FMO DATABASE

FMODB ID: R9RQ8

Calculation Name: 1QX5-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QX5

Chain ID: D

ChEMBL ID:

UniProt ID: P0DP29

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	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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1276190.294943
FMO2-HF: Nuclear repulsion	1216523.659418
FMO2-HF: Total energy	-59666.635525
FMO2-MP2: Total energy	-59834.449971

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(D:2:ASP)

Summations of interaction energy for fragment #1(D:2: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.
264.775	265.488	10.037	-4.553	-6.197	0.041

Interaction energy analysis for fragmet #1(D:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.926 / q_NPA : -0.995

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	D	4	LEU	0	0.048	0.051	3.674	7.406	9.970	0.022	-1.187	-1.399	0.000
4	D	5	THR	0	-0.055	-0.053	6.326	-1.119	-1.119	0.000	0.000	0.000	0.000
5	D	6	GLU	-1	-0.971	-0.997	7.953	19.579	19.579	0.000	0.000	0.000	0.000
6	D	7	GLU	-1	-0.842	-0.898	11.093	25.815	25.815	0.000	0.000	0.000	0.000
7	D	8	GLN	0	0.090	0.054	6.805	3.124	3.124	0.000	0.000	0.000	0.000
8	D	9	ILE	0	-0.059	-0.026	9.857	-1.621	-1.621	0.000	0.000	0.000	0.000
9	D	10	ALA	0	-0.027	-0.009	12.822	-1.581	-1.581	0.000	0.000	0.000	0.000
10	D	11	GLU	-1	-0.842	-0.930	13.480	22.256	22.256	0.000	0.000	0.000	0.000
11	D	12	PHE	0	-0.014	-0.033	9.998	-0.504	-0.504	0.000	0.000	0.000	0.000
12	D	13	LYS	1	0.845	0.920	15.533	-16.044	-16.044	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.959	-0.975	18.330	14.720	14.720	0.000	0.000	0.000	0.000
14	D	15	ALA	0	0.115	0.052	18.780	-0.787	-0.787	0.000	0.000	0.000	0.000
15	D	16	PHE	0	-0.051	-0.028	19.381	-0.580	-0.580	0.000	0.000	0.000	0.000
16	D	17	SER	0	-0.062	-0.068	21.225	-0.487	-0.487	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.047	0.018	23.699	-0.566	-0.566	0.000	0.000	0.000	0.000
18	D	19	PHE	0	0.029	-0.009	23.570	-0.560	-0.560	0.000	0.000	0.000	0.000
19	D	20	ASP	-1	-0.889	-0.940	25.094	11.856	11.856	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.761	0.857	26.958	-10.588	-10.588	0.000	0.000	0.000	0.000
21	D	22	ASP	-1	-0.893	-0.919	30.151	9.710	9.710	0.000	0.000	0.000	0.000
22	D	23	GLY	0	-0.001	-0.005	29.355	-0.337	-0.337	0.000	0.000	0.000	0.000
23	D	24	ASP	-1	-1.049	-1.027	29.100	10.708	10.708	0.000	0.000	0.000	0.000
24	D	25	GLY	0	0.027	0.026	25.007	0.103	0.103	0.000	0.000	0.000	0.000
25	D	26	THR	0	-0.072	-0.060	24.115	0.807	0.807	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.050	0.049	21.668	-0.308	-0.308	0.000	0.000	0.000	0.000
27	D	28	THR	0	-0.028	-0.059	25.575	0.157	0.157	0.000	0.000	0.000	0.000
28	D	29	THR	0	-0.008	-0.012	25.073	0.404	0.404	0.000	0.000	0.000	0.000
29	D	30	LYS	1	0.770	0.867	25.102	-9.997	-9.997	0.000	0.000	0.000	0.000
