FMO DATABASE

FMODB ID: 66M1Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1346883.222921
FMO2-HF: Nuclear repulsion	1288378.265109
FMO2-HF: Total energy	-58504.957811
FMO2-MP2: Total energy	-58675.783837

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.
-1.101	0.848	-0.023	-1.103	-0.823	0.004

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 : -0.005 / q_NPA : -0.012

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	0.932	0.959	3.789	-0.572	1.377	-0.023	-1.103	-0.823	0.004
4	A	93	LEU	0	0.030	0.020	6.651	-0.218	-0.218	0.000	0.000	0.000	0.000
5	A	94	VAL	0	-0.030	-0.021	9.023	0.273	0.273	0.000	0.000	0.000	0.000
6	A	95	LEU	0	0.044	0.033	12.446	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	96	ARG	1	0.916	0.948	15.303	0.482	0.482	0.000	0.000	0.000	0.000
8	A	97	PRO	0	0.009	0.010	18.836	0.004	0.004	0.000	0.000	0.000	0.000
9	A	98	TRP	0	-0.022	-0.037	21.867	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	99	ILE	0	0.005	0.012	24.811	0.011	0.011	0.000	0.000	0.000	0.000
11	A	100	ARG	1	0.788	0.869	27.638	0.098	0.098	0.000	0.000	0.000	0.000
12	A	101	GLU	-1	-0.890	-0.950	25.649	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	102	LEU	0	0.003	-0.002	28.702	0.003	0.003	0.000	0.000	0.000	0.000
14	A	103	ILE	0	0.016	0.015	30.394	0.006	0.006	0.000	0.000	0.000	0.000
15	A	104	LEU	0	-0.005	-0.001	32.397	0.008	0.008	0.000	0.000	0.000	0.000
16	A	105	GLY	0	0.013	0.035	32.908	0.006	0.006	0.000	0.000	0.000	0.000
17	A	106	SER	0	-0.054	-0.024	33.792	0.007	0.007	0.000	0.000	0.000	0.000
18	A	107	GLU	-1	-0.929	-0.978	32.965	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	108	THR	0	0.033	0.021	34.214	0.004	0.004	0.000	0.000	0.000	0.000
20	A	109	PRO	0	-0.051	-0.026	29.164	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	110	SER	0	0.013	0.010	29.974	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	111	SER	0	-0.056	-0.020	25.305	0.001	0.001	0.000	0.000	0.000	0.000
23	A	112	PRO	0	0.037	0.009	23.399	0.006	0.006	0.000	0.000	0.000	0.000
24	A	113	ARG	1	0.846	0.936	22.816	0.221	0.221	0.000	0.000	0.000	0.000
25	A	114	ALA	0	-0.008	0.005	19.029	0.010	0.010	0.000	0.000	0.000	0.000
26	A	115	GLY	0	0.034	0.018	21.018	0.002	0.002	0.000	0.000	0.000	0.000
27	A	116	GLN	0	-0.040	-0.014	19.702	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	117	LEU	0	0.034	0.046	21.751	0.012	0.012	0.000	0.000	0.000	0.000
29	A	118	LEU	0	-0.034	-0.036	23.832	0.010	0.010	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.926	-0.976	26.108	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	120	VAL	0	0.025	0.018	29.464	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	121	LEU	0	-0.059	-0.023	31.936	0.006	0.006	0.000	0.000	0.000	0.000
33	A	122	GLN	0	-0.005	-0.010	35.128	0.008	0.008	0.000	0.000	0.000	0.000
34	A	123	ASP	-1	-0.726	-0.840	33.915	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	124	ALA	0	-0.004	0.002	35.518	0.003	0.003	0.000	0.000	0.000	0.000
36	A	125	GLU	-1	-0.821	-0.882	36.774	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	126	ALA	0	0.012	0.009	38.286	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	127	ALA	0	0.064	0.016	39.855	0.004	0.004	0.000	0.000	0.000	0.000
39	A	128	VAL	0	-0.033	-0.010	43.206	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	129	ALA	0	-0.013	-0.001	45.771	0.002	0.002	0.000	0.000	0.000	0.000
41	A	130	GLY	0	-0.022	-0.012	48.627	0.002	0.002	0.000	0.000	0.000	0.000
42	A	131	PRO	0	-0.003	-0.013	51.297	0.000	0.000	0.000	0.000	0.000	0.000
43	A	132	SER	0	0.021	0.006	50.712	0.001	0.001	0.000	0.000	0.000	0.000
44	A	133	HIS	0	-0.028	-0.019	53.211	0.000	0.000	0.000	0.000	0.000	0.000
45	A	134	ALA	0	-0.041	-0.006	48.647	0.001	0.001	0.000	0.000	0.000	0.000
46	A	135	PRO	0	-0.023	-0.030	47.699	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	136	ASP	-1	-0.837	-0.874	46.537	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	137	THR	0	-0.060	-0.050	43.271	0.001	0.001	0.000	0.000	0.000	0.000
