FMO DATABASE

FMODB ID: G6KL1

Calculation Name: 2QGR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGR

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEE3

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1639834.756171
FMO2-HF: Nuclear repulsion	1576611.083998
FMO2-HF: Total energy	-63223.672174
FMO2-MP2: Total energy	-63410.431447

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:41:ASP)

Summations of interaction energy for fragment #1(A:41:ASP)

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.
-36.739	-34.966	-0.021	-1.035	-0.717	0.005

Interaction energy analysis for fragmet #1(A:41:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.974

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	43	THR	0	-0.067	-0.047	3.800	-2.512	-0.739	-0.021	-1.035	-0.717	0.005
4	A	44	PRO	0	-0.004	0.003	5.381	-2.209	-2.209	0.000	0.000	0.000	0.000
5	A	45	ALA	0	0.013	0.010	8.052	-1.992	-1.992	0.000	0.000	0.000	0.000
6	A	46	SER	0	0.021	0.002	11.672	-0.886	-0.886	0.000	0.000	0.000	0.000
7	A	47	TYR	0	0.074	0.033	13.566	-0.495	-0.495	0.000	0.000	0.000	0.000
8	A	48	ASN	0	0.034	0.011	14.318	-0.348	-0.348	0.000	0.000	0.000	0.000
9	A	49	LEU	0	-0.013	-0.008	16.237	-0.586	-0.586	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.048	0.020	17.843	-0.557	-0.557	0.000	0.000	0.000	0.000
11	A	51	VAL	0	0.002	0.010	18.827	-0.547	-0.547	0.000	0.000	0.000	0.000
12	A	52	ARG	1	0.894	0.930	15.387	-17.120	-17.120	0.000	0.000	0.000	0.000
13	A	53	ARG	1	0.879	0.947	20.760	-13.049	-13.049	0.000	0.000	0.000	0.000
14	A	54	ALA	0	0.034	0.011	23.409	-0.487	-0.487	0.000	0.000	0.000	0.000
15	A	55	ALA	0	-0.014	-0.005	23.444	-0.364	-0.364	0.000	0.000	0.000	0.000
16	A	56	PRO	0	-0.031	-0.012	23.961	-0.301	-0.301	0.000	0.000	0.000	0.000
17	A	57	ALA	0	0.002	0.014	26.956	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	58	VAL	0	-0.044	-0.010	28.427	-0.386	-0.386	0.000	0.000	0.000	0.000
19	A	59	VAL	0	-0.019	-0.007	30.151	0.142	0.142	0.000	0.000	0.000	0.000
20	A	60	ASN	0	-0.012	0.005	30.673	0.065	0.065	0.000	0.000	0.000	0.000
21	A	61	VAL	0	0.006	-0.005	34.485	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	62	TYR	0	-0.034	-0.026	34.313	0.119	0.119	0.000	0.000	0.000	0.000
23	A	63	ASN	0	0.065	0.012	40.580	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.871	0.961	43.726	-6.747	-6.747	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.027	0.011	45.918	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	80	GLY	0	0.033	0.006	37.319	0.013	0.013	0.000	0.000	0.000	0.000
27	A	81	SER	0	-0.005	0.008	33.265	0.269	0.269	0.000	0.000	0.000	0.000
28	A	82	GLY	0	0.034	0.029	34.249	-0.310	-0.310	0.000	0.000	0.000	0.000
29	A	83	VAL	0	-0.006	0.000	32.473	0.334	0.334	0.000	0.000	0.000	0.000
30	A	84	ILE	0	-0.004	0.008	32.946	-0.328	-0.328	0.000	0.000	0.000	0.000
31	A	85	MET	0	-0.028	-0.006	34.194	0.275	0.275	0.000	0.000	0.000	0.000
32	A	86	ASP	-1	-0.756	-0.901	35.925	7.581	7.581	0.000	0.000	0.000	0.000
33	A	87	GLN	0	0.039	-0.006	34.787	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	88	ARG	1	0.870	0.950	38.525	-7.010	-7.010	0.000	0.000	0.000	0.000
35	A	89	GLY	0	0.038	0.039	39.547	-0.164	-0.164	0.000	0.000	0.000	0.000
36	A	90	TYR	0	-0.040	-0.011	40.569	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	91	ILE	0	0.012	-0.002	36.866	0.218	0.218	0.000	0.000	0.000	0.000
38	A	92	ILE	0	0.004	0.014	37.938	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	93	THR	0	0.033	-0.007	37.696	0.191	0.191	0.000	0.000	0.000	0.000
