FMO DATABASE

FMODB ID: Z634N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1078949.997476
FMO2-HF: Nuclear repulsion	1025121.772723
FMO2-HF: Total energy	-53828.224752
FMO2-MP2: Total energy	-53983.357992

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.
-0.7	2.194	0.259	-1.11	-2.044	-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 : -0.014 / q_NPA : -0.022

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	0.005	0.005	2.941	-1.699	1.195	0.259	-1.110	-2.044	-0.004
4	A	4	VAL	0	-0.003	-0.002	5.542	0.189	0.189	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.012	0.001	8.960	0.031	0.031	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.004	-0.020	12.023	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.926	-0.961	14.976	0.071	0.071	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.032	0.000	17.980	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.023	-0.015	18.258	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.872	-0.947	15.244	0.477	0.477	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.007	0.010	17.065	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.885	-0.960	15.742	0.330	0.330	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	0.017	12.474	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.934	-0.979	12.812	0.210	0.210	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.848	0.918	15.355	-0.285	-0.285	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.018	-0.004	10.717	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.003	0.011	10.065	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.930	0.953	12.258	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.828	-0.911	14.895	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.011	0.009	10.788	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.004	0.017	13.628	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.028	-0.025	15.382	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.008	0.005	15.896	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.013	0.012	14.860	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.005	-0.029	16.967	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.022	0.011	20.130	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.016	-0.005	19.219	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.890	0.956	18.921	0.157	0.157	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.059	-0.044	20.643	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.050	0.044	24.540	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.905	-0.963	25.735	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.072	-0.042	25.805	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.842	-0.915	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.879	0.945	25.367	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.973	0.993	29.580	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.880	-0.935	31.149	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.031	-0.024	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.021	0.012	34.668	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.009	0.002	38.208	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.026	-0.002	40.444	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.007	-0.002	42.821	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.863	0.913	41.719	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.013	0.023	47.586	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.832	-0.932	50.719	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.933	-0.953	50.196	0.033	0.033	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.035	-0.024	45.766	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.017	0.020	45.501	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.054	-0.028	40.711	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.015	-0.013	43.650	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.014	-0.004	42.214	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.026	-0.009	41.757	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.035	-0.011	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.025	0.014	32.970	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.063	0.022	33.325	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.028	0.000	28.770	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.032	0.021	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.037	0.006	28.825	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.877	0.932	24.250	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.055	0.039	31.184	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.039	-0.006	33.026	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.002	-0.007	33.766	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.100	-0.062	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.030	-0.028	33.554	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.023	0.010	29.554	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.017	-0.012	32.304	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.006	-0.002	35.513	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.005	0.000	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.010	41.477	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.044	0.017	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.931	-0.973	47.033	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.029	0.016	49.152	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.012	0.001	49.651	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.878	0.936	45.153	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.011	-0.003	50.764	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.008	-0.001	52.100	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.014	0.005	51.276	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.032	0.018	47.153	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.046	0.018	44.770	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.005	-0.008	45.402	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.986	1.015	47.377	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.011	-0.007	43.016	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.012	0.001	41.075	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.025	0.021	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.029	-0.018	45.366	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.019	0.010	40.098	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.766	-0.842	41.616	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.939	-0.963	43.188	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.857	-0.920	40.437	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.019	-0.006	39.312	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.851	0.901	40.558	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.915	0.971	43.345	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.685	0.822	35.750	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.025	0.026	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.105	-0.038	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.025	-0.006	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.011	38.604	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.043	-0.008	37.185	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.014	-0.020	29.023	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.019	-0.004	34.932	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.815	-0.876	31.436	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.013	-0.001	34.450	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.060	0.036	33.945	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.001	0.003	36.344	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.073	0.024	39.941	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.793	-0.884	42.801	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.042	-0.013	40.586	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.036	0.020	39.860	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.868	0.920	42.125	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.098	-0.053	44.622	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.002	-0.012	38.503	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.849	-0.944	43.335	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.889	0.948	45.304	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.061	-0.037	44.259	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.029	0.012	46.373	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.089	-0.036	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.015	-0.005	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.930	0.957	38.939	0.033	0.033	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.004	0.000	33.757	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.021	0.016	34.031	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.049	-0.029	34.015	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.008	0.009	28.321	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.007	0.022	32.583	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.002	-0.004	33.640	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.019	-0.018	30.592	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.030	0.013	31.403	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.034	-0.028	33.346	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.018	-0.009	36.010	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.002	0.022	36.349	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.014	0.007	35.018	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.020	0.016	29.671	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.043	-0.027	33.803	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	TRP	0	0.045	0.027	28.561	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.047	-0.027	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.845	-0.933	36.588	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.855	0.917	38.330	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.959	0.994	37.149	0.042	0.042	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.045	-0.024	40.604	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)