FMO DATABASE

FMODB ID: 4JK2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1583150.859708
FMO2-HF: Nuclear repulsion	1517747.443619
FMO2-HF: Total energy	-65403.41609
FMO2-MP2: Total energy	-65591.477157

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.
-1.938	1.362	4.286	-1.806	-5.78	-0.014

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 : -0.016 / q_NPA : -0.016

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	0.008	0.000	2.127	-2.646	-0.647	3.091	-1.746	-3.344	-0.010
4	A	35	LYS	1	1.051	1.023	2.303	0.465	1.227	1.194	0.117	-2.072	-0.004
5	A	36	THR	0	-0.055	-0.008	3.623	1.337	1.876	0.001	-0.177	-0.364	0.000
6	A	37	ILE	0	0.005	-0.003	5.892	0.770	0.770	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.893	-0.942	5.649	-1.205	-1.205	0.000	0.000	0.000	0.000
8	A	39	THR	0	0.011	0.000	7.258	0.262	0.262	0.000	0.000	0.000	0.000
9	A	40	HIS	0	-0.033	-0.025	9.638	0.175	0.175	0.000	0.000	0.000	0.000
10	A	41	THR	0	-0.032	-0.019	11.082	0.180	0.180	0.000	0.000	0.000	0.000
11	A	42	ASP	-1	-0.850	-0.914	12.545	-0.647	-0.647	0.000	0.000	0.000	0.000
12	A	43	ASN	0	-0.053	-0.045	12.702	0.132	0.132	0.000	0.000	0.000	0.000
13	A	44	ILE	0	-0.045	-0.017	14.911	0.072	0.072	0.000	0.000	0.000	0.000
14	A	45	GLU	-1	-0.802	-0.891	17.208	-0.317	-0.317	0.000	0.000	0.000	0.000
15	A	46	THR	0	-0.105	-0.064	17.591	0.042	0.042	0.000	0.000	0.000	0.000
16	A	47	ASN	0	-0.070	-0.042	18.746	0.045	0.045	0.000	0.000	0.000	0.000
17	A	48	MET	0	-0.043	0.007	21.791	0.020	0.020	0.000	0.000	0.000	0.000
18	A	49	ASP	-1	-0.818	-0.920	24.049	-0.193	-0.193	0.000	0.000	0.000	0.000
19	A	50	GLU	-1	-0.843	-0.909	27.609	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	51	ASN	0	-0.076	-0.018	30.953	0.009	0.009	0.000	0.000	0.000	0.000
21	A	52	LEU	0	0.046	0.027	33.596	0.006	0.006	0.000	0.000	0.000	0.000
22	A	53	ARG	1	0.844	0.918	36.356	0.079	0.079	0.000	0.000	0.000	0.000
23	A	54	ILE	0	0.020	0.001	39.146	0.002	0.002	0.000	0.000	0.000	0.000
24	A	55	PRO	0	-0.035	-0.002	42.298	0.002	0.002	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.004	-0.009	45.873	0.000	0.000	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.041	-0.023	48.308	0.003	0.003	0.000	0.000	0.000	0.000
27	A	58	ALA	0	-0.010	0.016	52.057	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	59	GLU	-1	-0.871	-0.944	53.696	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	60	VAL	0	0.019	-0.001	56.319	0.000	0.000	0.000	0.000	0.000	0.000
30	A	61	GLY	0	-0.034	-0.016	59.489	0.001	0.001	0.000	0.000	0.000	0.000
31	A	62	SER	0	-0.002	-0.013	56.017	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	GLY	0	0.032	0.007	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	64	TYR	0	0.004	0.014	50.663	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	65	PHE	0	-0.015	-0.021	48.302	0.002	0.002	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.835	0.909	49.173	0.049	0.049	0.000	0.000	0.000	0.000
36	A	67	MET	0	0.047	0.028	43.187	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.014	-0.008	46.915	0.003	0.003	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.774	-0.861	44.706	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.049	-0.027	41.022	0.003	0.003	0.000	0.000	0.000	0.000
40	A	71	SER	0	-0.002	-0.006	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	72	PHE	0	-0.074	-0.033	35.608	0.005	0.005	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-0.862	-0.935	32.244	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.080	-0.052	30.708	0.000	0.000	0.000	0.000	0.000	0.000
44	A	75	ASP	-1	-0.916	-0.968	27.736	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	76	THR	0	-0.086	-0.036	25.452	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	77	LEU	0	-0.003	-0.024	25.950	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	78	GLY	0	0.034	0.046	28.422	0.000	0.000	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.831	0.915	29.176	0.103	0.103	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.014	0.004	32.425	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	81	LYS	1	0.785	0.872	34.913	0.086	0.086	0.000	0.000	0.000	0.000
51	A	82	ILE	0	-0.019	0.007	38.327	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.821	0.871	41.196	0.071	0.071	0.000	0.000	0.000	0.000
53	A	84	ASN	0	-0.033	-0.048	43.457	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	85	GLY	0	-0.031	-0.021	46.717	0.001	0.001	0.000	0.000	0.000	0.000
55	A	86	LYS	1	0.928	0.999	43.237	0.059	0.059	0.000	0.000	0.000	0.000