40	A	94	ASN	0	0.003	-0.023	39.106	0.049	0.049	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.958	0.982	41.508	-6.309	-6.309	0.000	0.000	0.000	0.000
42	A	96	HIS	1	0.801	0.906	40.013	-7.505	-7.505	0.000	0.000	0.000	0.000
43	A	97	VAL	0	-0.014	-0.002	39.718	0.007	0.007	0.000	0.000	0.000	0.000
44	A	98	ILE	0	-0.011	-0.014	42.773	0.007	0.007	0.000	0.000	0.000	0.000
45	A	99	ASN	0	-0.062	-0.035	45.528	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	100	ASP	-1	-0.923	-0.946	48.453	6.005	6.005	0.000	0.000	0.000	0.000
47	A	101	ALA	0	-0.034	-0.008	46.859	0.067	0.067	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.882	-0.924	48.613	6.059	6.059	0.000	0.000	0.000	0.000
49	A	103	GLN	0	0.010	-0.014	47.112	0.045	0.045	0.000	0.000	0.000	0.000
50	A	104	ILE	0	0.021	0.022	42.522	0.158	0.158	0.000	0.000	0.000	0.000
51	A	105	ILE	0	-0.021	-0.004	39.417	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	106	VAL	0	0.001	0.001	36.270	0.121	0.121	0.000	0.000	0.000	0.000
53	A	107	ALA	0	-0.020	-0.006	34.183	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	108	LEU	0	0.026	0.000	31.426	0.164	0.164	0.000	0.000	0.000	0.000
55	A	109	GLN	0	0.000	-0.007	26.436	0.205	0.205	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.878	-0.920	27.634	9.778	9.778	0.000	0.000	0.000	0.000
57	A	111	GLY	0	0.027	0.020	29.021	0.020	0.020	0.000	0.000	0.000	0.000
58	A	112	ARG	1	0.771	0.881	31.755	-9.284	-9.284	0.000	0.000	0.000	0.000
59	A	113	VAL	0	0.001	-0.002	34.791	0.074	0.074	0.000	0.000	0.000	0.000
60	A	114	PHE	0	-0.041	-0.022	36.320	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	115	GLU	-1	-0.914	-0.957	40.516	6.571	6.571	0.000	0.000	0.000	0.000
62	A	116	ALA	0	-0.074	-0.040	41.878	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	117	LEU	0	0.014	0.006	43.776	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	118	LEU	0	0.006	-0.008	45.964	0.132	0.132	0.000	0.000	0.000	0.000
65	A	119	VAL	0	-0.049	-0.019	45.962	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	120	GLY	0	0.048	0.022	47.665	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	121	SER	0	-0.052	-0.035	47.170	0.148	0.148	0.000	0.000	0.000	0.000
68	A	122	ASP	-1	-0.829	-0.931	47.157	6.194	6.194	0.000	0.000	0.000	0.000
69	A	123	SER	0	-0.047	-0.044	47.668	0.085	0.085	0.000	0.000	0.000	0.000
70	A	124	LEU	0	-0.044	0.002	48.507	0.033	0.033	0.000	0.000	0.000	0.000
71	A	125	THR	0	-0.014	-0.013	43.943	0.107	0.107	0.000	0.000	0.000	0.000
72	A	126	ASP	-1	-0.758	-0.885	42.910	7.282	7.282	0.000	0.000	0.000	0.000
73	A	127	LEU	0	0.011	0.023	40.121	0.177	0.177	0.000	0.000	0.000	0.000
74	A	128	ALA	0	-0.010	-0.020	42.634	-0.232	-0.232	0.000	0.000	0.000	0.000
75	A	129	VAL	0	0.001	0.017	42.360	0.209	0.209	0.000	0.000	0.000	0.000
76	A	130	LEU	0	0.002	0.002	40.675	-0.171	-0.171	0.000	0.000	0.000	0.000
77	A	131	LYS	1	0.875	0.920	42.859	-6.765	-6.765	0.000	0.000	0.000	0.000
78	A	132	ILE	0	0.037	0.034	38.079	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	133	ASN	0	0.005	-0.017	42.480	0.093	0.093	0.000	0.000	0.000	0.000
80	A	134	ALA	0	0.031	0.019	40.437	0.118	0.118	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.019	-0.002	38.754	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	136	GLY	0	-0.016	-0.013	38.482	0.060	0.060	0.000	0.000	0.000	0.000
83	A	137	GLY	0	0.019	0.019	34.441	0.147	0.147	0.000	0.000	0.000	0.000
84	A	138	LEU	0	-0.008	-0.009	34.121	0.119	0.119	0.000	0.000	0.000	0.000
