FMO DATABASE

FMODB ID: G6J31

Calculation Name: 2QQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K5J5

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1312736.183596
FMO2-HF: Nuclear repulsion	1255868.768122
FMO2-HF: Total energy	-56867.415474
FMO2-MP2: Total energy	-57031.428543

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.
-5.971	-1.707	6.942	-2.095	-9.112	-0.01

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 : -0.028 / q_NPA : -0.012

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	HIS	0	0.025	-0.004	2.872	-3.408	-1.267	0.452	-1.219	-1.374	-0.003
4	A	4	ASP	-1	-0.789	-0.881	4.993	-0.311	-0.131	-0.001	-0.010	-0.169	0.000
5	A	5	VAL	0	0.021	0.011	2.335	-1.079	0.105	1.230	-0.573	-1.841	-0.003
6	A	6	LYS	1	0.810	0.884	2.655	-1.973	-0.649	4.177	-1.809	-3.692	0.000
7	A	7	GLU	-1	-0.846	-0.921	3.470	1.586	0.048	0.068	1.869	-0.400	-0.001
8	A	8	LEU	0	-0.021	0.004	6.194	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.006	-0.003	3.012	-0.804	-0.139	1.019	-0.332	-1.352	-0.003
10	A	10	GLU	-1	-0.847	-0.916	6.178	0.550	0.550	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.004	8.311	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.002	-0.009	9.103	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.001	-0.011	8.662	-0.251	-0.251	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.853	-0.899	12.050	0.181	0.181	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.770	-0.864	14.560	0.254	0.254	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.033	-0.002	14.026	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.021	0.013	15.987	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.009	-0.006	17.804	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	GLH	0	0.017	-0.029	19.544	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.020	-0.017	17.424	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.060	-0.044	22.030	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.040	0.024	23.906	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.011	-0.001	23.151	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.033	-0.016	25.024	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.025	0.006	27.972	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.014	-0.037	28.296	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.009	-0.008	30.846	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.001	-0.009	32.199	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.026	0.020	33.592	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.038	0.022	35.358	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.025	0.002	36.753	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.025	-0.029	37.469	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.008	0.028	39.625	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.009	0.004	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.051	0.016	45.070	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.016	-0.007	47.735	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.055	0.022	45.017	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.832	0.916	41.862	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.025	-0.027	43.587	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.034	-0.008	43.041	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.049	0.006	39.963	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.790	0.895	38.932	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.028	-0.023	38.388	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.026	0.031	34.741	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.055	0.017	34.550	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.828	-0.925	33.542	0.066	0.066	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.111	-0.057	33.599	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.783	-0.882	30.420	0.089	0.089	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.058	-0.021	29.046	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.003	-0.006	27.951	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.798	-0.842	27.304	0.124	0.124	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.719	-0.828	24.542	0.148	0.148	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.048	-0.034	23.189	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.004	0.009	22.934	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.774	0.877	20.914	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.003	-0.004	18.885	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	-0.003	17.929	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.045	-0.001	16.265	0.033	0.033	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	0.004	14.752	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.008	-0.004	13.337	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.921	-0.973	13.220	0.278	0.278	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.821	0.916	10.858	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.018	-0.006	8.174	0.074	0.074	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.948	0.976	8.405	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.101	-0.065	9.502	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.041	-0.017	5.713	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.030	-0.006	4.644	-0.306	-0.091	-0.001	-0.010	-0.204	0.000
68	A	68	GLY	0	0.000	0.003	5.621	0.292	0.390	-0.001	-0.009	-0.088	0.000
69	A	69	THR	0	-0.044	-0.036	6.308	-0.575	-0.580	-0.001	-0.002	0.008	0.000
70	A	70	PRO	0	-0.013	-0.004	9.368	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.013	0.015	12.100	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.015	-0.016	14.153	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.040	-0.011	16.515	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.008	0.011	18.241	0.026	0.026	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.003	18.506	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.915	0.968	21.718	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.075	0.042	25.371	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.756	0.882	28.021	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.080	-0.046	30.852	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.003	-0.013	34.190	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.856	-0.898	36.984	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.834	-0.920	40.367	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.026	-0.022	40.004	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.799	0.881	40.097	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.794	-0.894	37.512	0.039	0.039	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.082	-0.018	35.917	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	0.007	35.070	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.821	-0.900	34.935	0.043	0.043	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.066	-0.082	31.911	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.035	0.021	30.525	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.842	0.886	30.055	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.066	-0.041	27.444	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.035	0.017	26.210	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.800	-0.872	25.281	0.118	0.118	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.006	-0.005	25.525	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.888	-0.934	23.015	0.105	0.105	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.006	-0.008	20.724	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.040	0.032	20.825	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.921	0.962	21.423	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.784	0.883	17.543	-0.161	-0.161	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.035	0.001	16.874	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.820	-0.904	17.464	0.110	0.110	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.796	0.901	12.215	-0.155	-0.155	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.717	0.823	11.641	-0.304	-0.304	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.821	0.908	13.501	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.818	-0.904	15.755	0.093	0.093	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.024	-0.006	9.364	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.014	0.002	11.341	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.019	0.008	12.405	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.069	-0.043	13.011	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.047	-0.021	7.130	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.076	-0.037	10.627	0.077	0.077	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.010	0.009	6.942	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.021	-0.007	12.976	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.795	-0.860	15.009	0.283	0.283	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.026	0.019	11.409	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.015	0.001	15.364	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.045	0.022	17.211	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.857	0.918	18.050	-0.177	-0.177	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.012	-0.007	14.177	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.917	-0.965	18.760	0.119	0.119	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.890	-0.929	21.990	0.128	0.128	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.024	-0.010	17.801	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.022	0.003	19.843	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.007	0.008	23.499	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	ASH	0	-0.082	-0.081	25.709	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.768	-0.915	23.301	0.135	0.135	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.056	-0.040	26.694	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.022	-0.001	29.042	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.815	0.906	27.449	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.038	-0.014	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.875	-0.924	31.611	0.058	0.058	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.880	-0.925	34.524	0.051	0.051	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.032	-0.017	32.162	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.773	-0.856	35.007	0.051	0.051	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.780	0.863	36.271	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.043	-0.019	38.057	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.056	-0.011	36.678	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.098	-0.030	39.747	-0.006	-0.006	0.000	0.000	0.000	0.000

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