56	A	87	SER	0	0.035	0.011	44.769	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.749	-0.898	40.145	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.038	-0.018	39.973	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	90	GLN	0	0.032	0.013	40.621	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	91	MET	0	-0.016	0.028	38.240	0.001	0.001	0.000	0.000	0.000	0.000
61	A	92	LYS	1	0.853	0.908	33.518	0.090	0.090	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.959	-0.974	36.487	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	94	GLU	-1	-0.881	-0.918	37.488	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.841	-0.914	33.569	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	96	ALA	0	-0.036	-0.022	33.124	0.002	0.002	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.784	-0.864	27.829	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	98	LEU	0	0.005	0.004	30.071	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.029	-0.004	33.034	0.007	0.007	0.000	0.000	0.000	0.000
69	A	100	ILE	0	0.018	0.006	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	101	THR	0	-0.035	-0.042	39.165	0.004	0.004	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.008	0.005	42.570	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.024	-0.028	44.107	0.002	0.002	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.858	-0.912	46.914	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	105	GLY	0	-0.015	-0.021	49.379	0.002	0.002	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.746	0.870	50.444	0.054	0.054	0.000	0.000	0.000	0.000
76	A	107	ALA	0	0.008	0.010	47.078	0.001	0.001	0.000	0.000	0.000	0.000
77	A	108	LEU	0	-0.021	-0.011	47.570	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	109	GLU	-1	-0.958	-0.966	50.930	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	110	VAL	0	0.009	-0.009	53.937	0.000	0.000	0.000	0.000	0.000	0.000
80	A	111	THR	0	-0.015	0.009	56.759	0.002	0.002	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.024	-0.003	58.146	0.000	0.000	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.006	0.002	60.169	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	GLN	0	-0.012	-0.016	60.812	0.000	0.000	0.000	0.000	0.000	0.000
84	A	115	ASN	0	-0.007	0.013	58.753	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	116	LEU	0	0.059	0.039	57.674	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	THR	0	0.004	-0.009	52.343	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	118	PHE	0	-0.087	-0.035	52.004	0.002	0.002	0.000	0.000	0.000	0.000
88	A	119	GLU	-1	-0.737	-0.847	48.293	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	120	GLY	0	-0.008	-0.020	46.190	0.002	0.002	0.000	0.000	0.000	0.000
90	A	121	THR	0	-0.026	-0.027	43.893	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	122	PHE	0	0.010	0.020	37.794	0.004	0.004	0.000	0.000	0.000	0.000
92	A	123	LYS	1	0.741	0.847	39.659	0.071	0.071	0.000	0.000	0.000	0.000
93	A	124	VAL	0	-0.013	-0.030	34.224	0.003	0.003	0.000	0.000	0.000	0.000
94	A	125	TRP	0	-0.051	-0.005	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	126	ASN	0	0.002	-0.024	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	127	ASN	0	-0.059	-0.018	30.075	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	128	THR	0	0.022	0.000	24.298	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	129	SER	0	-0.014	-0.001	21.032	0.009	0.009	0.000	0.000	0.000	0.000
99	A	130	ARG	1	0.820	0.906	18.281	0.333	0.333	0.000	0.000	0.000	0.000
100	A	131	LYS	1	0.821	0.914	23.482	0.189	0.189	0.000	0.000	0.000	0.000
101	A	132	ILE	0	0.015	0.019	25.471	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	133	ASN	0	-0.060	-0.052	26.432	0.017	0.017	0.000	0.000	0.000	0.000
103	A	134	ILE	0	0.017	0.029	30.228	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	THR	0	0.003	-0.022	31.498	0.005	0.005	0.000	0.000	0.000	0.000
105	A	136	GLY	0	0.030	0.013	34.486	0.002	0.002	0.000	0.000	0.000	0.000
106	A	137	MET	0	-0.037	-0.003	37.205	0.001	0.001	0.000	0.000	0.000	0.000
107	A	138	GLN	0	0.012	0.018	40.279	0.000	0.000	0.000	0.000	0.000	0.000
108	A	139	MET	0	-0.011	0.015	42.787	0.001	0.001	0.000	0.000	0.000	0.000
109	A	140	VAL	0	0.013	0.020	44.195	0.003	0.003	0.000	0.000	0.000	0.000
110	A	141	PRO	0	-0.004	-0.007	47.086	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.965	0.994	49.914	0.053	0.053	0.000	0.000	0.000	0.000
112	A	143	ILE	0	-0.017	-0.001	50.446	0.002	0.002	0.000	0.000	0.000	0.000
113	A	144	ASN	0	0.002	-0.006	53.084	0.001	0.001	0.000	0.000	0.000	0.000
114	A	145	PRO	0	0.070	0.012	55.955	0.000	0.000	0.000	0.000	0.000	0.000
