FMO DATABASE

FMODB ID: 66J2Z

Calculation Name: 2O8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8I

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI02

Base Structure: X-ray

Registration Date: 2023-06-21

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1378830.9517
FMO2-HF: Nuclear repulsion	1320368.450658
FMO2-HF: Total energy	-58462.501042
FMO2-MP2: Total energy	-58635.41066

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
0.862	2.699	-0.013	-0.689	-1.136	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.005

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	3	THR	0	0.060	0.044	3.865	0.451	1.962	-0.011	-0.664	-0.837	0.004
4	A	4	ARG	1	0.779	0.825	6.042	0.738	0.738	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.942	-0.965	9.147	-0.816	-0.816	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.815	-0.910	6.024	-2.577	-2.577	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.010	-0.018	8.431	0.281	0.281	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	-0.008	10.185	0.191	0.191	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.006	0.005	12.790	0.108	0.108	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.766	0.894	7.527	0.985	0.985	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.055	0.012	10.216	0.082	0.082	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.003	0.004	15.263	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.017	0.011	17.599	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.042	-0.015	17.249	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.013	-0.010	20.324	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.760	-0.868	22.597	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.016	0.002	24.353	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.027	-0.019	23.012	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.053	0.031	19.003	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.027	0.003	18.226	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.010	0.000	18.799	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.005	14.756	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.815	-0.910	14.179	-0.361	-0.361	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.842	0.891	14.380	0.067	0.067	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.011	-0.009	14.447	0.046	0.046	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.051	-0.036	5.364	0.282	0.282	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.802	-0.871	10.615	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.082	-0.026	13.054	0.051	0.051	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	0.005	9.953	0.067	0.067	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.008	0.001	9.727	0.235	0.235	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.043	-0.026	4.328	-0.067	0.012	-0.001	-0.010	-0.068	0.000
32	A	32	GLY	0	-0.008	0.005	5.122	1.063	1.310	-0.001	-0.015	-0.231	0.000
33	A	33	LEU	0	-0.107	-0.046	7.188	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.862	-0.927	8.089	1.030	1.030	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.042	-0.031	6.860	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.005	-0.006	10.581	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.025	0.012	14.333	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.931	0.956	17.130	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.034	0.004	13.361	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.051	0.021	11.812	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.004	-0.018	14.471	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.008	0.016	18.001	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.022	-0.007	14.709	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.012	-0.007	15.317	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.011	-0.018	18.111	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.039	-0.005	19.264	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.036	0.010	17.332	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.039	-0.016	20.953	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.755	0.820	23.779	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.026	0.007	22.415	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.025	0.011	24.533	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.019	0.004	26.022	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.765	-0.905	29.510	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.027	-0.011	32.026	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.785	-0.859	25.986	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.869	0.934	27.809	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	-0.001	29.473	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.000	-0.007	30.202	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.020	-0.003	25.839	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.056	-0.034	28.454	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.873	0.914	31.468	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.009	0.027	28.514	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.017	0.011	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.033	0.030	28.952	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.835	-0.933	31.898	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.012	-0.007	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.006	0.005	35.858	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.066	0.033	34.485	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.822	0.911	29.983	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.053	-0.028	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.003	0.001	35.198	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.053	0.036	28.450	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	-0.007	31.271	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.056	-0.031	32.258	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.942	-0.961	31.371	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.076	-0.035	27.217	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.088	