FMO DATABASE

FMODB ID: QV7RY

Calculation Name: 2QGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGX

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Z7E8

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1557202.854308
FMO2-HF: Nuclear repulsion	1495691.749643
FMO2-HF: Total energy	-61511.104665
FMO2-MP2: Total energy	-61692.106277

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-16.149	-9.791	3.262	-3.912	-5.71	0.026

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.010

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	4	GLN	0	0.034	0.019	2.604	-5.620	-2.729	0.925	-1.562	-2.254	0.010
4	A	5	ALA	0	0.026	0.014	2.329	-7.222	-5.210	2.323	-1.767	-2.568	0.017
5	A	6	THR	0	0.028	0.001	3.092	-1.451	-0.494	0.009	-0.373	-0.594	0.000
6	A	7	ASP	-1	-0.919	-0.962	5.650	0.679	0.679	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.822	0.924	7.000	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.012	-0.011	6.668	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.010	-0.004	8.896	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.867	0.933	11.549	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.778	-0.905	12.688	-0.218	-0.218	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.032	0.021	14.036	0.018	0.018	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.907	0.964	15.794	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.833	-0.910	17.046	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.008	-0.002	17.257	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.006	0.015	18.109	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.824	0.888	19.733	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.023	0.029	23.132	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.030	-0.020	25.026	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.024	-0.010	25.405	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.002	0.009	23.220	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.864	0.944	26.020	0.032	0.032	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.004	0.012	28.894	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.004	-0.008	29.621	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.083	0.022	27.915	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.092	-0.038	21.723	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.023	0.018	24.234	0.014	0.014	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.009	-0.015	17.515	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.913	-0.944	19.769	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.025	-0.008	13.492	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.021	0.021	16.304	0.041	0.041	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.019	-0.029	15.786	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.900	-0.932	15.235	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.050	-0.018	11.368	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.017	0.001	7.672	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.058	-0.054	3.535	-1.277	-0.821	0.006	-0.210	-0.252	-0.001
37	A	38	ASP	-1	-0.895	-0.947	9.815	-0.550	-0.550	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.009	0.006	12.149	0.116	0.116	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.024	-0.004	16.216	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.003	0.006	18.733	0.025	0.025	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.852	0.954	21.436	0.159	0.159	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.024	-0.005	24.709	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.036	-0.026	27.429	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.933	0.982	30.301	0.083	0.083	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.013	0.014	31.058	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.861	-0.959	32.057	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.034	-0.040	34.353	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.936	-0.949	37.441	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.018	-0.017	36.867	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.002	-0.018	39.249	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.012	0.012	32.180	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.010	0.016	36.637	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.015	0.006	37.439	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.762	-0.849	37.894	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.012	-0.012	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.001	0.007	37.168	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.033	-0.015	40.257	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.103	-0.049	34.357	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.858	0.935	36.115	0.079	0.079	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.936	-0.942	38.483	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.934	0.971	41.841	0.075	0.075	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.970	-0.992	37.238	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.032	-0.005	35.579	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.005	-0.006	32.850	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.810	-0.926	34.272	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.037	0.003	28.203	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.005	0.020	26.704	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.065	-0.032	24.001	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.016	0.004	21.587	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.075	-0.051	17.290	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.018	0.004	14.808	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.035	0.026	13.309	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.004	-0.016	8.744	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.966	0.963	7.771	0.879	0.879	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.922	-0.946	8.386	-1.282	-1.282	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.004	0.001	7.235	-0.379	-0.379	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.043	0.074	7.625	0.187	0.187	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.068	-0.065	6.075	-0.535	-0.535	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.017	-0.013	4.757	0.269	0.311	-0.001	0.000	-0.042	0.000
80	A	81	ASP	-1	-0.902	-0.952	9.831	-0.786	-0.786	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.024	-0.027	11.708	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.018	0.005	12.703	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.009	-0.003	13.669	0.106	0.106	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.012	0.010	15.992	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.888	0.953	18.790	0.357	0.357	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.011	-0.009	21.962	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.074	-0.045	23.034	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.084	-0.018	25.716	0.020	0.020	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.110	0.044	28.753	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.012	-0.011	31.016	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.002	0.003	30.086	0.009	0.009	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.010	0.006	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.050	0.021	34.704	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.010	-0.006	31.855	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.031	-0.022	28.961	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.015	0.013	28.075	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.002	-0.001	26.081	0.014	0.014	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.010	-0.009	29.111	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.006	-0.031	27.635	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.035	0.021	26.188	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.009	0.021	23.477	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.044	0.024	22.404	0.025	0.025	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.045	-0.015	24.068	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.005	-0.002	21.922	0.026	0.026	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.867	-0.935	23.667	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.020	0.017	19.559	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.038	-0.013	17.910	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.026	0.000	19.304	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.947	0.953	15.364	0.639	0.639	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.009	-0.010	18.539	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.028	0.021	20.335	0.032	0.032	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.044	-0.013	12.414	0.059	0.059	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.046	0.013	15.985	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.013	0.000	11.125	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.004	-0.009	12.944	0.037	0.037	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.058	-0.006	15.621	0.044	0.044	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.024	0.023	15.264	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.017	0.011	13.606	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.805	-0.922	16.677	-0.126	-0.126	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.067	-0.043	19.321	0.009	0.009	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.031	0.022	16.990	0.008	0.008	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.021	0.016	19.183	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	MET	0	0.010	0.005	21.821	0.017	0.017	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.036	0.008	23.233	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.016	0.026	20.728	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.008	-0.007	25.071	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.005	0.015	27.699	0.011	0.011	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.027	-0.029	26.860	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.023	-0.009	27.308	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.069	0.036	30.541	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.951	0.967	32.338	0.136	0.136	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.034	-0.017	33.020	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.858	0.922	34.379	0.102	0.102	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.035	0.030	32.833	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.759	0.846	34.904	0.103	0.103	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.044	0.024	34.867	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.021	-0.007	36.101	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.018	-0.031	37.700	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.025	0.008	39.842	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.025	-0.013	36.212	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.104	0.054	35.571	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LYS	1	1.028	0.979	30.439	0.124	0.124	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.016	0.013	30.488	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.028	-0.008	31.178	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.016	0.008	27.337	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.031	0.012	25.912	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.043	0.018	18.447	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.018	0.001	22.626	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.915	0.965	24.536	0.184	0.184	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.014	0.008	22.608	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.062	0.022	17.314	0.010	0.010	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.021	-0.003	22.227	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.035	0.002	25.318	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.014	-0.008	19.316	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.916	0.956	22.032	0.339	0.339	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.027	-0.014	23.928	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.070	-0.006	23.595	0.011	0.011	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.027	0.000	21.395	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)