FMO DATABASE

FMODB ID: G5511

Calculation Name: 2IG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IG8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYB0

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1171070.696238
FMO2-HF: Nuclear repulsion	1118405.999204
FMO2-HF: Total energy	-52664.697034
FMO2-MP2: Total energy	-52818.867372

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.
0.801	2.591	0.118	-0.616	-1.292	0

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 : -0.023 / q_NPA : -0.029

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].
3	A	3	ALA	0	0.006	0.015	3.796	0.741	2.493	0.119	-0.613	-1.258
4	A	4	VAL	0	0.035	0.010	5.782	-0.243	-0.205	-0.001	-0.003	-0.034
5	A	5	ARG	1	0.924	0.968	8.480	-0.182	-0.182	0.000	0.000	0.000
6	A	6	ARG	1	0.881	0.950	11.248	-0.021	-0.021	0.000	0.000	0.000
7	A	7	ILE	0	-0.026	-0.008	14.272	-0.021	-0.021	0.000	0.000	0.000
8	A	8	ARG	1	0.956	0.970	17.357	0.003	0.003	0.000	0.000	0.000
9	A	9	ALA	0	0.091	0.053	20.552	-0.004	-0.004	0.000	0.000	0.000
10	A	10	ALA	0	-0.012	-0.014	23.966	-0.003	-0.003	0.000	0.000	0.000
11	A	11	ALA	0	-0.012	-0.011	26.577	-0.003	-0.003	0.000	0.000	0.000
12	A	12	LEU	0	-0.065	-0.024	25.885	0.000	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.015	0.012	25.322	0.003	0.003	0.000	0.000	0.000
14	A	14	ASP	-1	-0.820	-0.911	21.393	0.050	0.050	0.000	0.000	0.000
15	A	15	LEU	0	-0.013	-0.010	23.842	-0.008	-0.008	0.000	0.000	0.000
16	A	16	PRO	0	-0.040	-0.037	23.126	0.002	0.002	0.000	0.000	0.000
17	A	17	ASP	-1	-0.909	-0.954	23.638	0.005	0.005	0.000	0.000	0.000
18	A	18	ALA	0	-0.004	0.029	23.449	0.003	0.003	0.000	0.000	0.000
19	A	19	SER	0	-0.054	-0.029	21.448	-0.004	-0.004	0.000	0.000	0.000
20	A	20	TRP	0	0.010	-0.007	19.815	0.010	0.010	0.000	0.000	0.000
21	A	21	SER	0	-0.051	-0.021	16.976	-0.018	-0.018	0.000	0.000	0.000
22	A	22	ASN	0	0.031	0.015	19.148	0.022	0.022	0.000	0.000	0.000
23	A	23	ALA	0	0.047	0.023	18.662	0.011	0.011	0.000	0.000	0.000
24	A	24	LEU	0	-0.050	-0.024	12.999	-0.028	-0.028	0.000	0.000	0.000
25	A	25	LEU	0	0.018	0.022	12.615	0.016	0.016	0.000	0.000	0.000
26	A	26	VAL	0	-0.004	-0.016	8.761	0.030	0.030	0.000	0.000	0.000
27	A	27	GLY	0	-0.002	-0.009	8.852	0.045	0.045	0.000	0.000	0.000
28	A	28	GLU	-1	-0.873	-0.936	9.403	0.055	0.055	0.000	0.000	0.000
29	A	29	GLU	-1	-0.851	-0.850	12.232	0.309	0.309	0.000	0.000	0.000
30	A	30	LEU	0	-0.041	-0.018	13.896	0.001	0.001	0.000	0.000	0.000
31	A	31	VAL	0	0.008	-0.001	13.906	-0.005	-0.005	0.000	0.000	0.000
