FMO DATABASE

FMODB ID: M3QZZ

Calculation Name: 3TUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TUL

Chain ID: A

ChEMBL ID:

UniProt ID: Q56019

Base Structure: X-ray

Registration Date: 2023-06-20

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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-977277.861691
FMO2-HF: Nuclear repulsion	925548.007152
FMO2-HF: Total energy	-51729.854539
FMO2-MP2: Total energy	-51880.760456

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:82:GLU)

Summations of interaction energy for fragment #1(A:82: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.
-105.587	-104.123	21.115	-11.602	-10.976	0.129

Interaction energy analysis for fragmet #1(A:82:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.825 / q_NPA : -0.914

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	84	GLN	0	-0.105	-0.056	1.724	-58.172	-57.445	21.070	-11.147	-10.650	0.125
4	A	85	LEU	0	0.034	0.005	3.829	-11.612	-10.875	0.045	-0.455	-0.326	0.004
5	A	86	THR	0	0.026	0.017	5.987	-3.765	-3.765	0.000	0.000	0.000	0.000
6	A	87	LEU	0	0.005	0.010	7.019	-5.355	-5.355	0.000	0.000	0.000	0.000
7	A	88	LEU	0	-0.026	-0.015	8.340	-3.575	-3.575	0.000	0.000	0.000	0.000
8	A	89	LEU	0	0.057	0.026	10.284	-2.583	-2.583	0.000	0.000	0.000	0.000
9	A	90	GLY	0	0.042	0.025	11.612	-1.965	-1.965	0.000	0.000	0.000	0.000
10	A	91	LYS	1	0.931	0.970	9.741	-31.493	-31.493	0.000	0.000	0.000	0.000
11	A	92	LEU	0	0.008	0.009	14.406	-1.369	-1.369	0.000	0.000	0.000	0.000
12	A	93	MET	0	0.006	0.005	16.055	-1.401	-1.401	0.000	0.000	0.000	0.000
13	A	94	THR	0	-0.034	-0.022	17.074	-1.152	-1.152	0.000	0.000	0.000	0.000
14	A	95	LEU	0	-0.010	-0.003	18.816	-0.814	-0.814	0.000	0.000	0.000	0.000
15	A	96	LEU	0	-0.018	-0.003	20.349	-0.780	-0.780	0.000	0.000	0.000	0.000
16	A	97	GLY	0	0.038	0.007	21.946	-0.760	-0.760	0.000	0.000	0.000	0.000
17	A	98	ASP	-1	-0.898	-0.927	23.781	11.778	11.778	0.000	0.000	0.000	0.000
18	A	99	VAL	0	-0.002	-0.014	23.915	-0.507	-0.507	0.000	0.000	0.000	0.000
19	A	100	SER	0	-0.080	-0.023	25.679	-0.359	-0.359	0.000	0.000	0.000	0.000
20	A	101	LEU	0	0.012	-0.001	26.368	-0.405	-0.405	0.000	0.000	0.000	0.000
21	A	102	SER	0	0.012	-0.002	27.855	-0.557	-0.557	0.000	0.000	0.000	0.000
22	A	103	GLN	0	-0.033	-0.018	29.175	-0.778	-0.778	0.000	0.000	0.000	0.000
23	A	104	LEU	0	-0.050	-0.026	30.241	-0.387	-0.387	0.000	0.000	0.000	0.000
24	A	105	GLU	-1	-0.890	-0.950	32.310	9.108	9.108	0.000	0.000	0.000	0.000
25	A	106	SER	0	0.039	0.028	33.855	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.870	0.920	34.558	-9.326	-9.326	0.000	0.000	0.000	0.000
27	A	108	LEU	0	-0.018	0.000	36.817	-0.320	-0.320	0.000	0.000	0.000	0.000
28	A	109	ALA	0	0.044	0.032	38.015	-0.289	-0.289	0.000	0.000	0.000	0.000
29	A	110	VAL	0	-0.033	-0.016	39.828	-0.270	-0.270	0.000	0.000	0.000	0.000
30	A	111	TRP	0	0.008	0.002	41.399	-0.311	-0.311	0.000	0.000	0.000	0.000
31	A	112	GLN	0	0.029	0.009	42.815	-0.402	-0.402	0.000	0.000	0.000	0.000
32	A	113	ALA	0	0.020	0.013	43.913	-0.191	-0.191	0.000	0.000	0.000	0.000
33	A	114	MET	0	-0.048	-0.002	45.642	-0.242	-0.242	0.000	0.000	0.000	0.000
34	A	115	ILE	0	-0.022	-0.011	46.728	-0.212	-0.212	0.000	0.000	0.000	0.000
35	A	116	GLU	-1	-0.793	-0.883	48.086	6.341	6.341	0.000	0.000	0.000	0.000
