FMO DATABASE

FMODB ID: R9R78

Calculation Name: 2G3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G3A

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CXI0

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:

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1079993.276939
FMO2-HF: Nuclear repulsion	1026164.492677
FMO2-HF: Total energy	-53828.784262
FMO2-MP2: Total energy	-53983.944553

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.
-1.631	1.712	0.539	-1.294	-2.589	-0.005

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 : -0.016 / 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	3	PHE	0	0.009	0.006	3.009	-2.652	0.630	0.540	-1.290	-2.533	-0.005
4	A	4	VAL	0	-0.002	-0.004	5.253	0.225	0.286	-0.001	-0.004	-0.056	0.000
5	A	5	LEU	0	-0.014	0.001	8.648	0.037	0.037	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.000	-0.015	11.688	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.917	-0.956	14.623	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.032	-0.005	17.619	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.026	-0.016	17.890	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.835	-0.924	15.227	0.446	0.446	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.014	0.009	16.776	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.883	-0.956	15.601	0.303	0.303	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	0.000	12.153	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.877	-0.942	12.514	0.156	0.156	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.783	0.875	15.045	-0.237	-0.237	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.008	0.004	10.459	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.014	0.004	9.721	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.868	0.917	11.949	-0.186	-0.186	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.799	-0.885	14.331	0.145	0.145	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.022	0.012	10.371	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.019	0.024	13.244	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.003	-0.001	14.849	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.003	0.005	15.495	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.016	0.011	14.330	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.057	-0.060	16.450	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.011	0.017	19.568	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.017	-0.006	18.748	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.882	0.950	18.225	0.195	0.195	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.054	-0.044	20.168	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.049	0.045	24.035	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.912	-0.959	25.199	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.047	-0.033	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.862	-0.928	27.342	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.781	0.889	26.779	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.935	0.972	29.169	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.819	-0.898	30.498	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.011	-0.007	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.019	0.010	34.091	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.005	0.006	37.890	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.009	0.012	40.251	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.000	-0.012	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.866	0.911	41.342	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.011	-0.002	47.270	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.863	-0.941	50.404	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.884	-0.903	49.487	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.029	-0.022	45.638	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.023	0.008	45.203	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.060	-0.032	40.459	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.008	-0.008	43.334	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.004	-0.007	41.887	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.027	-0.011	41.429	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.035	-0.013	37.706	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.022	0.011	32.634	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.070	0.025	33.000	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.042	-0.006	28.174	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.042	0.032	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.039	0.008	28.270	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.879	0.933	23.560	0.049	0.049	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.050	0.036	30.580	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.044	-0.008	32.391	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.012	-0.010	33.227	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.076	-0.037	29.425	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.035	-0.031	33.233	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.021	0.010	28.614	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.021	-0.012	31.976	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.004	-0.005	35.180	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.001	0.005	38.950	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.008	41.134	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.053	0.016	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.859	-0.921	46.704	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.025	0.010	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.008	0.009	49.322	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.824	0.903	44.905	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.009	-0.003	50.396	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.008	-0.014	51.732	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.012	0.005	50.926	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.026	0.015	47.001	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.051	0.021	44.346	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.013	-0.004	45.071	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.980	1.010	47.048	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	-0.003	42.516	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.011	0.001	40.729	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.026	0.022	43.472	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.029	-0.019	45.077	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.016	0.010	39.783	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.756	-0.823	41.302	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.876	-0.917	42.848	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.806	-0.894	39.959	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.018	-0.002	38.845	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.861	0.909	40.071	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.852	0.920	42.783	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.659	0.801	35.190	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.022	0.022	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.108	-0.040	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.027	-0.006	37.377	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.014	0.013	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.047	-0.013	36.753	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.005	-0.013	28.604	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.023	-0.007	34.606	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.826	-0.895	31.053	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.001	-0.007	34.118	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.075	0.042	33.587	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.005	0.000	36.001	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.092	0.027	39.587	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.797	-0.878	42.456	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.037	-0.011	40.259	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.030	0.020	39.429	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.883	0.923	41.789	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.096	-0.043	44.408	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.018	0.004	37.977	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.760	-0.871	42.982	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.854	0.917	44.989	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.056	-0.050	43.799	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.030	0.009	46.027	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.080	-0.034	38.397	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.026	0.013	40.607	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.798	0.864	38.621	0.040	0.040	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.010	-0.010	32.980	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.025	0.020	33.717	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.052	-0.031	33.704	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.007	0.018	27.971	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.005	0.021	32.284	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.003	-0.005	33.332	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.031	-0.012	30.207	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.026	0.011	31.154	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.027	-0.031	33.012	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.008	-0.004	35.668	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.030	0.015	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.040	0.020	34.695	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.009	0.001	29.344	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.042	-0.027	33.473	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	TRP	0	0.051	0.028	28.366	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.047	-0.030	34.319	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.796	-0.886	36.203	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.830	0.910	37.855	0.024	0.024	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.908	0.950	36.674	0.054	0.054	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.034	-0.025	40.294	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:1:MET)