FMO DATABASE

FMODB ID: YZGG2

Calculation Name: 3EP0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EP0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4Q4

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1007384.496989
FMO2-HF: Nuclear repulsion	959866.674188
FMO2-HF: Total energy	-47517.822801
FMO2-MP2: Total energy	-47655.693258

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:17:VAL)

Summations of interaction energy for fragment #1(A:17:VAL)

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.
-9.811	-5.97	13.528	-5.712	-11.656	-0.035

Interaction energy analysis for fragmet #1(A:17:VAL)

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 : -0.015

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	19	LYS	1	0.868	0.921	2.030	-0.905	-0.506	7.696	-2.648	-5.447	-0.001
4	A	20	LEU	0	-0.004	0.003	4.420	0.319	0.426	0.000	-0.024	-0.083	0.000
5	A	21	SER	0	0.038	0.013	7.870	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	22	SER	0	0.032	0.009	10.402	0.046	0.046	0.000	0.000	0.000	0.000
7	A	23	LEU	0	-0.037	0.002	13.115	0.052	0.052	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.008	-0.005	15.012	0.033	0.033	0.000	0.000	0.000	0.000
9	A	25	LEU	0	-0.006	0.002	14.764	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	26	PRO	0	0.000	0.004	11.603	0.034	0.034	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.027	0.010	13.787	0.019	0.019	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.863	-0.932	10.130	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.029	-0.014	12.482	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	30	ILE	0	-0.005	0.002	15.161	0.021	0.021	0.000	0.000	0.000	0.000
15	A	31	ILE	0	0.003	0.005	18.570	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.035	-0.009	21.070	0.020	0.020	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.037	-0.033	23.770	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	34	SER	0	-0.017	-0.034	22.584	0.003	0.003	0.000	0.000	0.000	0.000
19	A	35	SER	0	-0.105	-0.075	22.607	0.013	0.013	0.000	0.000	0.000	0.000
20	A	36	ILE	0	-0.009	-0.014	22.044	0.010	0.010	0.000	0.000	0.000	0.000
21	A	37	PRO	0	-0.072	-0.049	25.917	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	GLY	0	-0.002	0.019	28.658	0.006	0.006	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.920	-0.962	24.626	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.031	0.028	26.944	0.003	0.003	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.019	-0.016	23.765	0.003	0.003	0.000	0.000	0.000	0.000
26	A	42	GLY	0	0.067	0.033	20.850	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	43	ILE	0	-0.038	-0.016	14.578	0.012	0.012	0.000	0.000	0.000	0.000
28	A	44	PHE	0	0.025	0.018	17.358	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	45	SER	0	-0.006	-0.026	13.804	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	46	LYS	1	0.784	0.889	14.971	0.049	0.049	0.000	0.000	0.000	0.000
31	A	47	THR	0	0.005	-0.009	12.441	0.034	0.034	0.000	0.000	0.000	0.000
32	A	48	TRP	0	0.019	0.009	11.699	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	49	ILE	0	0.006	0.010	7.591	0.062	0.062	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.868	0.925	5.134	-0.372	-0.372	0.000	0.000	0.000	0.000
35	A	51	ALA	0	0.091	0.059	6.221	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	52	GLY	0	0.001	0.001	3.828	0.177	0.492	0.002	-0.083	-0.233	0.000
37	A	53	THR	0	-0.060	-0.037	2.330	-3.286	-3.348	4.301	-1.569	-2.670	-0.015
38	A	54	GLU	-1	-0.792	-0.860	2.647	-7.491	-4.960	1.463	-1.240	-2.755	-0.020
39	A	55	MET	0	-0.024	-0.011	4.418	0.333	0.356	0.000	-0.006	-0.016	0.000
40	A	56	GLY	0	0.031	0.029	7.799	0.037	0.037	0.000	0.000	0.000	0.000
41	A	57	PRO	0	-0.030	-0.023	9.883	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	58	PHE	0	0.060	0.013	11.923	0.057	0.057	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.070	-0.030	14.520	0.022	0.022	0.000	0.000	0.000	0.000
44	A	60	GLY	0	0.044	0.005	17.745	0.008	0.008	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.762	0.866	21.345	0.171	0.171	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.009	0.009	22.287	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	63	ILE	0	-0.051	-0.024	24.466	0.019	0.019	0.000	0.000	0.000	0.000
48	A	64	ALA	0	0.006	-0.002	26.198	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	65	PRO	0	0.004	0.013	26.800	0.007	0.007	0.000	0.000	0.000	0.000
50	A	76	LEU	0	0.021	0.036	18.576	0.007	0.007	0.000	0.000	0.000	0.000
51	A	77	MET	0	-0.083	-0.040	21.493	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	78	TRP	0	0.033	0.024	16.782	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	79	GLU	-1	-0.822	-0.890	19.416	-0.256	-0.256	0.000	0.000	0.000	0.000
54	A	80	VAL	0	-0.045	-0.017	17.469	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	81	PHE	0	0.015	-0.007	17.636	0.038	0.038	0.000	0.000	0.000	0.000
