FMO DATABASE

FMODB ID: 85Z8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1640153.691852
FMO2-HF: Nuclear repulsion	1576929.471906
FMO2-HF: Total energy	-63224.219946
FMO2-MP2: Total energy	-63410.873118

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.
-37.006	-35.242	-0.021	-1.058	-0.685	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 : -0.962 / q_NPA : -0.984

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	-0.059	-0.036	3.800	-2.428	-0.664	-0.021	-1.058	-0.685	0.005
4	A	44	PRO	0	0.002	0.005	5.388	-2.162	-2.162	0.000	0.000	0.000	0.000
5	A	45	ALA	0	0.010	0.008	8.024	-1.905	-1.905	0.000	0.000	0.000	0.000
6	A	46	SER	0	0.011	-0.003	11.681	-0.801	-0.801	0.000	0.000	0.000	0.000
7	A	47	TYR	0	0.068	0.028	13.529	-0.432	-0.432	0.000	0.000	0.000	0.000
8	A	48	ASN	0	0.047	0.020	14.234	-0.702	-0.702	0.000	0.000	0.000	0.000
9	A	49	LEU	0	-0.010	0.001	16.190	-0.584	-0.584	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.044	0.019	17.786	-0.573	-0.573	0.000	0.000	0.000	0.000
11	A	51	VAL	0	0.008	0.006	18.847	-0.583	-0.583	0.000	0.000	0.000	0.000
12	A	52	ARG	1	0.899	0.932	15.003	-17.280	-17.280	0.000	0.000	0.000	0.000
13	A	53	ARG	1	0.869	0.934	20.706	-12.976	-12.976	0.000	0.000	0.000	0.000
14	A	54	ALA	0	0.027	0.010	23.350	-0.494	-0.494	0.000	0.000	0.000	0.000
15	A	55	ALA	0	-0.002	-0.003	23.375	-0.376	-0.376	0.000	0.000	0.000	0.000
16	A	56	PRO	0	-0.026	-0.012	23.923	-0.307	-0.307	0.000	0.000	0.000	0.000
17	A	57	ALA	0	0.000	0.015	26.907	-0.302	-0.302	0.000	0.000	0.000	0.000
18	A	58	VAL	0	-0.041	-0.010	28.659	-0.385	-0.385	0.000	0.000	0.000	0.000
19	A	59	VAL	0	-0.014	0.005	30.110	0.161	0.161	0.000	0.000	0.000	0.000
20	A	60	ASN	0	-0.041	-0.024	30.770	0.128	0.128	0.000	0.000	0.000	0.000
21	A	61	VAL	0	-0.001	-0.004	34.451	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	62	TYR	0	-0.017	-0.021	34.247	0.112	0.112	0.000	0.000	0.000	0.000
23	A	63	ASN	0	0.031	-0.016	40.551	-0.122	-0.122	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.742	0.869	44.119	-6.721	-6.721	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.036	0.020	45.892	-0.180	-0.180	0.000	0.000	0.000	0.000
26	A	80	GLY	0	0.065	0.040	36.586	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	81	SER	0	-0.045	-0.026	33.205	0.277	0.277	0.000	0.000	0.000	0.000
28	A	82	GLY	0	0.040	0.033	34.209	-0.312	-0.312	0.000	0.000	0.000	0.000
29	A	83	VAL	0	-0.016	-0.005	32.230	0.335	0.335	0.000	0.000	0.000	0.000
30	A	84	ILE	0	0.016	0.016	32.760	-0.326	-0.326	0.000	0.000	0.000	0.000
31	A	85	MET	0	-0.012	0.004	34.141	0.285	0.285	0.000	0.000	0.000	0.000
32	A	86	ASP	-1	-0.761	-0.886	35.868	7.530	7.530	0.000	0.000	0.000	0.000
33	A	87	GLN	0	0.024	-0.022	34.264	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	88	ARG	1	0.855	0.923	38.466	-7.065	-7.065	0.000	0.000	0.000	0.000
35	A	89	GLY	0	0.036	0.037	39.494	-0.159	-0.159	0.000	0.000	0.000	0.000
36	A	90	TYR	0	-0.039	-0.010	40.544	-0.126	-0.126	0.000	0.000	0.000	0.000
37	A	91	ILE	0	0.009	-0.005	36.973	0.219	0.219	0.000	0.000	0.000	0.000
38	A	92	ILE	0	-0.001	0.014	37.949	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	93	THR	0	0.025	-0.022	37.653	0.186	0.186	0.000	0.000	0.000	0.000
40	A	94	ASN	0	0.003	-0.014	38.896	0.012	0.012	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.916	0.965	41.473	-6.298	-6.298	0.000	0.000	0.000	0.000