-0.036	31.217	0.006	0.006	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.017	0.002	39.531	0.001	0.001	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.023	-0.031	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.819	-0.902	37.043	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	91	ARG	1	0.843	0.919	38.636	0.016	0.016	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.019	0.010	40.148	0.002	0.002	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.020	-0.019	43.637	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	94	PRO	0	0.030	0.018	45.507	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	95	GLN	0	0.041	0.007	46.924	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.801	-0.872	45.374	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	97	HIS	0	0.028	0.009	40.505	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.003	0.006	43.662	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.980	0.994	46.255	0.014	0.014	0.000	0.000	0.000	0.000
90	A	100	PHE	0	0.023	0.000	40.924	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.039	0.022	42.210	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	102	GLN	0	-0.009	0.007	43.215	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.048	-0.021	43.926	0.001	0.001	0.000	0.000	0.000	0.000
94	A	104	ASN	0	0.015	0.004	38.693	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.040	-0.027	41.897	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.012	0.006	44.126	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	TYR	0	-0.019	-0.042	38.393	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	THR	0	-0.027	-0.017	40.030	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.966	-0.961	41.608	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.802	0.917	44.846	0.010	0.010	0.000	0.000	0.000	0.000
101	A	111	PHE	0	-0.073	-0.052	40.206	0.002	0.002	0.000	0.000	0.000	0.000
102	A	112	GLY	0	0.009	0.018	40.430	0.000	0.000	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.037	-0.030	35.277	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	114	PRO	0	0.057	0.032	34.620	0.004	0.004	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.020	0.016	36.429	0.003	0.003	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.040	-0.005	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	117	ILE	0	-0.011	-0.016	33.584	0.006	0.006	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.027	-0.008	30.309	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.055	0.016	31.633	0.004	0.004	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.941	0.969	27.271	0.006	0.006	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.009	-0.012	32.065	0.005	0.005	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.009	0.028	35.055	0.002	0.002	0.000	0.000	0.000	0.000
113	A	123	ASN	0	-0.034	-0.035	37.573	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.886	0.917	40.731	0.013	0.013	0.000	0.000	0.000	0.000
115	A	125	HIS	0	0.007	-0.008	42.817	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.779	-0.876	40.189	0.003	0.003	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.018	-0.001	37.749	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.024	-0.018	41.083	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.011	0.020	43.810	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.028	0.005	39.950	0.001	0.001	0.000	0.000	0.000	0.000
121	A	131	PHE	0	-0.022	-0.017	42.063	0.000	0.000	0.000	0.000	0.000	0.000
122	A	132	ASP	-1	-0.892	-0.960	43.360	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.051	-0.014	43.710	0.001	0.001	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.766	0.851	36.319	0.008	0.008	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.039	-0.005	43.138	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.839	-0.915	45.337	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	137	ASN	0	-0.122	-0.044	41.736	0.003	0.003	0.000	0.000	0.000	0.000
128	A	138	ASN	0	0.009	-0.020	44.018	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.058	-0.001	41.835	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.010	0.012	39.896	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.032	0.022	38.999	0.000	0.000	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.678	-0.795	38.591	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	143	PHE	0	-0.004	0.023	32.939	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.012	0.013	34.421	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.021	-0.020	33.893	0.003	0.003	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.024	-0.007	33.697	0.001	0.001	0.000	0.000	0.000	0.000
137	A	147	THR	0	-0.006	-0.024	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.055	0.033	29.101	0.002	0.002	0.000	0.000	0.000	0.000
139	A	149	GLN	0	-0.041	-0.032	29.452	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.014	0.009	26.094	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.753	-0.837	24.962	0.037	0.037	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.940	0.992	24.443	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	153	ILE	0	0.005	0.001	25.621	0.003	0.003	0.000	0.000	0.000	0.000
144	A	154	ALA	0	0.024	0.026	21.296	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	155	TRP	0	-0.021	-0.009	20.317	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.032	-0.034	21.986	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.771	0.869	21.193	0.094	0.094	0.000	0.000	0.000	0.000
148	A	158	LEU	0	0.019	0.019	15.898	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.008	-0.005	18.278	0.005	0.005	0.000	0.000	0.000	0.000
150	A	160	SER	0	-0.121	-0.057	20.733	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.032	-0.013	16.092	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.042	-0.008	12.676	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.034	0.031	14.395	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.863	-0.944	16.771	0.107	0.107	0.000	0.000	0.000	0.000
155	A	165	GLY	0	-0.007	-0.001	17.728	0.005	0.005	0.000	0.000	0.000	0.000

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