FMO DATABASE

FMODB ID: 491NN

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:

Apendix: None

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1460516.781667
FMO2-HF: Nuclear repulsion	1401159.951001
FMO2-HF: Total energy	-59356.830667
FMO2-MP2: Total energy	-59530.522911

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.
-0.919	0.988	0.041	-0.835	-1.114	0

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 : -0.027 / q_NPA : -0.021

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	-0.874	-0.929	3.871	-2.363	-0.933	-0.018	-0.654	-0.759	0.001
4	A	5	TRP	0	-0.025	-0.024	5.794	0.228	0.228	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.011	-0.008	8.779	0.052	0.052	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.041	-0.015	12.512	0.076	0.076	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.815	0.900	15.799	0.349	0.349	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.074	0.032	19.099	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.053	-0.042	22.493	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.006	0.000	24.415	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.873	-0.932	21.754	-0.196	-0.196	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.092	-0.032	19.893	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.046	-0.054	20.027	0.016	0.016	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.027	-0.013	22.102	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.954	0.981	19.018	0.349	0.349	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.734	-0.819	16.934	-0.414	-0.414	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.038	0.020	19.006	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.011	0.006	21.051	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.020	0.012	16.510	0.012	0.012	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.008	-0.003	18.266	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.002	0.007	19.129	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.046	-0.005	18.619	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.016	0.011	14.766	0.025	0.025	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.717	0.809	18.761	0.167	0.167	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.004	-0.014	21.503	0.027	0.027	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.859	-0.921	17.370	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.020	-0.003	18.038	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.018	-0.013	20.949	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.002	0.012	24.459	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.038	-0.014	24.536	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.829	-0.883	19.994	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.054	-0.037	21.965	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.845	0.930	26.200	0.025	0.025	0.000	0.000	0.000	0.000
34	A	35	CYS	0	0.017	0.041	28.721	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.028	-0.015	30.176	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.042	-0.063	26.511	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.003	-0.003	31.239	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.686	-0.798	25.315	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.012	0.001	27.577	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.768	-0.851	28.921	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.007	0.005	30.618	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.027	-0.022	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.764	-0.846	25.012	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.016	-0.004	26.089	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.005	0.003	28.680	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.036	-0.019	29.425	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.816	-0.891	27.217	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.060	-0.025	24.460	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.010	-0.020	20.300	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.027	0.005	18.913	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.033	-0.006	12.915	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.015	-0.012	13.087	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.012	0.019	7.856	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.004	-0.013	8.545	0.167	0.167	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.893	0.918	2.723	1.831	2.308	0.059	-0.181	-0.355	-0.001
56	A	57	ASP	-1	-0.845	-0.900	6.271	-1.409	-1.409	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.005	0.012	8.462	0.299	0.299	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.003	0.002	10.266	0.203	0.203	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.019	0.004	10.100	-0.285	-0.285	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.020	-0.018	6.935	0.123	0.123	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.011	-0.015	10.763	0.226	0.226	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.004	-0.027	12.310	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.022	0.002	15.197	0.069	0.069	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.787	0.862	18.076	0.056	0.056	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.023	-0.005	18.750	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.001	0.008	22.640	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.741	-0.871	26.382	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.047	0.017	28.176	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.045	-0.019	30.849	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.885	0.938	31.867	0.057	0.057	0.000	0.000	0.000	0.000
71	A	72	HIS	1	0.834	0.914	30.223	0.031	0.031	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.846	-0.914	33.106	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.012	0.022	34.248	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.014	-0.010	30.547	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.044	0.037	24.337	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.042	-0.021	26.592	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.001	0.009	20.469	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.005	-0.009	22.401	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.757	0.853	21.484	0.061	0.061	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.008	0.005	17.230	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.017	0.018	16.562	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.020	-0.003	12.282	0.010	0.010	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.020	0.007	12.910	0.032	0.032	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.028	0.001	13.415	0.038	0.038	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.026	-0.010	12.835	0.058	0.058	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.022	-0.006	8.846	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.741	0.839	9.845	0.191	0.191	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.020	0.017	11.726	0.029	0.029	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.007	-0.001	7.473	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.014	-0.018	8.566	0.339	0.339	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.005	-0.001	7.787	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.028	0.017	10.131	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.039	0.042	12.525	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.033	0.024	6.135	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.002	0.001	11.158	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	97	MET	0	-0.004	0.008	13.550	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.822	-0.897	11.366	0.558	0.558	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.822	0.887	7.069	-0.515	-0.515	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.003	0.008	14.270	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.029	-0.018	17.487	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.003	0.012	14.228	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.012	-0.012	17.182	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.001	-0.008	18.880	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.952	-0.975	21.623	0.062	0.062	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.917	0.944	16.990	0.089	0.089	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.090	-0.034	21.275	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	108	TRP	0	-0.010	-0.026	23.597	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.048	0.034	25.781	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.931	-0.966	27.379	0.019	0.019	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.068	-0.015	28.493	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.057	-0.019	27.969	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.032	0.013	23.382	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.009	-0.013	26.811	0.010	0.010	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.012	-0.003	23.112	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.013	-0.012	26.869	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.008	0.009	25.957	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.057	0.025	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.013	-0.019	27.873	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.001	0.007	25.088	0.013	0.013	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.000	-0.004	22.314	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.063	0.023	24.910	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.018	-0.005	26.824	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.086	-0.050	16.210	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.095	0.026	20.599	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.036	0.034	23.677	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.857	0.921	22.582	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.008	-0.010	16.463	0.018	0.018	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.007	-0.002	22.671	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.033	-0.026	22.523	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.002	-0.011	27.453	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.003	0.005	31.052	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.035	-0.026	32.871	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.033	-0.022	34.805	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.839	-0.903	36.612	0.033	0.033	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.052	-0.024	34.764	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.050	-0.048	31.310	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.015	-0.009	34.632	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.828	-0.898	29.504	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.827	-0.925	31.281	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.913	-0.955	33.299	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.003	0.015	28.678	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.017	0.019	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	HIS	1	0.784	0.873	28.232	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.011	0.012	30.495	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.047	0.044	30.321	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.064	-0.037	28.003	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.917	0.943	28.612	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.897	0.973	22.968	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.031	0.014	27.798	-0.010	-0.010	0.000	0.000	0.000	0.000

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