85	A	139	PRO	0	-0.001	0.012	29.456	0.050	0.050	0.000	0.000	0.000	0.000
86	A	140	THR	0	0.008	0.001	31.137	-0.155	-0.155	0.000	0.000	0.000	0.000
87	A	141	ILE	0	0.004	-0.005	28.913	0.361	0.361	0.000	0.000	0.000	0.000
88	A	142	PRO	0	-0.012	-0.001	26.827	-0.269	-0.269	0.000	0.000	0.000	0.000
89	A	143	ILE	0	0.042	0.026	30.041	0.025	0.025	0.000	0.000	0.000	0.000
90	A	144	ASN	0	-0.010	-0.015	30.622	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	145	ALA	0	0.023	0.014	33.451	0.008	0.008	0.000	0.000	0.000	0.000
92	A	146	ARG	1	0.941	0.972	35.013	-8.277	-8.277	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.805	0.891	28.751	-10.222	-10.222	0.000	0.000	0.000	0.000
94	A	148	VAL	0	0.002	-0.010	33.573	-0.184	-0.184	0.000	0.000	0.000	0.000
95	A	149	PRO	0	-0.029	-0.020	32.545	0.187	0.187	0.000	0.000	0.000	0.000
96	A	150	HIS	0	0.012	0.027	31.688	-0.431	-0.431	0.000	0.000	0.000	0.000
97	A	151	ILE	0	-0.003	-0.009	31.768	0.195	0.195	0.000	0.000	0.000	0.000
98	A	152	GLY	0	0.004	0.006	29.215	0.031	0.031	0.000	0.000	0.000	0.000
99	A	153	ASP	-1	-0.904	-0.945	27.084	10.686	10.686	0.000	0.000	0.000	0.000
100	A	154	VAL	0	0.009	-0.001	21.426	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	155	VAL	0	-0.069	-0.038	24.799	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	156	LEU	0	-0.042	-0.026	20.626	0.350	0.350	0.000	0.000	0.000	0.000
103	A	157	ALA	0	0.028	0.008	24.757	-0.436	-0.436	0.000	0.000	0.000	0.000
104	A	158	ILE	0	-0.047	-0.018	25.106	0.294	0.294	0.000	0.000	0.000	0.000
105	A	159	GLY	0	0.031	-0.007	27.480	-0.439	-0.439	0.000	0.000	0.000	0.000
106	A	160	ASN	0	-0.005	0.015	29.083	0.219	0.219	0.000	0.000	0.000	0.000
107	A	161	PRO	0	-0.027	-0.039	28.915	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	162	TYR	0	0.031	0.001	31.848	0.011	0.011	0.000	0.000	0.000	0.000
109	A	163	ASN	0	-0.057	-0.018	33.317	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	164	LEU	0	0.039	0.027	27.108	0.299	0.299	0.000	0.000	0.000	0.000
111	A	165	GLY	0	0.051	0.019	27.749	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	166	GLN	0	-0.038	-0.001	24.189	-0.197	-0.197	0.000	0.000	0.000	0.000
113	A	167	THR	0	-0.022	-0.018	24.443	0.488	0.488	0.000	0.000	0.000	0.000
114	A	168	ILE	0	-0.037	-0.023	21.388	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	169	THR	0	-0.020	0.001	22.460	0.462	0.462	0.000	0.000	0.000	0.000
116	A	170	GLN	0	-0.006	-0.017	20.561	0.070	0.070	0.000	0.000	0.000	0.000
117	A	171	GLY	0	0.057	0.038	23.299	-0.167	-0.167	0.000	0.000	0.000	0.000
118	A	172	ILE	0	-0.020	-0.019	25.119	0.358	0.358	0.000	0.000	0.000	0.000
119	A	173	ILE	0	-0.042	-0.005	27.601	-0.319	-0.319	0.000	0.000	0.000	0.000
120	A	174	SER	0	0.008	-0.006	31.069	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	175	ALA	0	0.023	-0.002	33.319	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	176	THR	0	-0.003	-0.016	36.083	0.158	0.158	0.000	0.000	0.000	0.000
123	A	177	GLY	0	0.014	0.037	38.482	-0.228	-0.228	0.000	0.000	0.000	0.000
124	A	189	PHE	0	-0.035	-0.040	40.275	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	190	LEU	0	-0.009	-0.005	33.549	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	191	GLN	0	-0.022	0.010	35.862	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	192	THR	0	0.003	-0.007	29.887	0.239	0.239	0.000	0.000	0.000	0.000
128	A	193	ASP	-1	-0.807	-0.902	28.407	10.540	10.540	0.000	0.000	0.000	0.000
129	A	194	ALA	0	-0.002	0.019	27.487	0.221	0.221	0.000	0.000	0.000	0.000