30	D	31	GLU	-1	-0.715	-0.810	26.045	11.267	11.267	0.000	0.000	0.000	0.000
31	D	32	LEU	0	0.041	0.024	18.898	0.442	0.442	0.000	0.000	0.000	0.000
32	D	33	GLY	0	0.003	-0.010	21.167	0.692	0.692	0.000	0.000	0.000	0.000
33	D	34	THR	0	-0.037	-0.008	22.356	0.360	0.360	0.000	0.000	0.000	0.000
34	D	35	VAL	0	0.029	0.036	18.739	0.298	0.298	0.000	0.000	0.000	0.000
35	D	36	MET	0	-0.003	0.003	16.188	0.854	0.854	0.000	0.000	0.000	0.000
36	D	37	ARG	1	0.921	0.955	18.414	-12.297	-12.297	0.000	0.000	0.000	0.000
37	D	38	SER	0	-0.059	-0.032	20.687	0.050	0.050	0.000	0.000	0.000	0.000
38	D	39	LEU	0	-0.021	-0.004	15.095	0.216	0.216	0.000	0.000	0.000	0.000
39	D	40	GLY	0	0.008	0.008	16.035	1.120	1.120	0.000	0.000	0.000	0.000
40	D	41	GLN	0	-0.013	-0.020	12.232	0.495	0.495	0.000	0.000	0.000	0.000
41	D	42	ASN	0	0.004	-0.006	17.199	0.362	0.362	0.000	0.000	0.000	0.000
42	D	43	PRO	0	0.010	0.034	18.683	0.029	0.029	0.000	0.000	0.000	0.000
43	D	44	THR	0	-0.067	-0.061	20.061	-1.130	-1.130	0.000	0.000	0.000	0.000
44	D	45	GLU	-1	-0.919	-0.974	22.656	11.279	11.279	0.000	0.000	0.000	0.000
45	D	46	ALA	0	-0.062	-0.038	24.552	-0.096	-0.096	0.000	0.000	0.000	0.000
46	D	47	GLU	-1	-0.772	-0.853	17.295	17.496	17.496	0.000	0.000	0.000	0.000
47	D	48	LEU	0	0.016	0.016	20.699	0.444	0.444	0.000	0.000	0.000	0.000
48	D	49	GLN	0	-0.046	-0.028	22.448	-0.195	-0.195	0.000	0.000	0.000	0.000
49	D	50	ASP	-1	-0.975	-0.978	19.992	15.340	15.340	0.000	0.000	0.000	0.000
50	D	51	MET	0	0.012	0.013	17.183	0.752	0.752	0.000	0.000	0.000	0.000
51	D	52	ILE	0	0.043	0.033	20.336	0.167	0.167	0.000	0.000	0.000	0.000
52	D	53	ASN	0	-0.093	-0.058	23.644	-0.572	-0.572	0.000	0.000	0.000	0.000
53	D	54	GLU	-1	-0.961	-0.978	17.503	16.463	16.463	0.000	0.000	0.000	0.000
54	D	55	VAL	0	-0.078	-0.026	20.744	0.122	0.122	0.000	0.000	0.000	0.000
55	D	56	ASP	-1	-0.713	-0.811	22.775	10.800	10.800	0.000	0.000	0.000	0.000
56	D	57	ALA	0	-0.049	-0.037	26.284	-0.368	-0.368	0.000	0.000	0.000	0.000
57	D	58	ASP	-1	-1.018	-1.017	27.944	10.482	10.482	0.000	0.000	0.000	0.000
58	D	59	GLY	0	-0.058	-0.033	30.273	-0.431	-0.431	0.000	0.000	0.000	0.000
59	D	60	ASN	0	-0.097	-0.044	29.419	-0.670	-0.670	0.000	0.000	0.000	0.000
60	D	61	GLY	0	-0.022	-0.006	29.038	-0.143	-0.143	0.000	0.000	0.000	0.000
61	D	62	THR	0	-0.122	-0.085	26.643	0.070	0.070	0.000	0.000	0.000	0.000
62	D	63	ILE	0	0.006	0.002	18.917	0.371	0.371	0.000	0.000	0.000	0.000
63	D	64	ASP	-1	-0.780	-0.904	20.859	14.848	14.848	0.000	0.000	0.000	0.000
64	D	65	PHE	0	0.015	0.020	16.310	0.855	0.855	0.000	0.000	0.000	0.000
65	D	66	PRO	0	-0.033	-0.027	17.292	1.337	1.337	0.000	0.000	0.000	0.000
66	D	67	GLU	-1	-0.837	-0.907	16.077	16.187	16.187	0.000	0.000	0.000	0.000
67	D	68	PHE	0	0.063	0.028	16.494	1.240	1.240	0.000	0.000	0.000	0.000
68	D	69	LEU	0	-0.020	-0.003	11.860	1.666	1.666	0.000	0.000	0.000	0.000
69	D	70	THR	0	-0.105	-0.064	12.081	2.999	2.999	0.000	0.000	0.000	0.000
