FMO DATABASE

FMODB ID: 5JQ7Z

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	OptAll
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	-1581608.503266
FMO2-HF: Nuclear repulsion	1516204.632315
FMO2-HF: Total energy	-65403.870951
FMO2-MP2: Total energy	-65591.89945

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.
-1.951	1.745	4.397	-2.355	-5.738	-0.013

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 : -0.007

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	0.022	0.010	2.544	-2.943	-0.258	0.937	-1.282	-2.340	-0.006
4	A	35	LYS	1	0.916	0.932	2.021	0.745	1.190	3.457	-0.883	-3.019	-0.007
5	A	36	THR	0	-0.043	-0.003	3.680	1.353	1.919	0.003	-0.190	-0.379	0.000
6	A	37	ILE	0	0.018	0.005	5.870	0.701	0.701	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.820	-0.880	5.206	-1.224	-1.224	0.000	0.000	0.000	0.000
8	A	39	THR	0	0.034	0.006	6.958	0.287	0.287	0.000	0.000	0.000	0.000
9	A	40	HIS	0	-0.005	-0.009	9.442	0.195	0.195	0.000	0.000	0.000	0.000
10	A	41	THR	0	-0.036	-0.014	11.012	0.182	0.182	0.000	0.000	0.000	0.000
11	A	42	ASP	-1	-0.855	-0.920	12.408	-0.665	-0.665	0.000	0.000	0.000	0.000
12	A	43	ASN	0	-0.086	-0.062	12.480	0.150	0.150	0.000	0.000	0.000	0.000
13	A	44	ILE	0	-0.023	0.000	14.889	0.077	0.077	0.000	0.000	0.000	0.000
14	A	45	GLU	-1	-0.799	-0.893	17.045	-0.313	-0.313	0.000	0.000	0.000	0.000
15	A	46	THR	0	-0.106	-0.063	17.922	0.035	0.035	0.000	0.000	0.000	0.000
16	A	47	ASN	0	-0.089	-0.059	18.778	0.053	0.053	0.000	0.000	0.000	0.000
17	A	48	MET	0	-0.038	0.007	21.344	0.018	0.018	0.000	0.000	0.000	0.000
18	A	49	ASP	-1	-0.797	-0.898	23.881	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	50	GLU	-1	-0.832	-0.883	27.455	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	51	ASN	0	-0.101	-0.059	30.946	0.008	0.008	0.000	0.000	0.000	0.000
21	A	52	LEU	0	0.047	0.036	34.046	0.008	0.008	0.000	0.000	0.000	0.000
22	A	53	ARG	1	0.877	0.926	36.132	0.076	0.076	0.000	0.000	0.000	0.000
23	A	54	ILE	0	0.023	0.008	39.111	0.001	0.001	0.000	0.000	0.000	0.000
24	A	55	PRO	0	-0.051	-0.015	42.151	0.002	0.002	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.009	-0.008	45.807	0.000	0.000	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.050	-0.025	48.279	0.003	0.003	0.000	0.000	0.000	0.000
27	A	58	ALA	0	0.008	0.014	52.028	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	59	GLU	-1	-0.827	-0.909	53.686	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	60	VAL	0	-0.007	-0.004	56.132	0.000	0.000	0.000	0.000	0.000	0.000
30	A	61	GLY	0	-0.023	-0.007	59.383	0.001	0.001	0.000	0.000	0.000	0.000
31	A	62	SER	0	-0.015	-0.021	55.951	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	GLY	0	0.060	0.021	55.677	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	64	TYR	0	-0.036	-0.021	50.883	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	65	PHE	0	-0.035	-0.040	48.189	0.002	0.002	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.815	0.913	48.539	0.046	0.046	0.000	0.000	0.000	0.000
36	A	67	MET	0	0.042	0.022	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.011	-0.001	46.760	0.002	0.002	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.772	-0.864	44.639	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.037	-0.019	41.164	0.003	0.003	0.000	0.000	0.000	0.000
40	A	71	SER	0	0.006	0.002	38.380	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	72	PHE	0	-0.082	-0.040	36.074	0.005	0.005	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-0.853	-0.930	32.155	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.062	-0.047	30.642	0.001	0.001	0.000	0.000	0.000	0.000
44	A	75	ASP	-1	-0.933	-0.973	27.611	-0.122	-0.122	0.000	0.000	0.000	0.000
45	A	76	THR	0	-0.085	-0.027	25.688	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	77	LEU	0	-0.004	-0.025	25.907	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	78	GLY	0	0.034	0.045	28.376	0.001	0.001	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.812	0.893	28.876	0.092	0.092	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.013	0.000	32.249	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	81	LYS	1	0.760	0.869	34.868	0.080	0.080	0.000	0.000	0.000	0.000
51	A	82	ILE	0	-0.016	0.003	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.781	0.853	41.134	0.066	0.066	0.000	0.000	0.000	0.000
53	A	84	ASN	0	-0.015	-0.024	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	85	GLY	0	-0.022	-0.001	46.750	0.001	0.001	0.000	0.000	0.000	0.000
55	A	86	LYS	1	0.885	0.944	43.348	0.057	0.057	0.000	0.000	0.000	0.000