36	A	117	SER	0	-0.002	-0.008	49.367	-0.167	-0.167	0.000	0.000	0.000	0.000
37	A	118	GLN	0	-0.006	-0.019	51.500	-0.245	-0.245	0.000	0.000	0.000	0.000
38	A	119	LYS	1	0.797	0.883	51.473	-6.476	-6.476	0.000	0.000	0.000	0.000
39	A	120	GLU	-1	-0.957	-0.975	52.960	6.118	6.118	0.000	0.000	0.000	0.000
40	A	121	MET	0	-0.117	-0.052	55.867	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.002	0.009	57.920	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	123	ILE	0	-0.042	-0.023	56.332	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	124	GLN	0	-0.019	-0.004	56.275	0.171	0.171	0.000	0.000	0.000	0.000
44	A	125	VAL	0	-0.009	-0.011	53.436	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	126	SER	0	-0.034	-0.014	49.941	0.031	0.031	0.000	0.000	0.000	0.000
46	A	127	LYS	1	0.870	0.901	52.789	-5.938	-5.938	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.824	-0.890	51.007	6.126	6.126	0.000	0.000	0.000	0.000
48	A	129	PHE	0	0.043	0.025	45.499	0.115	0.115	0.000	0.000	0.000	0.000
49	A	130	GLN	0	0.041	0.013	46.240	0.305	0.305	0.000	0.000	0.000	0.000
50	A	131	THR	0	-0.022	-0.008	46.364	0.101	0.101	0.000	0.000	0.000	0.000
51	A	132	ALA	0	-0.008	0.004	44.511	0.167	0.167	0.000	0.000	0.000	0.000
52	A	133	LEU	0	0.002	0.003	41.296	0.230	0.230	0.000	0.000	0.000	0.000
53	A	134	GLY	0	0.015	0.010	41.558	0.208	0.208	0.000	0.000	0.000	0.000
54	A	135	GLU	-1	-0.803	-0.899	41.036	7.857	7.857	0.000	0.000	0.000	0.000
55	A	136	ALA	0	-0.003	-0.002	38.228	0.266	0.266	0.000	0.000	0.000	0.000
56	A	137	GLN	0	0.047	0.031	36.855	0.317	0.317	0.000	0.000	0.000	0.000
57	A	138	GLU	-1	-0.907	-0.944	36.406	8.183	8.183	0.000	0.000	0.000	0.000
58	A	139	ALA	0	-0.046	-0.029	34.865	0.283	0.283	0.000	0.000	0.000	0.000
59	A	140	THR	0	-0.026	-0.032	32.242	0.472	0.472	0.000	0.000	0.000	0.000
60	A	141	ASP	-1	-0.861	-0.927	31.617	9.536	9.536	0.000	0.000	0.000	0.000
61	A	142	LEU	0	-0.086	-0.046	31.247	0.383	0.383	0.000	0.000	0.000	0.000
62	A	143	TYR	0	-0.017	-0.009	25.559	0.655	0.655	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.889	-0.942	27.076	11.307	11.307	0.000	0.000	0.000	0.000
64	A	145	ALA	0	-0.057	-0.027	26.579	0.574	0.574	0.000	0.000	0.000	0.000
65	A	146	SER	0	-0.036	-0.030	25.532	0.252	0.252	0.000	0.000	0.000	0.000
66	A	147	ILE	0	0.051	0.032	21.966	0.756	0.756	0.000	0.000	0.000	0.000
67	A	148	LYS	1	1.010	1.004	21.710	-11.618	-11.618	0.000	0.000	0.000	0.000
68	A	149	LYS	1	0.927	0.975	22.302	-10.821	-10.821	0.000	0.000	0.000	0.000
69	A	150	THR	0	0.015	-0.002	19.136	0.651	0.651	0.000	0.000	0.000	0.000
70	A	151	ASP	-1	-0.899	-0.943	17.421	19.258	19.258	0.000	0.000	0.000	0.000
71	A	152	THR	0	-0.039	-0.030	17.472	0.838	0.838	0.000	0.000	0.000	0.000
72	A	153	ALA	0	-0.006	-0.008	18.493	0.537	0.537	0.000	0.000	0.000	0.000
73	A	154	LYS	1	0.836	0.906	10.857	-26.569	-26.569	0.000	0.000	0.000	0.000
74	A	155	SER	0	-0.022	-0.012	13.520	2.117	2.117	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.022	-0.008	14.920	0.781	0.781	0.000	0.000	0.000	0.000
76	A	157	TYR	0	0.041	0.022	8.746	0.446	0.446	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.848	-0.924	10.150	32.783	32.783	0.000	0.000	0.000	0.000
78	A	159	ALA	0	-0.039	-0.023	10.824	1.971	1.971	0.000	0.000	0.000	0.000
79	A	160	ALA	0	0.031	0.025	13.362	0.354	0.354	0.000	0.000	0.000	0.000