130	A	195	SER	0	-0.010	-0.018	27.800	-0.354	-0.354	0.000	0.000	0.000	0.000
131	A	196	ILE	0	-0.007	0.005	29.534	0.126	0.126	0.000	0.000	0.000	0.000
132	A	197	ASN	0	0.008	-0.012	32.389	-0.331	-0.331	0.000	0.000	0.000	0.000
133	A	198	HIS	0	0.060	0.008	34.627	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	199	GLY	0	-0.009	0.030	32.872	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	200	ASN	0	0.036	0.000	29.387	-0.296	-0.296	0.000	0.000	0.000	0.000
136	A	201	SER	0	-0.039	-0.004	32.435	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	202	GLY	0	0.052	0.032	35.905	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	203	GLY	0	-0.033	-0.021	32.089	0.002	0.002	0.000	0.000	0.000	0.000
139	A	204	ALA	0	-0.014	-0.008	29.401	-0.192	-0.192	0.000	0.000	0.000	0.000
140	A	205	LEU	0	0.013	0.020	28.571	0.228	0.228	0.000	0.000	0.000	0.000
141	A	206	VAL	0	0.025	0.026	24.847	-0.239	-0.239	0.000	0.000	0.000	0.000
142	A	207	ASN	0	0.096	0.044	25.799	0.491	0.491	0.000	0.000	0.000	0.000
143	A	208	SER	0	0.023	0.003	20.530	0.064	0.064	0.000	0.000	0.000	0.000
144	A	209	LEU	0	-0.036	-0.014	21.174	0.530	0.530	0.000	0.000	0.000	0.000
145	A	210	GLY	0	0.017	-0.003	23.565	0.086	0.086	0.000	0.000	0.000	0.000
146	A	211	GLU	-1	-0.811	-0.878	24.933	10.041	10.041	0.000	0.000	0.000	0.000
147	A	212	LEU	0	-0.020	-0.019	28.461	0.092	0.092	0.000	0.000	0.000	0.000
148	A	213	MET	0	-0.027	-0.032	29.559	-0.212	-0.212	0.000	0.000	0.000	0.000
149	A	214	GLY	0	-0.002	-0.016	32.131	-0.324	-0.324	0.000	0.000	0.000	0.000
150	A	215	ILE	0	-0.016	0.001	33.199	0.220	0.220	0.000	0.000	0.000	0.000
151	A	216	ASN	0	-0.004	0.003	30.639	-0.214	-0.214	0.000	0.000	0.000	0.000
152	A	217	THR	0	0.015	0.001	34.977	-0.161	-0.161	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.015	0.000	37.401	0.071	0.071	0.000	0.000	0.000	0.000
154	A	231	GLY	0	-0.003	-0.006	35.697	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	232	ILE	0	-0.042	-0.017	33.328	0.262	0.262	0.000	0.000	0.000	0.000
156	A	233	GLY	0	0.028	0.026	33.871	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	234	PHE	0	0.005	-0.021	34.893	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	235	ALA	0	0.012	0.018	34.262	0.064	0.064	0.000	0.000	0.000	0.000
159	A	236	ILE	0	-0.029	-0.014	36.388	-0.191	-0.191	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.026	0.016	36.888	0.165	0.165	0.000	0.000	0.000	0.000
161	A	238	PHE	0	0.022	0.007	34.668	-0.215	-0.215	0.000	0.000	0.000	0.000
162	A	239	GLN	0	0.002	0.009	37.010	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	240	LEU	0	-0.033	-0.016	39.867	-0.193	-0.193	0.000	0.000	0.000	0.000
164	A	241	ALA	0	0.042	0.009	38.934	-0.170	-0.170	0.000	0.000	0.000	0.000
165	A	242	THR	0	0.005	0.007	39.051	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	243	LYS	1	0.948	0.978	41.430	-6.829	-6.829	0.000	0.000	0.000	0.000
167	A	244	ILE	0	-0.015	-0.015	43.930	-0.141	-0.141	0.000	0.000	0.000	0.000
168	A	245	MET	0	0.012	0.019	40.730	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	246	ASP	-1	-0.867	-0.940	44.409	6.799	6.799	0.000	0.000	0.000	0.000
170	A	247	LYS	1	0.845	0.936	46.632	-6.016	-6.016	0.000	0.000	0.000	0.000
171	A	248	LEU	0	0.003	-0.006	46.059	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	249	ILE	0	-0.042	0.005	45.240	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	250	ARG	1	0.892	0.949	49.663	-5.856	-5.856	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ASP)