49	A	138	SER	0	-0.093	-0.062	42.267	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	139	ASP	-1	-0.892	-0.957	42.872	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	140	VAL	0	-0.048	-0.017	40.895	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	141	GLY	0	0.016	0.014	38.302	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	142	ALA	0	-0.009	0.001	33.871	0.004	0.004	0.000	0.000	0.000	0.000
54	A	143	THR	0	-0.028	-0.027	34.739	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	144	LEU	0	-0.022	-0.007	28.679	0.004	0.004	0.000	0.000	0.000	0.000
56	A	145	LEU	0	-0.005	0.023	29.183	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	146	VAL	0	0.039	0.004	24.772	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	147	SER	0	-0.009	-0.007	23.242	0.006	0.006	0.000	0.000	0.000	0.000
59	A	148	ASP	-1	-0.666	-0.831	21.618	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	149	GLY	0	-0.062	-0.033	20.064	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	150	THR	0	-0.093	-0.049	20.983	0.020	0.020	0.000	0.000	0.000	0.000
62	A	151	HIS	0	0.035	-0.010	23.974	0.022	0.022	0.000	0.000	0.000	0.000
63	A	152	SER	0	-0.006	-0.009	25.940	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	153	VAL	0	0.026	0.007	28.291	0.005	0.005	0.000	0.000	0.000	0.000
65	A	154	ARG	1	0.919	0.969	30.281	0.064	0.064	0.000	0.000	0.000	0.000
66	A	155	CYS	0	-0.066	-0.033	29.931	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	156	LEU	0	0.042	0.021	32.408	0.004	0.004	0.000	0.000	0.000	0.000
68	A	157	VAL	0	-0.063	-0.025	31.078	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	158	THR	0	-0.002	-0.029	33.972	0.009	0.009	0.000	0.000	0.000	0.000
70	A	159	ARG	1	0.802	0.885	36.330	0.074	0.074	0.000	0.000	0.000	0.000
71	A	160	GLU	-1	-0.911	-0.951	37.611	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	161	ALA	0	0.001	0.002	32.986	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	162	LEU	0	-0.064	-0.022	33.217	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	163	ASP	-1	-0.799	-0.887	35.034	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	164	THR	0	-0.076	-0.021	33.898	0.001	0.001	0.000	0.000	0.000	0.000
76	A	165	SER	0	-0.080	-0.043	31.131	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	166	ASP	-1	-0.949	-0.963	28.292	-0.162	-0.162	0.000	0.000	0.000	0.000
78	A	167	TRP	0	-0.026	-0.020	29.867	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	168	GLU	-1	-0.919	-0.955	29.522	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	169	GLU	-1	-0.994	-1.001	26.918	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	170	LYS	1	0.793	0.901	26.160	0.145	0.145	0.000	0.000	0.000	0.000
82	A	171	GLU	-1	-0.944	-0.968	29.504	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	172	PHE	0	-0.028	-0.028	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	173	GLY	0	0.053	0.040	32.209	0.008	0.008	0.000	0.000	0.000	0.000
85	A	174	PHE	0	-0.015	-0.029	27.811	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	175	ARG	1	0.859	0.926	28.871	0.055	0.055	0.000	0.000	0.000	0.000
87	A	176	GLY	0	-0.005	0.003	28.181	0.001	0.001	0.000	0.000	0.000	0.000
88	A	177	THR	0	-0.066	-0.058	24.685	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	178	GLU	-1	-0.804	-0.915	23.889	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	179	GLY	0	-0.041	-0.024	21.459	0.009	0.009	0.000	0.000	0.000	0.000
91	A	180	ARG	1	0.875	0.946	19.473	0.162	0.162	0.000	0.000	0.000	0.000
92	A	181	LEU	0	-0.061	-0.033	15.184	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	182	LEU	0	0.012	0.007	19.634	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	183	LEU	0	-0.044	-0.034	20.805	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	184	LEU	0	0.046	0.006	23.141	0.015	0.015	0.000	0.000	0.000	0.000
96	A	185	GLN	0	-0.036	-0.041	24.263	0.003	0.003	0.000	0.000	0.000	0.000
97	A	186	ASP	-1	-0.882	-0.929	27.479	-0.154	-0.154	0.000	0.000	0.000	0.000
98	A	187	CYS	0	-0.045	-0.018	29.623	0.004	0.004	0.000	0.000	0.000	0.000
99	A	188	GLY	0	0.063	0.032	32.349	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	189	VAL	0	-0.034	-0.018	33.236	0.002	0.002	0.000	0.000	0.000	0.000
101	A	190	HIS	0	0.032	0.027	35.590	0.007	0.007	0.000	0.000	0.000	0.000