70	D	71	MET	0	-0.001	0.002	11.818	2.526	2.526	0.000	0.000	0.000	0.000
71	D	72	MET	0	0.034	0.025	11.840	1.519	1.519	0.000	0.000	0.000	0.000
72	D	73	ALA	0	-0.030	-0.007	7.851	2.808	2.808	0.000	0.000	0.000	0.000
73	D	74	ARG	1	0.780	0.874	7.112	-23.536	-23.536	0.000	0.000	0.000	0.000
74	D	75	LYS	1	0.886	0.918	9.124	-19.855	-19.855	0.000	0.000	0.000	0.000
75	D	76	MET	0	0.036	0.030	6.855	-0.005	-0.005	0.000	0.000	0.000	0.000
76	D	77	LYS	1	0.742	0.875	1.673	-85.420	-87.300	10.016	-3.366	-4.771	0.041
77	D	78	ASP	-1	-0.996	-0.985	5.706	26.721	26.750	-0.001	0.000	-0.027	0.000
78	D	79	THR	0	-0.031	-0.011	8.403	-4.390	-4.390	0.000	0.000	0.000	0.000
79	D	80	ASP	-1	-0.856	-0.933	8.826	25.429	25.429	0.000	0.000	0.000	0.000
80	D	81	SER	0	-0.012	-0.016	11.259	-1.247	-1.247	0.000	0.000	0.000	0.000
81	D	82	GLU	-1	-0.925	-0.946	13.461	14.839	14.839	0.000	0.000	0.000	0.000
82	D	83	GLU	-1	-0.759	-0.870	15.669	14.311	14.311	0.000	0.000	0.000	0.000
83	D	84	GLU	-1	-0.813	-0.874	12.885	22.744	22.744	0.000	0.000	0.000	0.000
84	D	85	ILE	0	-0.042	-0.025	17.027	-1.389	-1.389	0.000	0.000	0.000	0.000
85	D	86	ARG	1	0.687	0.808	19.101	-16.720	-16.720	0.000	0.000	0.000	0.000
86	D	87	GLU	-1	-0.775	-0.880	19.911	12.909	12.909	0.000	0.000	0.000	0.000
87	D	88	ALA	0	-0.008	0.005	21.229	-0.783	-0.783	0.000	0.000	0.000	0.000
88	D	89	PHE	0	-0.077	-0.057	23.047	-0.851	-0.851	0.000	0.000	0.000	0.000
89	D	90	ARG	1	0.740	0.842	21.081	-14.741	-14.741	0.000	0.000	0.000	0.000
90	D	91	VAL	0	0.041	0.033	25.211	-0.509	-0.509	0.000	0.000	0.000	0.000
91	D	92	PHE	0	-0.074	-0.045	27.304	-0.638	-0.638	0.000	0.000	0.000	0.000
92	D	93	ASP	-1	-0.855	-0.930	29.887	9.617	9.617	0.000	0.000	0.000	0.000
93	D	94	LYS	1	0.804	0.879	31.567	-9.089	-9.089	0.000	0.000	0.000	0.000
94	D	95	ASP	-1	-0.919	-0.947	34.309	8.676	8.676	0.000	0.000	0.000	0.000
95	D	96	GLY	0	-0.003	0.016	31.541	-0.051	-0.051	0.000	0.000	0.000	0.000
96	D	97	ASN	0	-0.135	-0.082	32.556	-0.038	-0.038	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.008	-0.007	30.690	-0.082	-0.082	0.000	0.000	0.000	0.000
98	D	99	TYR	0	-0.109	-0.049	31.204	0.169	0.169	0.000	0.000	0.000	0.000
99	D	100	ILE	0	0.065	0.042	29.242	-0.131	-0.131	0.000	0.000	0.000	0.000
100	D	101	SER	0	-0.007	-0.006	33.387	-0.184	-0.184	0.000	0.000	0.000	0.000
101	D	102	ALA	0	0.051	0.014	33.781	0.160	0.160	0.000	0.000	0.000	0.000
102	D	103	ALA	0	-0.051	-0.021	34.866	0.059	0.059	0.000	0.000	0.000	0.000
103	D	104	GLU	-1	-0.826	-0.903	34.946	8.847	8.847	0.000	0.000	0.000	0.000
104	D	105	LEU	0	0.047	0.041	28.335	0.046	0.046	0.000	0.000	0.000	0.000
105	D	106	ARG	1	0.915	0.952	31.868	-8.599	-8.599	0.000	0.000	0.000	0.000
106	D	107	HIS	0	-0.004	-0.003	33.954	0.046	0.046	0.000	0.000	0.000	0.000
107	D	108	VAL	0	0.062	0.016	30.311	-0.073	-0.073	0.000	0.000	0.000	0.000
108	D	109	MET	0	0.043	0.026	25.648	0.090	0.090	0.000	0.000	0.000	0.000