32	A	32	MET	0	-0.050	-0.030	16.887	-0.031	-0.031	0.000	0.000	0.000
33	A	33	SER	0	0.010	0.003	20.444	0.007	0.007	0.000	0.000	0.000
34	A	34	GLY	0	0.007	0.011	22.690	-0.001	-0.001	0.000	0.000	0.000
35	A	35	MET	0	-0.043	-0.012	24.552	-0.014	-0.014	0.000	0.000	0.000
36	A	36	THR	0	0.088	0.028	28.522	-0.002	-0.002	0.000	0.000	0.000
37	A	37	ALA	0	0.026	0.011	32.132	-0.002	-0.002	0.000	0.000	0.000
38	A	38	HIS	0	0.042	0.053	33.273	-0.004	-0.004	0.000	0.000	0.000
39	A	39	PRO	0	-0.011	-0.029	33.059	0.002	0.002	0.000	0.000	0.000
40	A	40	ALA	0	0.027	0.003	36.203	-0.002	-0.002	0.000	0.000	0.000
41	A	41	THR	0	0.026	-0.006	38.009	-0.002	-0.002	0.000	0.000	0.000
42	A	42	ARG	1	0.877	0.949	38.275	-0.027	-0.027	0.000	0.000	0.000
43	A	43	GLN	0	0.020	0.012	40.677	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.026	-0.012	42.352	-0.001	-0.001	0.000	0.000	0.000
45	A	45	ALA	0	-0.006	-0.012	43.817	-0.001	-0.001	0.000	0.000	0.000
46	A	46	GLU	-1	-0.941	-0.967	43.991	0.017	0.017	0.000	0.000	0.000
47	A	47	ARG	1	0.863	0.933	46.345	-0.017	-0.017	0.000	0.000	0.000
48	A	48	GLY	0	-0.010	0.008	48.712	-0.001	-0.001	0.000	0.000	0.000
49	A	49	ALA	0	-0.048	-0.031	48.261	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.007	0.004	44.970	0.001	0.001	0.000	0.000	0.000
51	A	51	LEU	0	-0.002	-0.001	39.641	0.000	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.811	-0.898	43.128	0.039	0.039	0.000	0.000	0.000
53	A	53	ALA	0	0.042	0.000	40.118	0.001	0.001	0.000	0.000	0.000
54	A	54	HIS	0	-0.066	-0.022	39.256	0.002	0.002	0.000	0.000	0.000
55	A	55	ALA	0	0.052	0.025	39.488	0.002	0.002	0.000	0.000	0.000
56	A	56	GLN	0	-0.035	-0.033	37.420	0.004	0.004	0.000	0.000	0.000
57	A	57	ALA	0	0.040	0.014	35.214	0.003	0.003	0.000	0.000	0.000
58	A	58	LEU	0	0.025	0.021	34.414	0.004	0.004	0.000	0.000	0.000
59	A	59	VAL	0	-0.066	-0.020	34.128	0.001	0.001	0.000	0.000	0.000
60	A	60	VAL	0	-0.036	-0.012	30.348	0.001	0.001	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.002	30.043	0.005	0.005	0.000	0.000	0.000
62	A	62	GLY	0	0.026	0.019	30.097	0.002	0.002	0.000	0.000	0.000
63	A	63	LYS	1	0.803	0.899	28.335	-0.049	-0.049	0.000	0.000	0.000
64	A	64	VAL	0	0.040	0.022	24.912	0.002	0.002	0.000	0.000	0.000
65	A	65	LYS	1	0.898	0.941	25.359	-0.043	-0.043	0.000	0.000	0.000
66	A	66	ALA	0	-0.004	0.001	26.317	-0.001	-0.001	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	-0.025	21.863	-0.004	-0.004	0.000	0.000	0.000
68	A	68	LEU	0	0.023	0.000	21.393	0.003	0.003	0.000	0.000	0.000
69	A	69	GLU	-1	-0.883	-0.924	21.946	0.044	0.044	0.000	0.000	0.000