115	A	146	SER	0	-0.054	-0.018	57.626	0.001	0.001	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.846	0.916	56.289	0.038	0.038	0.000	0.000	0.000	0.000
117	A	148	ALA	0	0.020	0.022	57.260	0.000	0.000	0.000	0.000	0.000	0.000
118	A	149	PHE	0	0.027	0.007	52.893	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	150	VAL	0	0.022	0.014	54.871	0.001	0.001	0.000	0.000	0.000	0.000
120	A	151	GLY	0	0.028	0.011	54.151	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	152	SER	0	-0.032	0.005	55.502	0.001	0.001	0.000	0.000	0.000	0.000
122	A	153	SER	0	0.023	0.003	53.764	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	154	ASN	0	-0.028	-0.034	49.046	0.000	0.000	0.000	0.000	0.000	0.000
124	A	155	THR	0	0.007	0.004	48.532	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	156	SER	0	0.017	-0.009	44.866	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.053	-0.014	44.482	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	158	PHE	0	0.034	-0.005	38.170	0.001	0.001	0.000	0.000	0.000	0.000
128	A	159	THR	0	-0.031	-0.003	39.618	0.001	0.001	0.000	0.000	0.000	0.000
129	A	160	PRO	0	-0.035	-0.020	34.916	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	VAL	0	-0.002	0.011	35.077	0.003	0.003	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.048	-0.017	29.710	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	163	ILE	0	-0.042	-0.016	30.666	0.008	0.008	0.000	0.000	0.000	0.000
133	A	164	ASP	-1	-0.780	-0.871	27.492	-0.185	-0.185	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.896	-0.959	23.924	-0.194	-0.194	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.841	-0.901	28.019	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	167	GLU	-1	-0.899	-0.932	31.081	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	168	VAL	0	-0.027	-0.036	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.022	0.024	36.077	0.002	0.002	0.000	0.000	0.000	0.000
139	A	170	THR	0	-0.044	-0.036	36.933	0.003	0.003	0.000	0.000	0.000	0.000
140	A	171	PHE	0	0.028	0.007	37.717	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	172	VAL	0	0.041	0.014	39.790	0.004	0.004	0.000	0.000	0.000	0.000
142	A	173	CYS	0	-0.025	-0.009	42.250	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	174	GLY	0	0.074	0.033	44.336	0.004	0.004	0.000	0.000	0.000	0.000
144	A	175	THR	0	-0.034	0.002	47.110	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	176	THR	0	0.041	0.039	49.513	0.002	0.002	0.000	0.000	0.000	0.000
146	A	177	PHE	0	-0.020	-0.017	51.086	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	178	GLY	0	-0.025	-0.012	54.944	0.001	0.001	0.000	0.000	0.000	0.000
148	A	179	ALA	0	-0.042	-0.027	57.702	0.002	0.002	0.000	0.000	0.000	0.000
149	A	180	PRO	0	-0.019	-0.011	58.770	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	181	ILE	0	-0.022	0.011	55.435	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.012	-0.006	58.852	0.001	0.001	0.000	0.000	0.000	0.000
152	A	183	ALA	0	0.038	0.011	59.262	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	184	THR	0	-0.016	-0.013	60.346	0.000	0.000	0.000	0.000	0.000	0.000
154	A	185	ALA	0	-0.024	-0.007	60.869	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	GLY	0	0.033	0.021	57.188	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	187	GLY	0	0.002	0.000	55.972	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	188	ASN	0	-0.007	-0.017	55.445	0.000	0.000	0.000	0.000	0.000	0.000
158	A	189	LEU	0	-0.037	-0.002	52.233	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	PHE	0	0.015	-0.006	48.589	0.001	0.001	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.860	-0.903	44.297	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	192	MET	0	-0.013	-0.036	42.170	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	TYR	0	0.015	0.003	38.864	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.008	-0.019	36.556	0.001	0.001	0.000	0.000	0.000	0.000
164	A	195	HIS	0	-0.041	-0.008	30.318	0.002	0.002	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.029	-0.026	29.874	0.002	0.002	0.000	0.000	0.000	0.000
166	A	197	THR	0	-0.009	-0.018	25.917	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	198	TYR	0	0.080	0.037	23.049	0.006	0.006	0.000	0.000	0.000	0.000
168	A	199	SER	0	0.010	0.015	22.911	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	200	GLY	0	0.031	0.027	23.694	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	201	THR	0	-0.073	-0.038	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000

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