42	A	96	HIS	1	0.800	0.887	39.862	-7.498	-7.498	0.000	0.000	0.000	0.000
43	A	97	VAL	0	-0.030	-0.012	39.486	0.009	0.009	0.000	0.000	0.000	0.000
44	A	98	ILE	0	-0.023	-0.017	42.744	0.005	0.005	0.000	0.000	0.000	0.000
45	A	99	ASN	0	-0.066	-0.037	45.495	-0.131	-0.131	0.000	0.000	0.000	0.000
46	A	100	ASP	-1	-0.912	-0.945	48.426	6.007	6.007	0.000	0.000	0.000	0.000
47	A	101	ALA	0	-0.020	0.003	46.809	0.064	0.064	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.853	-0.903	48.582	6.091	6.091	0.000	0.000	0.000	0.000
49	A	103	GLN	0	0.003	-0.004	47.216	0.025	0.025	0.000	0.000	0.000	0.000
50	A	104	ILE	0	0.030	0.024	42.453	0.151	0.151	0.000	0.000	0.000	0.000
51	A	105	ILE	0	-0.026	-0.002	39.439	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	106	VAL	0	-0.004	-0.002	36.376	0.124	0.124	0.000	0.000	0.000	0.000
53	A	107	ALA	0	-0.008	0.001	34.153	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	108	LEU	0	0.026	0.001	31.415	0.162	0.162	0.000	0.000	0.000	0.000
55	A	109	GLN	0	-0.017	-0.026	26.422	0.183	0.183	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.871	-0.918	27.595	9.794	9.794	0.000	0.000	0.000	0.000
57	A	111	GLY	0	0.026	0.021	28.978	0.019	0.019	0.000	0.000	0.000	0.000
58	A	112	ARG	1	0.760	0.868	31.717	-9.346	-9.346	0.000	0.000	0.000	0.000
59	A	113	VAL	0	0.001	-0.004	34.749	0.078	0.078	0.000	0.000	0.000	0.000
60	A	114	PHE	0	-0.042	-0.020	36.199	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	115	GLU	-1	-0.809	-0.892	40.474	6.644	6.644	0.000	0.000	0.000	0.000
62	A	116	ALA	0	-0.061	-0.035	41.725	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	117	LEU	0	0.009	0.003	43.733	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	118	LEU	0	0.006	-0.006	45.918	0.130	0.130	0.000	0.000	0.000	0.000
65	A	119	VAL	0	-0.042	-0.019	45.842	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	120	GLY	0	0.055	0.029	47.626	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	121	SER	0	-0.043	-0.025	47.126	0.136	0.136	0.000	0.000	0.000	0.000
68	A	122	ASP	-1	-0.765	-0.883	47.097	6.248	6.248	0.000	0.000	0.000	0.000
69	A	123	SER	0	-0.033	-0.030	47.630	0.086	0.086	0.000	0.000	0.000	0.000
70	A	124	LEU	0	-0.064	-0.008	48.597	0.028	0.028	0.000	0.000	0.000	0.000
71	A	125	THR	0	-0.037	-0.049	43.900	0.113	0.113	0.000	0.000	0.000	0.000
72	A	126	ASP	-1	-0.769	-0.878	42.772	7.311	7.311	0.000	0.000	0.000	0.000
73	A	127	LEU	0	0.031	0.032	40.091	0.173	0.173	0.000	0.000	0.000	0.000
74	A	128	ALA	0	-0.019	-0.027	42.593	-0.234	-0.234	0.000	0.000	0.000	0.000
75	A	129	VAL	0	-0.001	0.015	42.317	0.209	0.209	0.000	0.000	0.000	0.000
76	A	130	LEU	0	0.003	0.003	40.573	-0.171	-0.171	0.000	0.000	0.000	0.000
77	A	131	LYS	1	0.869	0.920	42.810	-6.759	-6.759	0.000	0.000	0.000	0.000
78	A	132	ILE	0	0.041	0.040	37.958	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	133	ASN	0	0.013	-0.012	42.615	0.001	0.001	0.000	0.000	0.000	0.000
80	A	134	ALA	0	0.025	0.015	40.385	0.129	0.129	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.036	-0.011	38.823	-0.150	-0.150	0.000	0.000	0.000	0.000
82	A	136	GLY	0	0.004	-0.004	38.424	0.059	0.059	0.000	0.000	0.000	0.000
83	A	137	GLY	0	0.021	0.019	34.381	0.148	0.148	0.000	0.000	0.000	0.000
84	A	138	LEU	0	0.006	0.008	34.037	0.111	0.111	0.000	0.000	0.000	0.000
85	A	139	PRO	0	0.000	0.019	29.388	0.046	0.046	0.000	0.000	0.000	0.000
86	A	140	THR	0	0.004	0.000	31.080	-0.165	-0.165	0.000	0.000	0.000	0.000
