FMO DATABASE

FMODB ID: 22YVR

Calculation Name: 2I46-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I46

Chain ID: A

ChEMBL ID:

UniProt ID: Q96AP0

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1346685.908957
FMO2-HF: Nuclear repulsion	1288181.786006
FMO2-HF: Total energy	-58504.122951
FMO2-MP2: Total energy	-58675.033088

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:90:SER)

Summations of interaction energy for fragment #1(A:90: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.
0.059	2.228	-0.016	-1.279	-0.873	0.002

Interaction energy analysis for fragmet #1(A:90:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	92	ARG	1	0.939	0.960	3.501	0.308	2.477	-0.016	-1.279	-0.873	0.002
4	A	93	LEU	0	0.030	0.022	6.273	-0.020	-0.020	0.000	0.000	0.000	0.000
5	A	94	VAL	0	-0.014	-0.012	9.157	0.162	0.162	0.000	0.000	0.000	0.000
6	A	95	LEU	0	0.024	0.023	12.332	0.025	0.025	0.000	0.000	0.000	0.000
7	A	96	ARG	1	0.917	0.946	15.514	0.490	0.490	0.000	0.000	0.000	0.000
8	A	97	PRO	0	0.011	0.014	18.763	0.019	0.019	0.000	0.000	0.000	0.000
9	A	98	TRP	0	-0.028	-0.037	21.650	0.011	0.011	0.000	0.000	0.000	0.000
10	A	99	ILE	0	0.002	0.014	24.737	0.018	0.018	0.000	0.000	0.000	0.000
11	A	100	ARG	1	0.825	0.909	27.480	0.164	0.164	0.000	0.000	0.000	0.000
12	A	101	GLU	-1	-0.960	-0.986	25.642	-0.207	-0.207	0.000	0.000	0.000	0.000
13	A	102	LEU	0	-0.021	-0.009	28.776	0.008	0.008	0.000	0.000	0.000	0.000
14	A	103	ILE	0	0.009	0.008	30.404	0.009	0.009	0.000	0.000	0.000	0.000
15	A	104	LEU	0	-0.024	-0.022	32.054	0.009	0.009	0.000	0.000	0.000	0.000
16	A	105	GLY	0	-0.004	0.018	32.848	0.007	0.007	0.000	0.000	0.000	0.000
17	A	106	SER	0	-0.072	-0.031	33.729	0.006	0.006	0.000	0.000	0.000	0.000
18	A	107	GLU	-1	-0.915	-0.975	32.571	-0.119	-0.119	0.000	0.000	0.000	0.000
19	A	108	THR	0	0.008	0.012	34.397	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	109	PRO	0	-0.039	-0.021	29.566	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	110	SER	0	0.010	0.011	29.893	0.003	0.003	0.000	0.000	0.000	0.000
22	A	111	SER	0	-0.047	-0.018	25.192	0.004	0.004	0.000	0.000	0.000	0.000
23	A	112	PRO	0	0.032	0.009	23.693	0.000	0.000	0.000	0.000	0.000	0.000
24	A	113	ARG	1	0.935	0.982	23.130	0.198	0.198	0.000	0.000	0.000	0.000
25	A	114	ALA	0	0.008	0.010	19.234	0.013	0.013	0.000	0.000	0.000	0.000
26	A	115	GLY	0	0.022	0.014	21.159	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	116	GLN	0	-0.004	0.000	19.660	0.002	0.002	0.000	0.000	0.000	0.000
28	A	117	LEU	0	0.035	0.047	21.589	0.007	0.007	0.000	0.000	0.000	0.000
29	A	118	LEU	0	-0.050	-0.041	23.555	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.908	-0.971	25.733	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	120	VAL	0	0.009	0.015	29.120	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	121	LEU	0	-0.054	-0.024	31.716	0.004	0.004	0.000	0.000	0.000	0.000
33	A	122	GLN	0	0.004	0.003	34.932	0.005	0.005	0.000	0.000	0.000	0.000
34	A	123	ASP	-1	-0.722	-0.865	33.648	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	124	ALA	0	-0.026	-0.014	35.595	0.003	0.003	0.000	0.000	0.000	0.000
36	A	125	GLU	-1	-0.865	-0.922	36.919	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	126	ALA	0	0.002	0.019	38.569	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	127	ALA	0	0.073	0.022	40.148	0.002	0.002	0.000	0.000	0.000	0.000
39	A	128	VAL	0	-0.017	-0.001	43.549	0.001	0.001	0.000	0.000	0.000	0.000
40	A	129	ALA	0	-0.024	-0.006	46.124	0.001	0.001	0.000	0.000	0.000	0.000
41	A	130	GLY	0	-0.026	-0.016	49.050	0.001	0.001	0.000	0.000	0.000	0.000
42	A	131	PRO	0	-0.016	-0.021	51.625	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	132	SER	0	0.025	0.014	50.999	0.001	0.001	0.000	0.000	0.000	0.000
44	A	133	HIS	0	-0.030	-0.023	53.426	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	134	ALA	0	-0.033	-0.002	48.703	0.000	0.000	0.000	0.000	0.000	0.000
46	A	135	PRO	0	-0.026	-0.030	47.730	0.000	0.000	0.000	0.000	0.000	0.000
