FMO DATABASE

FMODB ID: VQNL1

Calculation Name: 1TY4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TY4

Chain ID: A

ChEMBL ID:

UniProt ID: P41958

Base Structure: X-ray

Registration Date: 2023-09-23

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1766701.340171
FMO2-HF: Nuclear repulsion	1697747.658845
FMO2-HF: Total energy	-68953.681326
FMO2-MP2: Total energy	-69148.713396

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:74:GLU)

Summations of interaction energy for fragment #1(A:74:GLU)

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.
-164.322	-161.343	18.83	-10.558	-11.249	0.116

Interaction energy analysis for fragmet #1(A:74:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.877 / q_NPA : -0.934

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	76	PRO	0	0.019	0.017	3.586	1.727	3.409	0.002	-0.699	-0.986	0.002
4	A	77	ARG	1	0.797	0.881	5.030	-30.897	-30.732	-0.001	-0.007	-0.157	0.000
5	A	78	LEU	0	-0.078	-0.040	4.498	-2.562	-2.239	-0.001	-0.021	-0.300	0.000
6	A	79	ASP	-1	-0.770	-0.858	4.111	50.577	50.899	0.000	-0.039	-0.283	0.000
7	A	80	ILE	0	0.036	0.011	4.306	-7.222	-6.958	-0.001	-0.024	-0.240	0.000
8	A	81	GLU	-1	-0.937	-0.977	6.496	20.169	20.169	0.000	0.000	0.000	0.000
9	A	82	GLY	0	0.000	-0.008	8.638	-3.295	-3.295	0.000	0.000	0.000	0.000
10	A	83	PHE	0	-0.025	-0.019	7.084	-3.247	-3.247	0.000	0.000	0.000	0.000
11	A	84	VAL	0	-0.049	-0.018	10.824	-2.454	-2.454	0.000	0.000	0.000	0.000
12	A	85	VAL	0	0.045	0.031	12.884	-1.910	-1.910	0.000	0.000	0.000	0.000
13	A	86	ASP	-1	-0.767	-0.837	13.983	17.294	17.294	0.000	0.000	0.000	0.000
14	A	87	TYR	0	0.024	0.024	14.979	-1.453	-1.453	0.000	0.000	0.000	0.000
15	A	88	PHE	0	-0.002	-0.015	16.665	-1.140	-1.140	0.000	0.000	0.000	0.000
16	A	89	THR	0	-0.013	-0.020	18.301	-1.267	-1.267	0.000	0.000	0.000	0.000
17	A	90	HIS	0	-0.028	-0.005	19.505	-0.876	-0.876	0.000	0.000	0.000	0.000
18	A	91	ARG	1	0.775	0.848	20.826	-13.384	-13.384	0.000	0.000	0.000	0.000
19	A	92	ILE	0	0.028	0.006	22.225	-0.686	-0.686	0.000	0.000	0.000	0.000
20	A	93	ARG	1	0.946	0.970	22.786	-13.832	-13.832	0.000	0.000	0.000	0.000
21	A	94	GLN	0	-0.052	-0.008	25.229	-0.632	-0.632	0.000	0.000	0.000	0.000
22	A	95	ASN	0	-0.091	-0.051	27.042	-0.367	-0.367	0.000	0.000	0.000	0.000
23	A	96	GLY	0	0.005	0.014	29.087	-0.344	-0.344	0.000	0.000	0.000	0.000
24	A	97	MET	0	-0.056	-0.002	28.151	-0.295	-0.295	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.891	-0.968	26.753	11.269	11.269	0.000	0.000	0.000	0.000
26	A	99	TRP	0	-0.031	-0.011	18.193	0.001	0.001	0.000	0.000	0.000	0.000