87	A	141	ILE	0	0.000	-0.008	28.913	0.353	0.353	0.000	0.000	0.000	0.000
88	A	142	PRO	0	-0.004	0.004	26.755	-0.263	-0.263	0.000	0.000	0.000	0.000
89	A	143	ILE	0	0.038	0.022	29.981	0.012	0.012	0.000	0.000	0.000	0.000
90	A	144	ASN	0	-0.014	-0.032	30.569	-0.323	-0.323	0.000	0.000	0.000	0.000
91	A	145	ALA	0	0.019	0.010	33.391	0.006	0.006	0.000	0.000	0.000	0.000
92	A	146	ARG	1	0.946	0.973	34.964	-8.232	-8.232	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.810	0.875	28.756	-10.160	-10.160	0.000	0.000	0.000	0.000
94	A	148	VAL	0	0.001	-0.011	33.517	-0.181	-0.181	0.000	0.000	0.000	0.000
95	A	149	PRO	0	-0.028	-0.022	32.503	0.176	0.176	0.000	0.000	0.000	0.000
96	A	150	HIS	0	0.019	0.029	31.753	-0.405	-0.405	0.000	0.000	0.000	0.000
97	A	151	ILE	0	-0.011	-0.012	31.843	0.195	0.195	0.000	0.000	0.000	0.000
98	A	152	GLY	0	0.009	0.009	29.358	0.030	0.030	0.000	0.000	0.000	0.000
99	A	153	ASP	-1	-0.912	-0.944	27.216	10.684	10.684	0.000	0.000	0.000	0.000
100	A	154	VAL	0	-0.001	-0.006	21.330	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	155	VAL	0	-0.058	-0.037	24.772	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	156	LEU	0	-0.043	-0.021	20.463	0.344	0.344	0.000	0.000	0.000	0.000
103	A	157	ALA	0	0.010	0.004	24.722	-0.427	-0.427	0.000	0.000	0.000	0.000
104	A	158	ILE	0	-0.038	-0.018	24.923	0.289	0.289	0.000	0.000	0.000	0.000
105	A	159	GLY	0	0.029	-0.006	27.445	-0.439	-0.439	0.000	0.000	0.000	0.000
106	A	160	ASN	0	0.010	0.026	29.053	0.083	0.083	0.000	0.000	0.000	0.000
107	A	161	PRO	0	-0.060	-0.044	29.178	-0.127	-0.127	0.000	0.000	0.000	0.000
108	A	162	TYR	0	0.072	0.020	32.014	0.063	0.063	0.000	0.000	0.000	0.000
109	A	163	ASN	0	-0.047	-0.011	33.471	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	164	LEU	0	0.037	0.030	26.926	0.296	0.296	0.000	0.000	0.000	0.000
111	A	165	GLY	0	0.055	0.002	27.737	-0.122	-0.122	0.000	0.000	0.000	0.000
112	A	166	GLN	0	-0.061	-0.012	24.287	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	167	THR	0	-0.025	-0.009	24.425	0.521	0.521	0.000	0.000	0.000	0.000
114	A	168	ILE	0	-0.036	-0.026	21.326	-0.263	-0.263	0.000	0.000	0.000	0.000
115	A	169	THR	0	-0.014	0.001	22.439	0.438	0.438	0.000	0.000	0.000	0.000
116	A	170	GLN	0	-0.037	-0.024	20.487	0.329	0.329	0.000	0.000	0.000	0.000
117	A	171	GLY	0	0.057	0.031	23.276	-0.170	-0.170	0.000	0.000	0.000	0.000
118	A	172	ILE	0	0.005	-0.005	25.129	0.380	0.380	0.000	0.000	0.000	0.000
119	A	173	ILE	0	-0.025	0.004	27.694	-0.321	-0.321	0.000	0.000	0.000	0.000
120	A	174	SER	0	0.018	-0.001	31.101	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	175	ALA	0	0.018	-0.004	33.447	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	176	THR	0	-0.006	-0.016	35.915	0.151	0.151	0.000	0.000	0.000	0.000
123	A	177	GLY	0	-0.017	0.015	38.458	-0.332	-0.332	0.000	0.000	0.000	0.000
124	A	189	PHE	0	0.012	0.000	40.338	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	190	LEU	0	-0.035	-0.027	33.190	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	191	GLN	0	-0.017	0.006	35.834	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	192	THR	0	0.009	-0.009	29.888	0.239	0.239	0.000	0.000	0.000	0.000
128	A	193	ASP	-1	-0.813	-0.906	28.475	10.434	10.434	0.000	0.000	0.000	0.000
129	A	194	ALA	0	-0.013	0.014	27.497	0.218	0.218	0.000	0.000	0.000	0.000
130	A	195	SER	0	-0.009	-0.017	27.734	-0.221	-0.221	0.000	0.000	0.000	0.000