70	A	70	ALA	0	-0.071	-0.019	21.649	-0.007	-0.007	0.000	0.000	0.000
71	A	71	ALA	0	-0.089	-0.047	17.721	-0.006	-0.006	0.000	0.000	0.000
72	A	72	GLY	0	-0.045	-0.017	18.589	0.001	0.001	0.000	0.000	0.000
73	A	73	GLY	0	0.017	0.009	21.235	-0.001	-0.001	0.000	0.000	0.000
74	A	74	HIS	0	-0.015	-0.018	22.257	-0.011	-0.011	0.000	0.000	0.000
75	A	75	VAL	0	0.009	-0.004	24.526	0.011	0.011	0.000	0.000	0.000
76	A	76	GLY	0	0.078	0.048	26.182	0.007	0.007	0.000	0.000	0.000
77	A	77	ASN	0	0.011	-0.002	20.807	0.001	0.001	0.000	0.000	0.000
78	A	78	LEU	0	-0.042	-0.014	21.669	0.020	0.020	0.000	0.000	0.000
79	A	79	TYR	0	-0.063	-0.102	17.572	-0.011	-0.011	0.000	0.000	0.000
80	A	80	LYS	1	0.894	0.951	23.306	-0.195	-0.195	0.000	0.000	0.000
81	A	81	LEU	0	0.001	0.009	24.613	-0.001	-0.001	0.000	0.000	0.000
82	A	82	ASN	0	0.005	-0.004	25.226	0.007	0.007	0.000	0.000	0.000
83	A	83	VAL	0	-0.017	-0.012	27.947	-0.004	-0.004	0.000	0.000	0.000
84	A	84	TYR	0	0.027	0.013	26.649	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.015	0.000	33.067	-0.004	-0.004	0.000	0.000	0.000
86	A	86	THR	0	0.038	0.022	36.745	0.001	0.001	0.000	0.000	0.000
87	A	87	ARG	1	0.927	0.965	39.488	-0.045	-0.045	0.000	0.000	0.000
88	A	88	ILE	0	0.021	0.001	38.953	0.001	0.001	0.000	0.000	0.000
89	A	89	ALA	0	-0.054	-0.032	41.573	0.001	0.001	0.000	0.000	0.000
90	A	90	ASP	-1	-0.836	-0.925	40.909	0.046	0.046	0.000	0.000	0.000
91	A	91	LYS	1	0.926	0.961	39.100	-0.059	-0.059	0.000	0.000	0.000
92	A	92	ASP	-1	-0.896	-0.951	39.563	0.055	0.055	0.000	0.000	0.000
93	A	93	ALA	0	-0.058	-0.028	41.693	-0.001	-0.001	0.000	0.000	0.000
94	A	94	ILE	0	0.040	0.016	35.272	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.023	-0.014	37.205	0.002	0.002	0.000	0.000	0.000
96	A	96	ARG	1	0.972	0.979	38.586	-0.044	-0.044	0.000	0.000	0.000
97	A	97	ALA	0	0.042	0.033	37.142	-0.001	-0.001	0.000	0.000	0.000
98	A	98	ARG	1	0.906	0.935	32.000	-0.085	-0.085	0.000	0.000	0.000
99	A	99	GLN	0	-0.026	-0.019	35.495	-0.001	-0.001	0.000	0.000	0.000
100	A	100	GLU	-1	-0.873	-0.938	38.099	0.042	0.042	0.000	0.000	0.000
101	A	101	PHE	0	-0.038	-0.021	29.584	-0.002	-0.002	0.000	0.000	0.000
102	A	102	PHE	0	-0.057	-0.043	28.937	0.002	0.002	0.000	0.000	0.000
103	A	103	ALA	0	0.037	0.019	34.017	0.001	0.001	0.000	0.000	0.000
104	A	104	GLY	0	-0.047	-0.020	33.944	-0.002	-0.002	0.000	0.000	0.000
105	A	105	GLN	0	-0.003	-0.028	28.830	-0.004	-0.004	0.000	0.000	0.000
106	A	106	GLY	0	-0.032	0.011	32.851	-0.001	-0.001	0.000	0.000	0.000
