FMO DATABASE

FMODB ID: KGZY3

Calculation Name: 2ED6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ED6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ICB7

Base Structure: X-ray

Registration Date: 2023-09-23

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1582857.500505
FMO2-HF: Nuclear repulsion	1517454.957098
FMO2-HF: Total energy	-65402.543407
FMO2-MP2: Total energy	-65590.685423

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:32:THR)

Summations of interaction energy for fragment #1(A:32:THR)

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.
2.687	-2.37	16.836	-3.968	-7.812	-0.027

Interaction energy analysis for fragmet #1(A:32:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.018

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	34	THR	0	0.020	0.001	2.173	-0.710	-1.639	7.538	-2.447	-4.162	-0.007
4	A	35	LYS	1	1.053	1.006	1.527	2.471	-2.206	9.289	-1.418	-3.195	-0.020
5	A	36	THR	0	-0.039	0.008	3.596	0.941	1.490	0.009	-0.103	-0.455	0.000
6	A	37	ILE	0	-0.002	-0.008	5.275	0.856	0.856	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.903	-0.953	5.725	-0.316	-0.316	0.000	0.000	0.000	0.000
8	A	39	THR	0	0.017	0.011	7.474	0.265	0.265	0.000	0.000	0.000	0.000
9	A	40	HIS	0	-0.038	-0.029	9.312	0.203	0.203	0.000	0.000	0.000	0.000
10	A	41	THR	0	-0.027	-0.008	10.614	0.212	0.212	0.000	0.000	0.000	0.000
11	A	42	ASP	-1	-0.845	-0.915	12.055	-0.588	-0.588	0.000	0.000	0.000	0.000
12	A	43	ASN	0	-0.034	-0.040	12.539	0.164	0.164	0.000	0.000	0.000	0.000
13	A	44	ILE	0	-0.049	-0.009	14.536	0.072	0.072	0.000	0.000	0.000	0.000
14	A	45	GLU	-1	-0.810	-0.896	16.594	-0.318	-0.318	0.000	0.000	0.000	0.000
15	A	46	THR	0	-0.099	-0.065	17.754	0.047	0.047	0.000	0.000	0.000	0.000
16	A	47	ASN	0	-0.061	-0.035	19.147	0.051	0.051	0.000	0.000	0.000	0.000
17	A	48	MET	0	-0.048	0.006	21.077	0.017	0.017	0.000	0.000	0.000	0.000
18	A	49	ASP	-1	-0.880	-0.941	23.481	-0.285	-0.285	0.000	0.000	0.000	0.000
19	A	50	GLU	-1	-0.874	-0.968	27.136	-0.204	-0.204	0.000	0.000	0.000	0.000
20	A	51	ASN	0	-0.045	-0.006	30.351	0.013	0.013	0.000	0.000	0.000	0.000
21	A	52	LEU	0	0.049	0.022	32.892	0.005	0.005	0.000	0.000	0.000	0.000
22	A	53	ARG	1	0.913	0.975	35.675	0.124	0.124	0.000	0.000	0.000	0.000
23	A	54	ILE	0	0.006	-0.007	38.619	0.003	0.003	0.000	0.000	0.000	0.000
24	A	55	PRO	0	-0.023	0.006	41.639	0.003	0.003	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.006	-0.007	45.019	0.003	0.003	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.050	-0.023	47.639	0.002	0.002	0.000	0.000	0.000	0.000
27	A	58	ALA	0	-0.020	0.010	51.385	0.001	0.001	0.000	0.000	0.000	0.000
28	A	59	GLU	-1	-0.907	-0.964	53.100	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	60	VAL	0	0.006	-0.001	55.669	0.001	0.001	0.000	0.000	0.000	0.000
30	A	61	GLY	0	-0.016	-0.009	58.905	0.002	0.002	0.000	0.000	0.000	0.000
31	A	62	SER	0	-0.010	-0.024	55.459	0.001	0.001	0.000	0.000	0.000	0.000
32	A	63	GLY	0	0.025	0.009	55.147	0.000	0.000	0.000	0.000	0.000	0.000
33	A	64	TYR	0	0.024	0.033	49.982	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	65	PHE	0	-0.013	-0.023	47.633	0.001	0.001	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.863	0.924	48.541	0.057	0.057	0.000	0.000	0.000	0.000
36	A	67	MET	0	0.056	0.034	42.598	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.017	-0.010	46.294	0.005	0.005	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.792	-0.877	44.145	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.042	-0.027	40.706	0.001	0.001	0.000	0.000	0.000	0.000
40	A	71	SER	0	-0.020	-0.021	37.640	0.000	0.000	0.000	0.000	0.000	0.000
41	A	72	PHE	0	-0.069	-0.027	34.661	0.005	0.005	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-0.851	-0.931	31.766	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.069	-0.011	29.986	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	75	ASP	-1	-0.901	-0.962	27.189	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	76	THR	0	-0.070	-0.028	24.942	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	77	LEU	0	-0.012	-0.033	25.347	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	78	GLY	0	0.038	0.050	27.815	0.007	0.007	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.926	0.962	28.651	0.124	0.124	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.020	0.016	31.928	0.004	0.004	0.000	0.000	0.000	0.000
50	A	81	LYS	1	0.865	0.925	34.361	0.095	0.095	0.000	0.000	0.000	0.000
51	A	82	ILE	0	-0.004	0.016	37.788	0.001	0.001	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.843	0.914	40.680	0.082	0.082	0.000	0.000	0.000	0.000
53	A	84	ASN	0	-0.023	-0.054	42.903	0.001	0.001	0.000	0.000	0.000	0.000