56	A	87	SER	0	0.031	0.009	44.759	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.740	-0.887	39.685	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.035	-0.012	39.489	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	90	GLN	0	0.033	0.013	40.337	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	91	MET	0	-0.038	0.014	38.240	0.002	0.002	0.000	0.000	0.000	0.000
61	A	92	LYS	1	0.865	0.922	33.570	0.086	0.086	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.967	-0.981	36.736	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	94	GLU	-1	-0.820	-0.880	37.585	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.821	-0.910	33.909	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	96	ALA	0	-0.029	-0.017	33.016	0.002	0.002	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.788	-0.868	27.363	-0.136	-0.136	0.000	0.000	0.000	0.000
67	A	98	LEU	0	0.000	0.003	30.195	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.015	-0.002	32.963	0.007	0.007	0.000	0.000	0.000	0.000
69	A	100	ILE	0	0.017	0.006	36.211	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	101	THR	0	-0.029	-0.040	39.090	0.004	0.004	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.003	0.001	42.601	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.023	-0.025	44.344	0.002	0.002	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.813	-0.894	47.140	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	105	GLY	0	-0.054	-0.035	49.459	0.002	0.002	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.756	0.870	50.539	0.053	0.053	0.000	0.000	0.000	0.000
76	A	107	ALA	0	0.027	0.018	47.165	0.000	0.000	0.000	0.000	0.000	0.000
77	A	108	LEU	0	-0.037	-0.012	47.290	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	109	GLU	-1	-0.942	-0.965	50.939	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	110	VAL	0	0.002	-0.009	54.093	0.000	0.000	0.000	0.000	0.000	0.000
80	A	111	THR	0	-0.012	0.004	56.814	0.002	0.002	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.007	0.003	58.220	0.001	0.001	0.000	0.000	0.000	0.000
82	A	113	GLY	0	0.000	0.003	60.301	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	GLN	0	-0.010	-0.017	60.799	0.000	0.000	0.000	0.000	0.000	0.000
84	A	115	ASN	0	0.004	0.005	58.790	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	116	LEU	0	0.057	0.036	57.970	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	THR	0	-0.014	-0.018	52.652	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	118	PHE	0	-0.078	-0.033	52.043	0.002	0.002	0.000	0.000	0.000	0.000
88	A	119	GLU	-1	-0.735	-0.832	48.369	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	120	GLY	0	-0.004	-0.017	46.216	0.003	0.003	0.000	0.000	0.000	0.000
90	A	121	THR	0	-0.017	-0.026	44.185	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	122	PHE	0	-0.002	0.014	37.673	0.004	0.004	0.000	0.000	0.000	0.000
92	A	123	LYS	1	0.737	0.843	39.717	0.069	0.069	0.000	0.000	0.000	0.000
93	A	124	VAL	0	-0.020	-0.023	34.263	0.003	0.003	0.000	0.000	0.000	0.000
94	A	125	TRP	0	-0.030	-0.009	32.586	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	126	ASN	0	-0.007	-0.045	27.263	0.000	0.000	0.000	0.000	0.000	0.000
96	A	127	ASN	0	-0.049	-0.021	29.633	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	128	THR	0	0.049	0.038	23.886	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	SER	0	-0.002	0.007	20.838	0.007	0.007	0.000	0.000	0.000	0.000
99	A	130	ARG	1	0.795	0.870	18.478	0.316	0.316	0.000	0.000	0.000	0.000
100	A	131	LYS	1	0.817	0.921	23.305	0.186	0.186	0.000	0.000	0.000	0.000
101	A	132	ILE	0	0.013	0.034	25.577	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	133	ASN	0	-0.042	-0.053	26.150	0.012	0.012	0.000	0.000	0.000	0.000
103	A	134	ILE	0	0.000	0.013	30.086	0.000	0.000	0.000	0.000	0.000	0.000
104	A	135	THR	0	0.008	-0.012	31.078	0.006	0.006	0.000	0.000	0.000	0.000
105	A	136	GLY	0	0.021	0.007	34.321	0.002	0.002	0.000	0.000	0.000	0.000
106	A	137	MET	0	-0.058	-0.011	37.409	0.001	0.001	0.000	0.000	0.000	0.000
107	A	138	GLN	0	0.011	0.009	40.522	0.000	0.000	0.000	0.000	0.000	0.000
108	A	139	MET	0	-0.017	0.014	43.022	0.001	0.001	0.000	0.000	0.000	0.000
109	A	140	VAL	0	0.014	0.015	44.412	0.001	0.001	0.000	0.000	0.000	0.000
110	A	141	PRO	0	-0.028	-0.024	47.189	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.882	0.943	48.229	0.055	0.055	0.000	0.000	0.000	0.000
112	A	143	ILE	0	-0.019	-0.003	50.554	0.002	0.002	0.000	0.000	0.000	0.000
113	A	144	ASN	0	0.016	0.005	53.134	0.000	0.000	0.000	0.000	0.000	0.000
114	A	145	PRO	0	0.057	0.004	56.063	0.000	0.000	0.000	0.000	0.000	0.000