56	A	82	ASN	0	-0.027	-0.018	19.589	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	83	GLU	-1	-0.937	-0.979	20.050	-0.212	-0.212	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.858	-0.898	21.117	-0.187	-0.187	0.000	0.000	0.000	0.000
59	A	85	GLY	0	0.010	0.011	21.467	0.009	0.009	0.000	0.000	0.000	0.000
60	A	86	THR	0	-0.059	-0.041	22.527	0.002	0.002	0.000	0.000	0.000	0.000
61	A	87	VAL	0	0.006	-0.003	23.069	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	88	ARG	1	0.849	0.928	22.035	0.235	0.235	0.000	0.000	0.000	0.000
63	A	89	TYR	0	-0.028	-0.041	19.800	0.024	0.024	0.000	0.000	0.000	0.000
64	A	90	PHE	0	0.034	0.029	22.087	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.054	-0.011	17.424	0.013	0.013	0.000	0.000	0.000	0.000
66	A	92	ASP	-1	-0.701	-0.844	20.805	-0.201	-0.201	0.000	0.000	0.000	0.000
67	A	93	ALA	0	0.011	0.034	20.336	0.009	0.009	0.000	0.000	0.000	0.000
68	A	94	SER	0	0.062	-0.039	22.412	0.022	0.022	0.000	0.000	0.000	0.000
69	A	95	GLN	0	-0.078	-0.038	25.371	0.001	0.001	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.815	-0.889	24.507	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	97	ASP	-1	-0.761	-0.898	22.284	-0.229	-0.229	0.000	0.000	0.000	0.000
72	A	98	HIS	0	-0.107	-0.033	22.408	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.751	0.869	19.544	0.194	0.194	0.000	0.000	0.000	0.000
74	A	100	SER	0	0.003	-0.023	15.889	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	101	TRP	0	0.045	0.011	10.965	0.016	0.016	0.000	0.000	0.000	0.000
76	A	102	MET	0	-0.019	0.001	11.537	0.001	0.001	0.000	0.000	0.000	0.000
77	A	103	THR	0	-0.062	-0.037	15.726	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	104	TYR	0	-0.025	-0.018	18.533	0.031	0.031	0.000	0.000	0.000	0.000
79	A	105	ILE	0	-0.083	-0.030	13.061	0.017	0.017	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.903	0.974	17.397	0.192	0.192	0.000	0.000	0.000	0.000
81	A	107	CYS	0	0.017	0.000	18.255	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	108	ALA	0	-0.014	0.014	18.066	0.026	0.026	0.000	0.000	0.000	0.000
83	A	109	ARG	1	0.810	0.852	20.077	0.138	0.138	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.067	-0.036	22.060	0.009	0.009	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.874	-0.951	18.351	-0.228	-0.228	0.000	0.000	0.000	0.000
86	A	112	GLN	0	-0.057	-0.029	18.956	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	113	GLU	-1	-0.759	-0.835	19.849	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	114	GLN	0	-0.047	-0.028	14.445	0.026	0.026	0.000	0.000	0.000	0.000
89	A	115	ASN	0	0.023	0.011	12.954	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.066	-0.031	9.195	-0.107	-0.107	0.000	0.000	0.000	0.000
91	A	117	GLU	-1	-0.873	-0.950	9.788	-0.664	-0.664	0.000	0.000	0.000	0.000
92	A	118	VAL	0	-0.010	-0.006	10.147	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	119	VAL	0	-0.032	-0.011	6.847	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	120	GLN	0	0.018	0.001	10.359	0.012	0.012	0.000	0.000	0.000	0.000
95	A	121	ILE	0	-0.015	-0.004	6.546	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.005	0.001	11.072	0.062	0.062	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.031	-0.018	14.315	0.005	0.005	0.000	0.000	0.000	0.000
98	A	124	SER	0	-0.015	-0.003	12.618	0.037	0.037	0.000	0.000	0.000	0.000
99	A	125	ILE	0	0.030	0.027	12.472	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	126	PHE	0	-0.012	-0.013	7.327	0.021	0.021	0.000	0.000	0.000	0.000
101	A	127	TYR	0	0.039	0.032	9.060	0.075	0.075	0.000	0.000	0.000	0.000
102	A	128	LYS	1	0.830	0.885	2.950	3.448	3.976	0.066	-0.142	-0.452	0.001
103	A	129	ALA	0	-0.004	0.007	6.120	0.263	0.263	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.020	0.032	7.314	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.877	-0.951	9.902	-0.258	-0.258	0.000	0.000	0.000	0.000
106	A	132	MET	0	-0.113	-0.067	9.351	0.005	0.005	0.000	0.000	0.000	0.000
107	A	133	ILE	0	0.054	0.025	10.249	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.012	0.003	12.558	0.045	0.045	0.000	0.000	0.000	0.000
109	A	135	PRO	0	-0.008	0.015	15.603	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	136	ASP	-1	-0.849	-0.910	17.061	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	137	GLN	0	-0.045	-0.023	16.316	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.730	-0.809	16.707	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	139	LEU	0	-0.046	-0.026	11.404	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.019	-0.005	15.171	0.010	0.010	0.000	0.000	0.000	0.000
115	A	141	VAL	0	-0.002	-0.004	13.146	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	142	TRP	0	0.034	0.007	14.857	0.057	0.057	0.000	0.000	0.000	0.000
117	A	143	TYR	0	-0.040	-0.045	14.768	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.123	0.082	13.864	0.011	0.011	0.000	0.000	0.000	0.000
119	A	145	ASN	0	-0.116	-0.058	12.907	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:VAL)