54	A	85	GLY	0	-0.036	-0.021	46.140	0.002	0.002	0.000	0.000	0.000	0.000
55	A	86	LYS	1	0.935	0.999	42.699	0.060	0.060	0.000	0.000	0.000	0.000
56	A	87	SER	0	0.036	0.012	44.197	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.788	-0.930	39.650	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.038	-0.023	39.450	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	90	GLN	0	0.024	0.008	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	91	MET	0	-0.047	0.016	37.681	0.001	0.001	0.000	0.000	0.000	0.000
61	A	92	LYS	1	0.868	0.938	33.054	0.053	0.053	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.974	-0.981	36.055	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	94	GLU	-1	-0.983	-0.988	36.852	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.952	-0.977	33.233	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	96	ALA	0	-0.059	-0.050	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.767	-0.850	27.466	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	98	LEU	0	0.005	0.001	29.432	0.002	0.002	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.027	0.003	32.458	0.004	0.004	0.000	0.000	0.000	0.000
69	A	100	ILE	0	0.010	0.005	35.952	0.000	0.000	0.000	0.000	0.000	0.000
70	A	101	THR	0	-0.048	-0.042	38.548	0.004	0.004	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.000	0.003	41.953	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.012	-0.020	43.611	0.004	0.004	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.859	-0.926	46.341	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	105	GLY	0	-0.022	-0.023	48.935	0.003	0.003	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.755	0.880	50.036	0.060	0.060	0.000	0.000	0.000	0.000
76	A	107	ALA	0	0.000	0.006	46.893	0.002	0.002	0.000	0.000	0.000	0.000
77	A	108	LEU	0	-0.024	-0.009	47.746	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	109	GLU	-1	-0.953	-0.966	50.760	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	110	VAL	0	0.001	-0.015	53.756	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	111	THR	0	-0.021	0.010	56.557	0.003	0.003	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.024	-0.005	57.902	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.010	-0.002	59.807	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	114	GLN	0	-0.016	-0.020	60.593	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	115	ASN	0	0.007	0.020	58.375	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	116	LEU	0	0.057	0.037	57.410	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	117	THR	0	0.044	0.037	52.140	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	PHE	0	-0.082	-0.024	51.588	0.003	0.003	0.000	0.000	0.000	0.000
88	A	119	GLU	-1	-0.735	-0.855	47.893	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	120	GLY	0	-0.012	-0.025	45.730	0.002	0.002	0.000	0.000	0.000	0.000
90	A	121	THR	0	-0.026	-0.026	43.353	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	122	PHE	0	-0.002	0.015	37.246	0.004	0.004	0.000	0.000	0.000	0.000
92	A	123	LYS	1	0.839	0.908	39.153	0.067	0.067	0.000	0.000	0.000	0.000
93	A	124	VAL	0	-0.012	-0.030	33.510	0.000	0.000	0.000	0.000	0.000	0.000
94	A	125	TRP	0	-0.047	-0.012	32.369	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	126	ASN	0	0.015	-0.018	26.853	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	127	ASN	0	-0.057	-0.018	29.532	0.007	0.007	0.000	0.000	0.000	0.000
97	A	128	THR	0	-0.001	0.003	23.866	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	129	SER	0	-0.030	-0.014	20.314	0.009	0.009	0.000	0.000	0.000	0.000
99	A	130	ARG	1	0.833	0.916	18.151	0.354	0.354	0.000	0.000	0.000	0.000
100	A	131	LYS	1	0.903	0.979	22.905	0.159	0.159	0.000	0.000	0.000	0.000
101	A	132	ILE	0	0.021	0.023	25.121	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	133	ASN	0	-0.056	-0.045	26.400	0.031	0.031	0.000	0.000	0.000	0.000
103	A	134	ILE	0	0.018	0.032	29.988	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	135	THR	0	0.018	-0.018	31.634	0.007	0.007	0.000	0.000	0.000	0.000
105	A	136	GLY	0	0.015	0.004	34.380	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	MET	0	-0.035	0.007	37.043	0.000	0.000	0.000	0.000	0.000	0.000
107	A	138	GLN	0	0.005	0.011	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	139	MET	0	-0.016	0.029	42.487	0.000	0.000	0.000	0.000	0.000	0.000
109	A	140	VAL	0	-0.010	0.009	43.669	0.003	0.003	0.000	0.000	0.000	0.000
110	A	141	PRO	0	0.010	0.001	46.619	0.002	0.002	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.970	0.995	49.482	0.080	0.080	0.000	0.000	0.000	0.000
112	A	143	ILE	0	-0.016	0.000	49.791	0.004	0.004	0.000	0.000	0.000	0.000
