000	0.000	0.000
74	A	175	LYS	1	0.911	0.955	28.345	0.005	0.005	0.000	0.000	0.000	0.000
75	A	176	ALA	0	-0.039	-0.031	31.826	0.004	0.004	0.000	0.000	0.000	0.000
76	A	177	SER	0	-0.010	-0.002	27.787	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	178	GLY	0	-0.003	0.019	30.101	0.003	0.003	0.000	0.000	0.000	0.000
78	A	179	ASN	0	-0.032	-0.049	30.843	0.002	0.002	0.000	0.000	0.000	0.000
79	A	180	VAL	0	0.049	0.035	25.871	0.009	0.009	0.000	0.000	0.000	0.000
80	A	181	LEU	0	-0.011	0.020	23.512	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	182	ARG	1	0.886	0.944	19.062	0.003	0.003	0.000	0.000	0.000	0.000
82	A	183	LEU	0	0.015	0.013	18.585	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	184	GLU	-1	-0.792	-0.844	14.524	-0.254	-0.254	0.000	0.000	0.000	0.000
84	A	185	THR	0	-0.046	-0.022	13.766	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	186	LEU	0	-0.002	-0.009	9.293	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	187	TYR	0	-0.031	-0.018	6.039	0.102	0.102	0.000	0.000	0.000	0.000
87	A	188	GLY	0	0.040	0.035	9.893	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	189	THR	0	-0.076	-0.027	10.267	0.050	0.050	0.000	0.000	0.000	0.000

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