109	D	110	THR	0	-0.050	-0.041	30.437	0.083	0.083	0.000	0.000	0.000	0.000
110	D	111	ASN	0	-0.110	-0.049	33.173	-0.071	-0.071	0.000	0.000	0.000	0.000
111	D	112	LEU	0	0.001	0.015	32.068	-0.311	-0.311	0.000	0.000	0.000	0.000
112	D	113	GLY	0	0.086	0.038	30.302	0.007	0.007	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-1.009	-1.001	30.739	8.863	8.863	0.000	0.000	0.000	0.000
114	D	115	LYS	1	0.757	0.871	33.299	-8.573	-8.573	0.000	0.000	0.000	0.000
115	D	116	LEU	0	0.024	0.026	30.607	-0.283	-0.283	0.000	0.000	0.000	0.000
116	D	117	THR	0	-0.083	-0.066	28.227	0.337	0.337	0.000	0.000	0.000	0.000
117	D	118	ASP	-1	-0.883	-0.953	23.545	13.156	13.156	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.817	-0.916	25.935	11.651	11.651	0.000	0.000	0.000	0.000
119	D	120	GLU	-1	-0.865	-0.897	27.415	9.640	9.640	0.000	0.000	0.000	0.000
120	D	121	VAL	0	-0.026	-0.016	26.993	-0.316	-0.316	0.000	0.000	0.000	0.000
121	D	122	ASP	-1	-0.819	-0.905	24.627	12.939	12.939	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.894	-0.938	27.452	9.974	9.974	0.000	0.000	0.000	0.000
123	D	124	MET	0	-0.085	-0.058	30.854	-0.356	-0.356	0.000	0.000	0.000	0.000
124	D	125	ILE	0	-0.064	-0.036	27.418	-0.284	-0.284	0.000	0.000	0.000	0.000
125	D	126	ARG	1	0.772	0.873	26.278	-11.647	-11.647	0.000	0.000	0.000	0.000
126	D	127	GLU	-1	-1.018	-1.002	31.521	8.291	8.291	0.000	0.000	0.000	0.000
127	D	128	ALA	0	-0.046	-0.023	34.296	-0.287	-0.287	0.000	0.000	0.000	0.000
128	D	129	ASP	-1	-0.955	-0.977	34.794	8.522	8.522	0.000	0.000	0.000	0.000
129	D	130	ILE	0	-0.016	-0.007	29.831	0.048	0.048	0.000	0.000	0.000	0.000
130	D	131	ASP	-1	-0.874	-0.939	33.443	9.408	9.408	0.000	0.000	0.000	0.000
131	D	132	GLY	0	0.007	-0.013	31.659	0.304	0.304	0.000	0.000	0.000	0.000
132	D	133	ASP	-1	-0.925	-0.962	29.940	10.477	10.477	0.000	0.000	0.000	0.000
133	D	134	GLY	0	0.008	0.012	28.593	0.382	0.382	0.000	0.000	0.000	0.000
134	D	135	GLN	0	-0.080	-0.018	29.559	0.239	0.239	0.000	0.000	0.000	0.000
135	D	136	VAL	0	0.067	0.026	31.860	-0.111	-0.111	0.000	0.000	0.000	0.000
136	D	137	ASN	0	-0.106	-0.065	34.644	-0.113	-0.113	0.000	0.000	0.000	0.000
137	D	138	TYR	0	0.020	0.003	36.272	-0.065	-0.065	0.000	0.000	0.000	0.000
138	D	139	GLU	-1	-0.904	-0.957	37.301	7.505	7.505	0.000	0.000	0.000	0.000
139	D	140	GLU	-1	-0.797	-0.877	38.112	8.153	8.153	0.000	0.000	0.000	0.000
140	D	141	PHE	0	0.064	0.030	32.049	-0.060	-0.060	0.000	0.000	0.000	0.000
141	D	142	VAL	0	-0.034	-0.009	36.957	-0.026	-0.026	0.000	0.000	0.000	0.000
142	D	143	GLN	0	-0.085	-0.053	39.931	-0.206	-0.206	0.000	0.000	0.000	0.000
143	D	144	MET	0	-0.012	0.030	35.573	-0.098	-0.098	0.000	0.000	0.000	0.000
144	D	145	MET	0	-0.042	-0.009	35.518	0.014	0.014	0.000	0.000	0.000	0.000
145	D	146	THR	0	-0.206	-0.109	39.264	-0.363	-0.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ASP)