131	A	196	ILE	0	-0.012	0.013	29.520	0.142	0.142	0.000	0.000	0.000	0.000
132	A	197	ASN	0	-0.001	-0.005	32.370	-0.362	-0.362	0.000	0.000	0.000	0.000
133	A	198	HIS	0	0.072	0.011	34.610	0.019	0.019	0.000	0.000	0.000	0.000
134	A	199	GLY	0	-0.005	0.026	32.854	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	200	ASN	0	0.048	-0.006	29.343	-0.296	-0.296	0.000	0.000	0.000	0.000
136	A	201	SER	0	-0.010	0.017	32.409	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	202	GLY	0	0.044	0.024	35.842	-0.136	-0.136	0.000	0.000	0.000	0.000
138	A	203	GLY	0	-0.029	-0.020	32.054	0.004	0.004	0.000	0.000	0.000	0.000
139	A	204	ALA	0	-0.017	-0.010	29.337	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	205	LEU	0	0.014	0.019	28.776	0.222	0.222	0.000	0.000	0.000	0.000
141	A	206	VAL	0	0.023	0.025	24.788	-0.247	-0.247	0.000	0.000	0.000	0.000
142	A	207	ASN	0	0.090	0.030	25.735	0.514	0.514	0.000	0.000	0.000	0.000
143	A	208	SER	0	0.028	0.011	20.525	0.050	0.050	0.000	0.000	0.000	0.000
144	A	209	LEU	0	-0.035	-0.015	21.121	0.541	0.541	0.000	0.000	0.000	0.000
145	A	210	GLY	0	0.023	0.005	23.508	0.088	0.088	0.000	0.000	0.000	0.000
146	A	211	GLU	-1	-0.792	-0.825	24.878	9.975	9.975	0.000	0.000	0.000	0.000
147	A	212	LEU	0	-0.016	-0.016	28.406	0.086	0.086	0.000	0.000	0.000	0.000
148	A	213	MET	0	-0.035	-0.029	29.471	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	214	GLY	0	-0.005	-0.019	32.084	-0.321	-0.321	0.000	0.000	0.000	0.000
150	A	215	ILE	0	-0.023	-0.004	33.157	0.222	0.222	0.000	0.000	0.000	0.000
151	A	216	ASN	0	-0.003	0.005	30.652	-0.202	-0.202	0.000	0.000	0.000	0.000
152	A	217	THR	0	0.015	-0.006	34.944	-0.154	-0.154	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.009	0.007	37.375	0.073	0.073	0.000	0.000	0.000	0.000
154	A	231	GLY	0	0.001	-0.006	35.779	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	232	ILE	0	-0.055	-0.022	33.392	0.259	0.259	0.000	0.000	0.000	0.000
156	A	233	GLY	0	0.039	0.029	33.853	-0.212	-0.212	0.000	0.000	0.000	0.000
157	A	234	PHE	0	-0.003	-0.023	34.871	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	235	ALA	0	0.012	0.019	34.217	0.065	0.065	0.000	0.000	0.000	0.000
159	A	236	ILE	0	-0.025	-0.007	36.354	-0.181	-0.181	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.025	0.013	36.825	0.156	0.156	0.000	0.000	0.000	0.000
161	A	238	PHE	0	0.036	0.013	34.809	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	239	GLN	0	-0.018	0.012	36.961	-0.269	-0.269	0.000	0.000	0.000	0.000
163	A	240	LEU	0	-0.024	-0.011	39.816	-0.189	-0.189	0.000	0.000	0.000	0.000
164	A	241	ALA	0	0.041	0.011	38.872	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	242	THR	0	-0.003	-0.011	39.094	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	243	LYS	1	0.954	0.979	41.377	-6.862	-6.862	0.000	0.000	0.000	0.000
167	A	244	ILE	0	-0.014	-0.013	44.330	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	245	MET	0	0.010	0.012	41.040	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	246	ASP	-1	-0.864	-0.942	44.435	6.783	6.783	0.000	0.000	0.000	0.000
170	A	247	LYS	1	0.853	0.932	46.578	-6.082	-6.082	0.000	0.000	0.000	0.000
171	A	248	LEU	0	0.015	0.006	46.067	-0.167	-0.167	0.000	0.000	0.000	0.000
172	A	249	ILE	0	-0.032	0.011	45.123	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	250	ARG	1	0.860	0.934	49.610	-5.875	-5.875	0.000	0.000	0.000	0.000

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