27	A	100	PHE	0	0.016	-0.006	23.924	0.413	0.413	0.000	0.000	0.000	0.000
28	A	101	GLY	0	-0.039	-0.013	23.430	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	102	ALA	0	-0.041	-0.008	19.331	0.527	0.527	0.000	0.000	0.000	0.000
30	A	103	PRO	0	0.000	0.011	15.789	-0.330	-0.330	0.000	0.000	0.000	0.000
31	A	104	GLY	0	0.026	0.006	16.766	0.047	0.047	0.000	0.000	0.000	0.000
32	A	105	LEU	0	-0.004	0.003	12.019	1.240	1.240	0.000	0.000	0.000	0.000
33	A	106	PRO	0	-0.007	-0.004	10.945	-0.825	-0.825	0.000	0.000	0.000	0.000
34	A	107	CYS	0	-0.018	-0.016	10.725	-0.177	-0.177	0.000	0.000	0.000	0.000
35	A	108	GLY	0	0.009	0.015	12.862	-0.474	-0.474	0.000	0.000	0.000	0.000
36	A	109	VAL	0	-0.014	-0.016	13.639	1.435	1.435	0.000	0.000	0.000	0.000
37	A	110	GLN	0	0.031	0.036	10.421	0.029	0.029	0.000	0.000	0.000	0.000
38	A	111	PRO	0	0.034	0.016	13.205	-0.770	-0.770	0.000	0.000	0.000	0.000
39	A	112	GLU	-1	-0.754	-0.916	9.785	27.666	27.666	0.000	0.000	0.000	0.000
40	A	113	HIS	0	0.001	-0.005	9.967	-1.927	-1.927	0.000	0.000	0.000	0.000
41	A	114	GLU	-1	-0.893	-0.950	13.919	15.215	15.215	0.000	0.000	0.000	0.000
42	A	115	MET	0	-0.043	0.000	15.090	-1.461	-1.461	0.000	0.000	0.000	0.000
43	A	116	MET	0	0.001	0.001	11.293	-1.126	-1.126	0.000	0.000	0.000	0.000
44	A	117	ARG	1	0.806	0.876	15.263	-17.879	-17.879	0.000	0.000	0.000	0.000
45	A	118	VAL	0	-0.002	0.019	18.484	-0.982	-0.982	0.000	0.000	0.000	0.000
46	A	119	MET	0	-0.013	-0.006	16.917	-0.800	-0.800	0.000	0.000	0.000	0.000
47	A	120	GLY	0	0.027	0.008	18.473	-0.534	-0.534	0.000	0.000	0.000	0.000
48	A	121	THR	0	0.011	-0.009	19.497	-0.958	-0.958	0.000	0.000	0.000	0.000
49	A	122	ILE	0	-0.047	-0.019	22.527	-0.726	-0.726	0.000	0.000	0.000	0.000
50	A	123	PHE	0	-0.033	-0.024	20.814	-0.546	-0.546	0.000	0.000	0.000	0.000
51	A	124	GLU	-1	-0.766	-0.862	22.902	12.238	12.238	0.000	0.000	0.000	0.000
52	A	125	LYS	1	0.935	0.961	24.797	-12.144	-12.144	0.000	0.000	0.000	0.000
53	A	126	LYS	1	0.850	0.924	25.024	-12.702	-12.702	0.000	0.000	0.000	0.000
54	A	127	HIS	1	0.886	0.947	24.716	-12.695	-12.695	0.000	0.000	0.000	0.000
55	A	128	ALA	0	0.064	0.054	28.198	0.006	0.006	0.000	0.000	0.000	0.000
56	A	129	GLU	-1	-0.877	-0.939	29.456	9.037	9.037	0.000	0.000	0.000	0.000
57	A	130	ASN	0	-0.041	-0.024	28.857	0.008	0.008	0.000	0.000	0.000	0.000
58	A	131	PHE	0	-0.012	-0.015	22.426	0.247	0.247	0.000	0.000	0.000	0.000
59	A	132	GLU	-1	-0.826	-0.915	27.940	10.270	10.270	0.000	0.000	0.000	0.000
60	A	133	THR	0	-0.003	0.004	31.109	-0.206	-0.206	0.000	0.000	0.000	0.000
61	A	134	PHE	0	-0.060	-0.037	26.041	0.020	0.020	0.000	0.000	0.000	0.000