102	A	191	VAL	0	0.022	0.000	38.521	0.000	0.000	0.000	0.000	0.000	0.000
103	A	192	GLN	0	-0.057	-0.010	41.001	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	193	VAL	0	0.052	0.022	42.638	0.002	0.002	0.000	0.000	0.000	0.000
105	A	194	ALA	0	-0.014	-0.014	45.551	0.000	0.000	0.000	0.000	0.000	0.000
106	A	195	GLU	-1	-0.910	-0.962	46.432	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	196	GLY	0	0.020	0.008	46.637	0.000	0.000	0.000	0.000	0.000	0.000
108	A	197	GLY	0	-0.053	-0.021	47.704	0.001	0.001	0.000	0.000	0.000	0.000
109	A	198	ALA	0	-0.030	-0.006	42.760	0.001	0.001	0.000	0.000	0.000	0.000
110	A	199	PRO	0	-0.018	-0.016	42.282	0.000	0.000	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.042	0.009	42.679	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	201	GLU	-1	-0.892	-0.938	37.195	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	202	PHE	0	0.024	0.008	35.883	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	203	TYR	0	-0.042	-0.022	34.695	0.002	0.002	0.000	0.000	0.000	0.000
115	A	204	LEU	0	-0.009	-0.010	29.583	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	205	GLN	0	-0.037	-0.018	33.729	0.009	0.009	0.000	0.000	0.000	0.000
117	A	206	VAL	0	-0.054	-0.047	29.894	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	207	ASP	-1	-0.709	-0.835	32.871	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	208	ARG	1	0.964	0.970	28.136	0.193	0.193	0.000	0.000	0.000	0.000
120	A	209	PHE	0	-0.045	-0.020	27.011	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	210	SER	0	0.018	0.011	24.008	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	211	LEU	0	0.033	0.024	22.602	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	212	LEU	0	-0.011	-0.004	17.349	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	213	PRO	0	0.022	0.007	15.820	0.028	0.028	0.000	0.000	0.000	0.000
125	A	214	THR	0	-0.042	-0.028	13.121	0.022	0.022	0.000	0.000	0.000	0.000
126	A	215	GLU	-1	-0.862	-0.917	15.575	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	216	GLN	0	-0.086	-0.046	14.829	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	217	PRO	0	-0.007	-0.008	15.923	0.006	0.006	0.000	0.000	0.000	0.000
129	A	218	ARG	1	0.929	0.967	18.970	0.017	0.017	0.000	0.000	0.000	0.000
130	A	219	LEU	0	-0.038	-0.010	20.251	0.018	0.018	0.000	0.000	0.000	0.000
131	A	220	ARG	1	0.932	0.963	22.727	0.013	0.013	0.000	0.000	0.000	0.000
132	A	221	VAL	0	-0.005	0.018	23.961	0.001	0.001	0.000	0.000	0.000	0.000
133	A	222	PRO	0	-0.006	0.013	26.916	0.004	0.004	0.000	0.000	0.000	0.000
134	A	223	GLY	0	0.060	0.028	29.371	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	224	CYS	0	0.020	-0.006	30.155	0.004	0.004	0.000	0.000	0.000	0.000
136	A	225	ASN	0	0.013	-0.002	31.714	0.000	0.000	0.000	0.000	0.000	0.000
137	A	226	GLN	0	-0.097	-0.043	33.828	0.008	0.008	0.000	0.000	0.000	0.000
138	A	227	ASP	-1	-0.822	-0.892	32.186	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	228	LEU	0	0.034	0.013	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	229	ASP	-1	-0.812	-0.899	34.966	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	230	VAL	0	0.003	0.011	33.345	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	231	GLN	0	0.014	0.006	36.605	0.002	0.002	0.000	0.000	0.000	0.000
143	A	232	LYS	1	0.843	0.915	38.889	0.055	0.055	0.000	0.000	0.000	0.000
144	A	233	LYS	1	0.869	0.934	36.728	0.097	0.097	0.000	0.000	0.000	0.000
145	A	234	LEU	0	-0.016	0.004	39.825	0.000	0.000	0.000	0.000	0.000	0.000
146	A	235	TYR	0	-0.039	-0.044	41.432	0.002	0.002	0.000	0.000	0.000	0.000
147	A	236	ASP	-1	-0.934	-0.954	43.791	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	237	CYS	0	-0.041	-0.028	42.011	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	238	LEU	0	-0.040	-0.028	44.650	0.001	0.001	0.000	0.000	0.000	0.000
150	A	239	GLU	-1	-1.024	-0.978	46.955	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	240	GLU	-1	-0.970	-0.991	47.068	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	241	HIS	0	-0.098	-0.039	46.231	-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:90:SER)