47	A	136	ASP	-1	-0.804	-0.854	47.014	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	137	THR	0	-0.024	-0.019	43.575	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	138	SER	0	-0.095	-0.062	42.488	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	139	ASP	-1	-0.886	-0.954	43.138	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	140	VAL	0	-0.047	-0.016	40.704	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	141	GLY	0	0.015	0.023	38.461	0.000	0.000	0.000	0.000	0.000	0.000
53	A	142	ALA	0	-0.004	0.002	33.990	0.001	0.001	0.000	0.000	0.000	0.000
54	A	143	THR	0	-0.021	-0.019	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	144	LEU	0	-0.019	-0.009	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	145	LEU	0	-0.004	0.024	28.920	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	146	VAL	0	0.042	0.006	24.610	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	147	SER	0	-0.015	-0.005	22.862	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	148	ASP	-1	-0.664	-0.831	21.405	-0.255	-0.255	0.000	0.000	0.000	0.000
60	A	149	GLY	0	-0.062	-0.038	19.584	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	150	THR	0	-0.084	-0.051	20.490	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	151	HIS	0	0.025	-0.016	23.431	0.022	0.022	0.000	0.000	0.000	0.000
63	A	152	SER	0	-0.018	-0.003	25.547	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	153	VAL	0	0.017	-0.001	27.895	0.007	0.007	0.000	0.000	0.000	0.000
65	A	154	ARG	1	0.946	0.981	30.075	0.085	0.085	0.000	0.000	0.000	0.000
66	A	155	CYS	0	-0.056	-0.029	29.824	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	156	LEU	0	0.042	0.022	32.372	0.002	0.002	0.000	0.000	0.000	0.000
68	A	157	VAL	0	-0.064	-0.025	31.221	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	158	THR	0	-0.001	0.007	34.141	0.005	0.005	0.000	0.000	0.000	0.000
70	A	159	ARG	1	0.825	0.897	36.631	0.058	0.058	0.000	0.000	0.000	0.000
71	A	160	GLU	-1	-0.898	-0.955	37.596	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	161	ALA	0	0.013	-0.002	33.375	0.000	0.000	0.000	0.000	0.000	0.000
73	A	162	LEU	0	-0.050	-0.015	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	163	ASP	-1	-0.867	-0.935	35.417	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	164	THR	0	-0.104	-0.041	34.236	0.003	0.003	0.000	0.000	0.000	0.000
76	A	165	SER	0	-0.078	-0.041	31.614	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	166	ASP	-1	-0.958	-0.968	28.948	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	167	TRP	0	-0.041	-0.045	30.427	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	168	GLU	-1	-0.937	-0.963	30.011	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	169	GLU	-1	-0.999	-1.008	27.050	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	170	LYS	1	0.835	0.946	26.655	0.075	0.075	0.000	0.000	0.000	0.000
82	A	171	GLU	-1	-0.950	-0.977	29.887	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	172	PHE	0	-0.014	-0.024	31.960	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	173	GLY	0	0.067	0.053	32.419	0.003	0.003	0.000	0.000	0.000	0.000
85	A	174	PHE	0	-0.026	-0.034	28.105	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	175	ARG	1	0.890	0.981	28.829	0.063	0.063	0.000	0.000	0.000	0.000
87	A	176	GLY	0	0.011	0.015	28.041	0.006	0.006	0.000	0.000	0.000	0.000
88	A	177	THR	0	-0.083	-0.091	24.653	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	178	GLU	-1	-0.818	-0.920	23.788	-0.127	-0.127	0.000	0.000	0.000	0.000
90	A	179	GLY	0	-0.035	-0.024	21.126	0.000	0.000	0.000	0.000	0.000	0.000
91	A	180	ARG	1	0.885	0.945	19.247	0.114	0.114	0.000	0.000	0.000	0.000
92	A	181	LEU	0	-0.052	-0.026	15.417	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	182	LEU	0	0.000	0.004	19.709	0.018	0.018	0.000	0.000	0.000	0.000
94	A	183	LEU	0	-0.044	-0.037	21.226	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	184	LEU	0	0.046	0.005	23.489	0.017	0.017	0.000	0.000	0.000	0.000
96	A	185	GLN	0	-0.067	-0.046	25.546	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	186	ASP	-1	-0.883	-0.924	27.982	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	187	CYS	0	-0.025	-0.012	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	188	GLY	0	0.050	0.023	32.651	0.000	0.000	0.000	0.000	0.000	0.000