62	A	135	CYS	0	-0.030	-0.009	28.626	0.054	0.054	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.915	-0.950	29.540	8.714	8.714	0.000	0.000	0.000	0.000
64	A	137	GLN	0	-0.009	-0.024	31.267	0.127	0.127	0.000	0.000	0.000	0.000
65	A	138	LEU	0	-0.041	-0.032	25.549	0.013	0.013	0.000	0.000	0.000	0.000
66	A	139	LEU	0	-0.029	-0.011	30.151	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	140	ALA	0	-0.007	0.017	32.708	-0.279	-0.279	0.000	0.000	0.000	0.000
68	A	141	VAL	0	-0.038	-0.004	30.529	-0.199	-0.199	0.000	0.000	0.000	0.000
69	A	142	PRO	0	0.037	0.004	33.682	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	143	ARG	1	0.884	0.924	34.070	-8.404	-8.404	0.000	0.000	0.000	0.000
71	A	144	ILE	0	0.034	0.037	29.928	0.149	0.149	0.000	0.000	0.000	0.000
72	A	145	SER	0	-0.020	-0.004	29.233	0.404	0.404	0.000	0.000	0.000	0.000
73	A	146	PHE	0	0.092	0.039	20.040	0.269	0.269	0.000	0.000	0.000	0.000
74	A	147	SER	0	0.010	-0.005	24.453	0.348	0.348	0.000	0.000	0.000	0.000
75	A	148	PRO	0	0.034	0.020	24.853	0.425	0.425	0.000	0.000	0.000	0.000
76	A	149	TYR	0	0.027	0.017	18.013	0.145	0.145	0.000	0.000	0.000	0.000
77	A	150	GLN	0	-0.035	-0.024	20.044	0.138	0.138	0.000	0.000	0.000	0.000
78	A	151	ASP	-1	-0.828	-0.909	20.930	13.022	13.022	0.000	0.000	0.000	0.000
79	A	152	VAL	0	-0.014	0.019	21.248	0.238	0.238	0.000	0.000	0.000	0.000
80	A	153	VAL	0	0.002	-0.007	16.122	0.404	0.404	0.000	0.000	0.000	0.000
81	A	154	ARG	1	0.847	0.907	18.003	-13.333	-13.333	0.000	0.000	0.000	0.000
82	A	155	THR	0	-0.029	-0.025	19.269	0.101	0.101	0.000	0.000	0.000	0.000
83	A	156	VAL	0	-0.012	-0.004	17.217	0.006	0.006	0.000	0.000	0.000	0.000
84	A	157	GLY	0	-0.029	-0.019	16.255	0.424	0.424	0.000	0.000	0.000	0.000
85	A	158	ASN	0	-0.021	0.006	16.883	1.473	1.473	0.000	0.000	0.000	0.000
86	A	159	ALA	0	0.029	0.041	19.774	-0.746	-0.746	0.000	0.000	0.000	0.000
87	A	160	GLN	0	-0.002	-0.013	20.709	0.736	0.736	0.000	0.000	0.000	0.000
88	A	161	THR	0	-0.067	-0.050	19.619	0.106	0.106	0.000	0.000	0.000	0.000
89	A	162	ASP	-1	-0.875	-0.919	21.414	14.554	14.554	0.000	0.000	0.000	0.000
90	A	163	GLN	0	-0.015	-0.017	17.815	0.499	0.499	0.000	0.000	0.000	0.000
91	A	164	CYS	0	-0.043	0.009	12.497	0.477	0.477	0.000	0.000	0.000	0.000
92	A	165	PRO	0	0.000	0.000	14.061	-0.325	-0.325	0.000	0.000	0.000	0.000
93	A	166	MET	0	-0.002	-0.011	10.086	-1.266	-1.266	0.000	0.000	0.000	0.000
94	A	167	SER	0	0.033	0.028	11.718	2.252	2.252	0.000	0.000	0.000	0.000
95	A	168	TYR	0	0.038	-0.041	10.687	0.924	0.924	0.000	0.000	0.000	0.000
96	A	169	GLY	0	0.008	0.013	13.997	-0.285	-0.285	0.000	0.000	0.000	0.000