115	A	146	SER	0	-0.029	-0.010	57.732	0.001	0.001	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.833	0.921	56.350	0.036	0.036	0.000	0.000	0.000	0.000
117	A	148	ALA	0	0.013	0.012	57.089	0.000	0.000	0.000	0.000	0.000	0.000
118	A	149	PHE	0	0.047	0.023	53.037	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	150	VAL	0	0.025	0.008	54.659	0.001	0.001	0.000	0.000	0.000	0.000
120	A	151	GLY	0	0.002	0.005	54.323	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	152	SER	0	-0.035	-0.002	55.455	0.001	0.001	0.000	0.000	0.000	0.000
122	A	153	SER	0	0.012	-0.003	53.696	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	154	ASN	0	-0.037	-0.038	48.564	0.001	0.001	0.000	0.000	0.000	0.000
124	A	155	THR	0	0.018	0.014	48.731	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	156	SER	0	0.002	-0.013	44.805	0.001	0.001	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.045	-0.014	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	158	PHE	0	0.033	-0.004	38.264	0.001	0.001	0.000	0.000	0.000	0.000
128	A	159	THR	0	-0.013	0.006	39.566	0.001	0.001	0.000	0.000	0.000	0.000
129	A	160	PRO	0	-0.040	-0.023	34.971	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	VAL	0	-0.009	0.009	34.796	0.003	0.003	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.041	-0.023	29.523	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	163	ILE	0	-0.043	-0.003	30.469	0.006	0.006	0.000	0.000	0.000	0.000
133	A	164	ASP	-1	-0.795	-0.904	27.351	-0.183	-0.183	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.892	-0.942	23.490	-0.192	-0.192	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.855	-0.902	27.599	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	167	GLU	-1	-0.880	-0.921	30.850	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	168	VAL	0	-0.030	-0.033	33.080	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.012	0.018	36.163	0.002	0.002	0.000	0.000	0.000	0.000
139	A	170	THR	0	-0.038	-0.031	37.126	0.002	0.002	0.000	0.000	0.000	0.000
140	A	171	PHE	0	0.027	0.008	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	172	VAL	0	0.046	0.017	39.758	0.004	0.004	0.000	0.000	0.000	0.000
142	A	173	CYS	0	-0.027	-0.008	42.274	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	174	GLY	0	0.066	0.026	44.379	0.004	0.004	0.000	0.000	0.000	0.000
144	A	175	THR	0	-0.020	0.007	47.185	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	176	THR	0	0.042	0.039	49.521	0.002	0.002	0.000	0.000	0.000	0.000
146	A	177	PHE	0	-0.004	-0.007	51.116	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	178	GLY	0	-0.011	-0.006	54.927	0.001	0.001	0.000	0.000	0.000	0.000
148	A	179	ALA	0	-0.034	-0.024	57.823	0.002	0.002	0.000	0.000	0.000	0.000
149	A	180	PRO	0	-0.036	-0.014	58.888	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	181	ILE	0	-0.016	0.014	55.417	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.024	-0.004	58.881	0.001	0.001	0.000	0.000	0.000	0.000
152	A	183	ALA	0	0.030	0.013	59.344	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	184	THR	0	-0.013	-0.007	60.411	0.000	0.000	0.000	0.000	0.000	0.000
154	A	185	ALA	0	-0.030	-0.013	61.165	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	GLY	0	0.048	0.026	57.340	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	187	GLY	0	0.000	0.002	56.133	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	188	ASN	0	0.001	-0.019	55.602	0.000	0.000	0.000	0.000	0.000	0.000
158	A	189	LEU	0	-0.023	0.006	52.524	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	PHE	0	0.012	-0.014	48.574	0.000	0.000	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.845	-0.890	44.455	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	192	MET	0	0.005	-0.007	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	TYR	0	0.019	0.004	38.992	0.000	0.000	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.004	-0.014	36.594	0.002	0.002	0.000	0.000	0.000	0.000
164	A	195	HIS	0	-0.027	0.011	30.532	0.004	0.004	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.030	-0.025	30.233	0.002	0.002	0.000	0.000	0.000	0.000
166	A	197	THR	0	-0.011	-0.028	25.943	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	198	TYR	0	0.051	0.008	23.286	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	SER	0	0.002	0.014	22.576	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	200	GLY	0	0.057	0.042	23.100	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	201	THR	0	-0.096	-0.052	25.206	-0.001	-0.001	0.000	0.000	0.000	0.000

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