107	A	107	THR	0	0.008	0.007	29.503	-0.003	-0.003	0.000	0.000	0.000
108	A	108	PHE	0	-0.009	0.011	30.714	0.000	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.018	0.009	26.573	0.006	0.006	0.000	0.000	0.000
110	A	110	ALA	0	0.003	0.014	26.484	-0.007	-0.007	0.000	0.000	0.000
111	A	111	SER	0	-0.038	-0.016	28.160	-0.003	-0.003	0.000	0.000	0.000
112	A	112	THR	0	-0.026	-0.010	29.192	0.004	0.004	0.000	0.000	0.000
113	A	113	LEU	0	-0.009	0.008	30.866	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.011	-0.006	32.622	-0.002	-0.002	0.000	0.000	0.000
115	A	115	GLU	-1	-0.837	-0.911	35.151	0.055	0.055	0.000	0.000	0.000
116	A	116	VAL	0	-0.036	-0.015	33.107	0.002	0.002	0.000	0.000	0.000
117	A	117	SER	0	0.013	-0.005	36.514	-0.004	-0.004	0.000	0.000	0.000
118	A	118	GLY	0	0.003	-0.007	36.902	-0.004	-0.004	0.000	0.000	0.000
119	A	119	LEU	0	-0.021	0.001	33.225	0.005	0.005	0.000	0.000	0.000
120	A	120	VAL	0	0.022	0.004	30.521	-0.004	-0.004	0.000	0.000	0.000
121	A	121	PHE	0	-0.020	-0.011	32.451	-0.005	-0.005	0.000	0.000	0.000
122	A	122	PRO	0	0.018	0.008	36.974	0.002	0.002	0.000	0.000	0.000
123	A	123	GLU	-1	-0.799	-0.894	40.081	0.031	0.031	0.000	0.000	0.000
124	A	124	LEU	0	-0.073	-0.023	34.226	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.036	-0.024	38.398	0.000	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.047	-0.032	33.709	0.003	0.003	0.000	0.000	0.000
127	A	127	GLU	-1	-0.898	-0.946	28.614	0.077	0.077	0.000	0.000	0.000
128	A	128	ILE	0	-0.062	-0.040	27.583	0.003	0.003	0.000	0.000	0.000
129	A	129	ASP	-1	-0.888	-0.938	22.943	0.160	0.160	0.000	0.000	0.000
130	A	130	ALA	0	-0.015	-0.009	24.075	0.002	0.002	0.000	0.000	0.000
131	A	131	TRP	0	0.020	0.016	17.327	0.017	0.017	0.000	0.000	0.000
132	A	132	ALA	0	0.037	-0.004	19.333	-0.018	-0.018	0.000	0.000	0.000
133	A	133	ARG	1	0.832	0.915	14.710	-0.290	-0.290	0.000	0.000	0.000
134	A	134	LEU	0	-0.009	-0.010	16.163	-0.020	-0.020	0.000	0.000	0.000
135	A	135	ASP	-1	-0.794	-0.880	14.897	0.222	0.222	0.000	0.000	0.000
136	A	136	ILE	0	-0.067	-0.013	17.368	-0.002	-0.002	0.000	0.000	0.000
137	A	137	ASP	-1	-0.842	-0.944	20.576	0.073	0.073	0.000	0.000	0.000
138	A	138	LEU	0	-0.048	-0.025	24.216	-0.001	-0.001	0.000	0.000	0.000
139	A	139	ALA	0	-0.040	-0.024	26.758	-0.004	-0.004	0.000	0.000	0.000
140	A	140	ASN	0	-0.074	-0.026	25.501	-0.011	-0.011	0.000	0.000	0.000
141	A	141	CYS	0	-0.051	-0.020	27.427	0.008	0.008	0.000	0.000	0.000
142	A	142	ASP	-1	-0.969	-0.970	27.005	0.092	0.092	0.000	0.000	0.000

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