113	A	144	ASN	0	0.012	0.009	52.414	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	145	PRO	0	0.051	-0.004	55.305	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	146	SER	0	-0.078	-0.030	57.007	0.001	0.001	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.876	0.934	55.632	0.069	0.069	0.000	0.000	0.000	0.000
117	A	148	ALA	0	0.019	0.021	56.683	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	149	PHE	0	0.018	0.000	52.592	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	150	VAL	0	0.022	0.015	54.359	0.001	0.001	0.000	0.000	0.000	0.000
120	A	151	GLY	0	0.023	0.009	53.760	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	152	SER	0	-0.043	-0.003	55.269	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	153	SER	0	0.044	0.018	53.729	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	154	ASN	0	-0.017	-0.014	48.720	0.001	0.001	0.000	0.000	0.000	0.000
124	A	155	THR	0	0.005	0.003	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	156	SER	0	0.044	0.024	44.853	0.005	0.005	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.044	0.000	44.481	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	158	PHE	0	0.030	-0.007	38.023	0.000	0.000	0.000	0.000	0.000	0.000
128	A	159	THR	0	-0.024	0.001	39.575	0.001	0.001	0.000	0.000	0.000	0.000
129	A	160	PRO	0	-0.042	-0.023	34.968	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	VAL	0	0.009	0.017	34.682	0.007	0.007	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.049	-0.020	29.688	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	163	ILE	0	-0.042	-0.017	30.373	0.011	0.011	0.000	0.000	0.000	0.000
133	A	164	ASP	-1	-0.830	-0.913	27.755	-0.138	-0.138	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.925	-0.976	23.059	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.828	-0.912	27.431	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	167	GLU	-1	-0.923	-0.952	30.539	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	168	VAL	0	-0.011	-0.024	32.866	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.010	0.016	35.663	0.004	0.004	0.000	0.000	0.000	0.000
139	A	170	THR	0	-0.050	-0.040	36.534	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	PHE	0	0.029	0.010	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	172	VAL	0	0.044	0.014	39.479	0.002	0.002	0.000	0.000	0.000	0.000
142	A	173	CYS	0	-0.023	-0.009	42.025	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	174	GLY	0	0.066	0.023	44.087	0.005	0.005	0.000	0.000	0.000	0.000
144	A	175	THR	0	-0.057	-0.035	46.905	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	176	THR	0	0.007	-0.009	49.276	0.003	0.003	0.000	0.000	0.000	0.000
146	A	177	PHE	0	-0.027	-0.030	50.802	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	178	GLY	0	-0.015	-0.010	54.729	0.002	0.002	0.000	0.000	0.000	0.000
148	A	179	ALA	0	-0.062	-0.040	57.556	0.003	0.003	0.000	0.000	0.000	0.000
149	A	180	PRO	0	-0.023	-0.014	58.468	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	181	ILE	0	-0.005	0.021	54.865	0.000	0.000	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.007	-0.010	58.404	0.003	0.003	0.000	0.000	0.000	0.000
152	A	183	ALA	0	0.031	0.008	58.585	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	184	THR	0	-0.008	-0.011	59.669	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	185	ALA	0	-0.023	-0.005	60.221	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	186	GLY	0	0.027	0.014	56.526	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	187	GLY	0	0.003	0.000	55.293	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	188	ASN	0	0.023	0.009	54.882	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	189	LEU	0	-0.038	-0.006	51.546	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	PHE	0	0.014	-0.003	47.950	0.000	0.000	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.912	-0.948	43.559	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	192	MET	0	-0.024	-0.056	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	TYR	0	0.002	-0.010	38.302	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.011	-0.015	35.527	0.003	0.003	0.000	0.000	0.000	0.000
164	A	195	HIS	0	-0.027	-0.012	30.013	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.023	-0.022	29.222	0.008	0.008	0.000	0.000	0.000	0.000
166	A	197	THR	0	0.026	0.012	25.786	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	198	TYR	0	0.085	0.024	22.527	0.015	0.015	0.000	0.000	0.000	0.000
168	A	199	SER	0	-0.016	0.013	22.885	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	200	GLY	0	0.009	0.008	23.714	0.004	0.004	0.000	0.000	0.000	0.000
170	A	201	THR	0	-0.071	-0.038	25.115	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)