97	A	170	ARG	1	0.875	0.958	15.181	-18.207	-18.207	0.000	0.000	0.000	0.000
98	A	171	LEU	0	0.023	0.023	9.403	-0.347	-0.347	0.000	0.000	0.000	0.000
99	A	172	ILE	0	0.001	-0.010	13.124	-0.372	-0.372	0.000	0.000	0.000	0.000
100	A	173	GLY	0	0.000	0.008	15.709	-0.810	-0.810	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.021	-0.019	14.095	-0.770	-0.770	0.000	0.000	0.000	0.000
102	A	175	ILE	0	0.010	0.005	11.102	-0.478	-0.478	0.000	0.000	0.000	0.000
103	A	176	SER	0	-0.045	-0.022	15.703	-1.032	-1.032	0.000	0.000	0.000	0.000
104	A	177	PHE	0	0.014	0.005	19.115	-0.650	-0.650	0.000	0.000	0.000	0.000
105	A	178	GLY	0	0.034	0.017	18.398	-0.628	-0.628	0.000	0.000	0.000	0.000
106	A	179	GLY	0	0.021	-0.002	19.098	-0.394	-0.394	0.000	0.000	0.000	0.000
107	A	180	PHE	0	-0.047	-0.015	20.188	-0.553	-0.553	0.000	0.000	0.000	0.000
108	A	181	VAL	0	0.006	-0.009	22.601	-0.574	-0.574	0.000	0.000	0.000	0.000
109	A	182	ALA	0	0.001	-0.007	20.943	-0.470	-0.470	0.000	0.000	0.000	0.000
110	A	183	ALA	0	-0.034	-0.025	23.113	-0.424	-0.424	0.000	0.000	0.000	0.000
111	A	184	LYS	1	0.934	0.987	25.615	-11.206	-11.206	0.000	0.000	0.000	0.000
112	A	185	MET	0	-0.046	-0.021	24.974	-0.174	-0.174	0.000	0.000	0.000	0.000
113	A	186	MET	0	-0.031	-0.014	25.201	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	187	GLU	-1	-0.883	-0.943	28.179	9.927	9.927	0.000	0.000	0.000	0.000
115	A	188	SER	0	0.005	0.002	30.970	-0.462	-0.462	0.000	0.000	0.000	0.000
116	A	189	VAL	0	0.025	-0.014	31.288	0.285	0.285	0.000	0.000	0.000	0.000
117	A	190	GLU	-1	-0.931	-0.964	32.184	9.266	9.266	0.000	0.000	0.000	0.000
118	A	191	LEU	0	-0.027	-0.011	28.811	0.165	0.165	0.000	0.000	0.000	0.000
119	A	192	GLN	0	-0.029	-0.005	27.458	0.487	0.487	0.000	0.000	0.000	0.000
120	A	193	GLY	0	0.014	0.016	26.166	0.465	0.465	0.000	0.000	0.000	0.000
121	A	194	GLN	0	-0.018	-0.020	25.085	0.730	0.730	0.000	0.000	0.000	0.000
122	A	195	VAL	0	0.048	0.033	21.740	0.672	0.672	0.000	0.000	0.000	0.000
123	A	196	ARG	1	0.953	0.977	20.049	-13.501	-13.501	0.000	0.000	0.000	0.000
124	A	197	ASN	0	-0.030	-0.018	19.208	0.666	0.666	0.000	0.000	0.000	0.000
125	A	198	LEU	0	0.041	0.027	18.877	0.951	0.951	0.000	0.000	0.000	0.000
126	A	199	PHE	0	0.015	0.020	14.555	0.706	0.706	0.000	0.000	0.000	0.000
127	A	200	VAL	0	0.026	0.023	14.561	1.542	1.542	0.000	0.000	0.000	0.000
128	A	201	TYR	0	-0.003	-0.010	14.055	1.505	1.505	0.000	0.000	0.000	0.000
129	A	202	THR	0	0.005	-0.018	13.652	0.694	0.694	0.000	0.000	0.000	0.000
130	A	203	SER	0	0.014	0.016	10.148	2.696	2.696	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.037	0.010	9.654	3.050	3.050	0.000	0.000	0.000	0.000