100	A	189	VAL	0	-0.029	-0.016	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	190	HIS	0	0.030	0.026	35.658	0.006	0.006	0.000	0.000	0.000	0.000
102	A	191	VAL	0	0.028	0.002	38.456	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	192	GLN	0	-0.046	-0.003	40.913	0.001	0.001	0.000	0.000	0.000	0.000
104	A	193	VAL	0	0.038	0.019	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	194	ALA	0	-0.016	-0.017	45.323	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	195	GLU	-1	-0.932	-0.980	46.276	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	196	GLY	0	0.020	0.014	46.316	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	197	GLY	0	-0.057	-0.023	47.314	0.000	0.000	0.000	0.000	0.000	0.000
109	A	198	ALA	0	-0.026	-0.006	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	199	PRO	0	-0.026	-0.021	41.893	0.002	0.002	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.049	0.015	42.323	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	201	GLU	-1	-0.928	-0.949	37.552	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	202	PHE	0	-0.002	-0.001	35.696	0.002	0.002	0.000	0.000	0.000	0.000
114	A	203	TYR	0	-0.030	-0.024	34.557	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	204	LEU	0	-0.009	-0.009	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	205	GLN	0	-0.025	0.005	33.757	0.003	0.003	0.000	0.000	0.000	0.000
117	A	206	VAL	0	-0.063	-0.054	30.097	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	207	ASP	-1	-0.724	-0.884	33.121	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	208	ARG	1	0.982	0.984	28.977	0.103	0.103	0.000	0.000	0.000	0.000
120	A	209	PHE	0	-0.054	-0.021	27.280	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	210	SER	0	0.049	0.016	24.517	0.009	0.009	0.000	0.000	0.000	0.000
122	A	211	LEU	0	0.028	0.014	23.490	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	212	LEU	0	-0.028	-0.008	17.738	0.004	0.004	0.000	0.000	0.000	0.000
124	A	213	PRO	0	0.011	0.008	16.308	0.000	0.000	0.000	0.000	0.000	0.000
125	A	214	THR	0	-0.031	-0.022	13.420	0.017	0.017	0.000	0.000	0.000	0.000
126	A	215	GLU	-1	-0.876	-0.924	15.542	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	216	GLN	0	-0.098	-0.054	13.833	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	217	PRO	0	-0.021	-0.012	15.294	0.023	0.023	0.000	0.000	0.000	0.000
129	A	218	ARG	1	0.934	0.972	18.315	0.137	0.137	0.000	0.000	0.000	0.000
130	A	219	LEU	0	-0.034	-0.009	19.482	0.013	0.013	0.000	0.000	0.000	0.000
131	A	220	ARG	1	0.945	0.967	21.959	0.141	0.141	0.000	0.000	0.000	0.000
132	A	221	VAL	0	-0.004	0.013	23.491	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	222	PRO	0	-0.021	0.005	26.228	0.014	0.014	0.000	0.000	0.000	0.000
134	A	223	GLY	0	0.070	0.029	28.817	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	224	CYS	0	0.009	-0.008	29.852	0.004	0.004	0.000	0.000	0.000	0.000
136	A	225	ASN	0	0.039	0.006	31.302	0.005	0.005	0.000	0.000	0.000	0.000
137	A	226	GLN	0	-0.088	-0.031	33.191	0.008	0.008	0.000	0.000	0.000	0.000
138	A	227	ASP	-1	-0.811	-0.899	31.860	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	228	LEU	0	0.028	0.005	34.101	0.006	0.006	0.000	0.000	0.000	0.000
140	A	229	ASP	-1	-0.868	-0.937	34.737	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	230	VAL	0	-0.016	0.001	33.076	0.004	0.004	0.000	0.000	0.000	0.000
142	A	231	GLN	0	-0.005	-0.005	36.264	0.002	0.002	0.000	0.000	0.000	0.000
143	A	232	LYS	1	0.902	0.949	39.343	0.090	0.090	0.000	0.000	0.000	0.000
144	A	233	LYS	1	0.946	0.994	36.990	0.107	0.107	0.000	0.000	0.000	0.000
145	A	234	LEU	0	-0.023	-0.008	39.630	0.003	0.003	0.000	0.000	0.000	0.000
146	A	235	TYR	0	-0.049	-0.053	41.180	0.003	0.003	0.000	0.000	0.000	0.000
147	A	236	ASP	-1	-0.931	-0.954	43.565	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	237	CYS	0	-0.025	-0.014	41.951	0.001	0.001	0.000	0.000	0.000	0.000
149	A	238	LEU	0	-0.037	-0.027	44.526	0.003	0.003	0.000	0.000	0.000	0.000
150	A	239	GLU	-1	-1.030	-0.982	46.779	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	240	GLU	-1	-0.961	-0.991	47.389	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	241	HIS	0	-0.103	-0.038	46.291	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:SER)