FMO DATABASE

FMODB ID: K94R3

Calculation Name: 1XEB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XEB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I717

Base Structure: X-ray

Registration Date: 2023-09-20

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1459089.930002
FMO2-HF: Nuclear repulsion	1399733.460876
FMO2-HF: Total energy	-59356.469126
FMO2-MP2: Total energy	-59530.221864

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-2.499	-0.161	-0.026	-1.184	-1.128	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / 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

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	4	ASP	-1	-0.870	-0.918	3.822	-3.671	-1.567	-0.028	-1.095	-0.982	0.001
4	A	5	TRP	0	-0.018	-0.033	5.506	0.356	0.356	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.006	-0.004	9.160	0.037	0.037	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.026	-0.010	12.901	0.079	0.079	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.827	0.916	16.045	0.355	0.355	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.083	0.041	19.160	0.012	0.012	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.030	-0.039	22.758	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.028	-0.008	24.368	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.888	-0.932	22.287	-0.200	-0.200	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.076	-0.034	19.943	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.047	-0.056	19.945	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.019	-0.016	22.286	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.942	0.968	19.098	0.313	0.313	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.725	-0.815	16.930	-0.399	-0.399	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.044	0.033	19.113	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.020	0.011	21.480	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.011	0.001	16.802	0.016	0.016	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.000	-0.007	18.190	0.018	0.018	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.005	0.000	19.139	0.035	0.035	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.050	-0.010	19.118	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.003	0.008	14.691	0.024	0.024	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.733	0.822	18.728	0.123	0.123	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.006	-0.008	21.197	0.023	0.023	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.938	-0.962	17.582	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.031	-0.018	17.912	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.007	-0.011	20.893	0.013	0.013	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.004	0.013	24.324	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.012	-0.013	24.385	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.814	-0.864	19.761	0.088	0.088	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.050	-0.038	22.133	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.834	0.926	26.219	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	35	CYS	0	0.006	0.022	28.723	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.026	-0.007	29.897	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.024	-0.052	26.238	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.017	-0.013	31.022	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.697	-0.800	25.125	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.010	-0.001	27.701	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.757	-0.859	28.793	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.009	0.011	30.619	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.039	-0.020	28.587	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.772	-0.851	24.856	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.014	-0.007	26.098	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.002	0.006	28.555	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.031	-0.016	29.095	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.815	-0.890	26.873	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.056	-0.021	23.970	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.037	-0.041	20.116	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.023	0.000	18.783	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.033	-0.005	12.690	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.028	-0.017	13.064	0.029	0.029	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.019	0.019	7.762	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.017	-0.027	8.684	0.232	0.232	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.896	0.920	3.488	1.193	1.427	0.002	-0.089	-0.146	0.000
56	A	57	ASP	-1	-0.828	-0.892	6.484	-1.461	-1.461	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.006	0.001	8.638	0.269	0.269	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.002	0.005	10.350	0.192	0.192	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.019	0.006	10.292	-0.226	-0.226	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.003	-0.006	6.749	0.165	0.165	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.010	-0.002	10.478	0.219	0.219	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.006	-0.032	12.120	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.003	0.013	15.087	0.068	0.068	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.774	0.862	17.628	0.024	0.024	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.011	-0.003	18.844	0.024	0.024	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.012	-0.004	22.431	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.760	-0.891	26.230	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.069	0.022	27.948	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.029	0.001	30.715	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.893	0.946	31.630	0.056	0.056	0.000	0.000	0.000	0.000
71	A	72	HIS	1	0.848	0.922	29.886	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.905	-0.953	33.049	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.005	0.016	33.623	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.023	0.018	30.151	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.014	0.021	24.066	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.029	-0.012	26.429	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.005	0.014	19.997	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.009	-0.010	22.185	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.766	0.860	21.185	0.025	0.025	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.004	0.003	17.100	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.027	0.015	16.535	0.015	0.015	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.015	-0.003	12.261	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.067	0.022	12.065	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.022	-0.003	13.039	0.080	0.080	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.004	0.005	12.484	0.052	0.052	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.041	-0.012	8.285	0.048	0.048	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.755	0.842	9.915	0.052	0.052	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.008	-0.003	12.275	0.016	0.016	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.004	-0.002	7.700	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.006	0.007	8.636	0.294	0.294	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.028	0.009	7.767	0.024	0.024	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.015	0.014	9.998	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.049	0.033	12.581	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.029	0.024	6.273	0.109	0.109	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.008	-0.001	10.643	-0.141	-0.141	0.000	0.000	0.000	0.000
96	A	97	MET	0	0.000	0.003	12.966	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.838	-0.905	11.040	0.307	0.307	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.838	0.904	7.782	-0.105	-0.105	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.013	-0.002	13.875	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.023	-0.020	17.007	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.000	0.014	14.454	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.016	-0.012	17.043	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.001	-0.004	18.747	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.961	-0.961	21.325	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.928	0.961	17.292	0.138	0.138	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.094	-0.045	21.174	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	TRP	0	-0.007	-0.029	23.302	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.039	0.033	25.834	0.009	0.009	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.928	-0.964	27.170	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.053	-0.011	28.006	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.055	-0.022	27.445	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.029	0.010	23.022	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.015	-0.011	26.432	0.011	0.011	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.000	0.006	22.631	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.001	0.010	26.380	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.003	-0.001	25.666	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.047	0.019	25.082	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.007	-0.033	27.478	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.028	0.018	24.611	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.035	0.014	21.812	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.042	-0.018	24.974	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.010	-0.017	26.618	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.089	-0.062	16.383	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.115	0.040	20.332	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.058	0.055	23.760	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.884	0.940	22.794	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.045	-0.033	16.350	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.001	-0.004	22.479	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.043	-0.024	22.107	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.020	0.000	27.149	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.002	-0.002	30.789	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.036	-0.032	32.337	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.024	-0.001	34.328	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.889	-0.930	36.243	0.041	0.041	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.035	-0.025	34.290	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.048	-0.038	31.182	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.006	-0.015	34.525	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.814	-0.910	29.292	0.025	0.025	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.847	-0.909	31.101	0.024	0.024	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.902	-0.959	33.089	0.031	0.031	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.043	-0.019	28.668	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.006	0.017	32.115	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	HIS	1	0.821	0.917	27.740	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.032	0.012	30.176	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.033	0.037	30.030	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.046	-0.023	27.709	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.918	0.945	28.478	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.920	0.967	22.730	-0.069	-0.069	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.021	0.014	27.665	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)