132	A	205	PHE	0	-0.036	0.001	10.727	1.468	1.468	0.000	0.000	0.000	0.000
133	A	206	ILE	0	0.043	0.005	7.987	0.920	0.920	0.000	0.000	0.000	0.000
134	A	207	LYS	1	0.846	0.913	5.189	-38.428	-38.295	-0.001	-0.001	-0.130	0.000
135	A	208	THR	0	-0.074	-0.034	6.925	2.672	2.672	0.000	0.000	0.000	0.000
136	A	209	ARG	1	0.821	0.899	9.523	-22.180	-22.180	0.000	0.000	0.000	0.000
137	A	210	ILE	0	0.027	0.005	4.730	-1.038	-0.946	-0.001	-0.007	-0.084	0.000
138	A	211	ARG	1	0.830	0.904	1.771	-128.513	-128.608	18.834	-9.750	-8.988	0.114
139	A	212	ASN	0	-0.070	-0.014	6.620	-2.556	-2.556	0.000	0.000	0.000	0.000
140	A	213	ASN	0	0.006	-0.020	9.610	-3.870	-3.870	0.000	0.000	0.000	0.000
141	A	214	TRP	0	0.037	0.005	6.532	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	215	LYS	1	0.903	0.972	7.733	-30.467	-30.467	0.000	0.000	0.000	0.000
143	A	216	GLU	-1	-0.787	-0.926	9.458	29.322	29.322	0.000	0.000	0.000	0.000
144	A	217	HIS	0	-0.015	-0.009	12.295	-2.185	-2.185	0.000	0.000	0.000	0.000
145	A	218	ASN	0	-0.053	-0.021	12.611	0.224	0.224	0.000	0.000	0.000	0.000
146	A	219	ARG	1	0.939	1.003	10.529	-23.752	-23.752	0.000	0.000	0.000	0.000
147	A	220	SER	0	-0.004	-0.015	7.791	3.551	3.551	0.000	0.000	0.000	0.000
148	A	221	TRP	0	0.089	0.017	4.747	-7.299	-7.206	-0.001	-0.010	-0.081	0.000
149	A	222	ASP	-1	-0.897	-0.931	8.853	20.743	20.743	0.000	0.000	0.000	0.000
150	A	223	ASP	-1	-0.767	-0.866	11.613	19.768	19.768	0.000	0.000	0.000	0.000
151	A	224	PHE	0	-0.057	-0.032	11.372	-1.606	-1.606	0.000	0.000	0.000	0.000
152	A	225	MET	0	-0.004	0.003	12.390	-1.839	-1.839	0.000	0.000	0.000	0.000
153	A	226	THR	0	0.027	0.021	14.732	-1.886	-1.886	0.000	0.000	0.000	0.000
154	A	227	LEU	0	-0.022	-0.011	16.338	-1.235	-1.235	0.000	0.000	0.000	0.000
155	A	228	GLY	0	0.026	0.004	17.028	-1.025	-1.025	0.000	0.000	0.000	0.000
156	A	229	LYS	1	0.805	0.890	18.390	-14.298	-14.298	0.000	0.000	0.000	0.000
157	A	230	GLN	0	-0.017	-0.024	20.437	-0.243	-0.243	0.000	0.000	0.000	0.000
158	A	231	MET	0	0.011	0.021	21.366	-0.435	-0.435	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.907	0.948	21.707	-14.913	-14.913	0.000	0.000	0.000	0.000
160	A	233	GLU	-1	-0.800	-0.898	23.669	12.092	12.092	0.000	0.000	0.000	0.000
161	A	234	ASP	-1	-0.899	-0.935	26.571	11.421	11.421	0.000	0.000	0.000	0.000
162	A	235	TYR	0	-0.072	-0.037	26.039	-0.517	-0.517	0.000	0.000	0.000	0.000
163	A	236	GLU	-1	-0.992	-0.983	26.552	12.209	12.209	0.000	0.000	0.000	0.000
164	A	237	ARG	1	0.927	0.975	29.548	-10.218	-10.218	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:GLU)