80	A	161	THR	0	0.038	0.012	7.558	0.029	0.029	0.000	0.000	0.000	0.000
81	A	162	LYS	1	0.903	0.961	8.533	-28.322	-28.322	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.813	0.884	10.113	-17.409	-17.409	0.000	0.000	0.000	0.000
83	A	164	LEU	0	0.020	0.010	9.709	-0.755	-0.755	0.000	0.000	0.000	0.000
84	A	165	THR	0	-0.010	-0.015	6.800	1.047	1.047	0.000	0.000	0.000	0.000
85	A	166	GLN	0	-0.034	-0.020	9.170	-2.874	-2.874	0.000	0.000	0.000	0.000
86	A	167	ALA	0	0.005	0.010	12.486	-1.306	-1.306	0.000	0.000	0.000	0.000
87	A	168	GLN	0	0.011	-0.006	6.333	-1.390	-1.390	0.000	0.000	0.000	0.000
88	A	169	ASN	0	-0.019	-0.009	8.108	-0.758	-0.758	0.000	0.000	0.000	0.000
89	A	170	LYS	1	0.892	0.948	11.602	-20.896	-20.896	0.000	0.000	0.000	0.000
90	A	171	LEU	0	0.016	0.024	14.769	-1.121	-1.121	0.000	0.000	0.000	0.000
91	A	172	GLN	0	-0.034	-0.030	11.947	-0.631	-0.631	0.000	0.000	0.000	0.000
92	A	173	SER	0	0.021	0.020	15.782	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	174	LEU	0	-0.098	-0.036	17.304	-1.211	-1.211	0.000	0.000	0.000	0.000
94	A	182	ALA	0	0.061	0.025	22.478	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	183	GLN	0	0.001	-0.007	23.150	0.488	0.488	0.000	0.000	0.000	0.000
96	A	184	ALA	0	0.018	0.002	18.524	0.346	0.346	0.000	0.000	0.000	0.000
97	A	185	GLU	-1	-0.911	-0.953	18.193	13.979	13.979	0.000	0.000	0.000	0.000
98	A	186	ALA	0	0.058	0.025	18.798	0.551	0.551	0.000	0.000	0.000	0.000
99	A	187	ALA	0	-0.032	-0.009	18.873	0.317	0.317	0.000	0.000	0.000	0.000
100	A	188	VAL	0	-0.017	-0.011	13.363	0.873	0.873	0.000	0.000	0.000	0.000
101	A	189	GLU	-1	-0.878	-0.918	15.406	14.333	14.333	0.000	0.000	0.000	0.000
102	A	190	GLN	0	-0.043	-0.031	17.746	-0.225	-0.225	0.000	0.000	0.000	0.000
103	A	191	ALA	0	-0.011	-0.010	14.497	0.252	0.252	0.000	0.000	0.000	0.000
104	A	192	GLY	0	0.019	0.009	13.378	1.195	1.195	0.000	0.000	0.000	0.000
105	A	193	LYS	1	0.864	0.932	14.396	-13.312	-13.312	0.000	0.000	0.000	0.000
106	A	194	GLU	-1	-0.672	-0.799	16.949	16.586	16.586	0.000	0.000	0.000	0.000
107	A	195	ALA	0	-0.042	-0.018	11.884	0.296	0.296	0.000	0.000	0.000	0.000
108	A	196	THR	0	-0.076	-0.055	14.020	0.332	0.332	0.000	0.000	0.000	0.000
109	A	197	GLU	-1	-0.902	-0.956	15.577	14.368	14.368	0.000	0.000	0.000	0.000
110	A	198	ALA	0	-0.004	-0.008	15.378	-0.375	-0.375	0.000	0.000	0.000	0.000
111	A	199	LYS	1	0.889	0.943	10.191	-27.011	-27.011	0.000	0.000	0.000	0.000
112	A	200	GLU	-1	-0.814	-0.896	15.662	13.898	13.898	0.000	0.000	0.000	0.000
113	A	201	ALA	0	-0.045	-0.018	19.210	-0.758	-0.758	0.000	0.000	0.000	0.000
114	A	202	LEU	0	-0.025	-0.016	13.529	-0.207	-0.207	0.000	0.000	0.000	0.000
115	A	203	ASP	-1	-0.925	-0.948	17.822	16.653	16.653	0.000	0.000	0.000	0.000
116	A	204	LYS	1	0.909	0.942	18.834	-13.878	-13.878	0.000	0.000	0.000	0.000
117	A	205	ALA	0	-0.012	0.005	20.427	-0.632	-0.632	0.000	0.000	0.000	0.000
118	A	206	THR	0	-0.011	-0.008	18.234	-0.188	-0.188	0.000	0.000	0.000	0.000
119	A	207	ASP	-1	-0.777	-0.871	20.754	11.808	11.808	0.000	0.000	0.000	0.000
120	A	208	ALA	0	-0.038	-0.020	23.620	-0.608	-0.608	0.000	0.000	0.000	0.000
121	A	209	THR	0	-0.020	-0.013	22.735	-0.547	-0.547	0.000	0.000	0.000	0.000
122	A	210	VAL	0	-0.010	0.000	22.566	-0.320	-0.320	0.000	0.000	0.000	0.000
123	A	211	LYS	1	0.797	0.877	25.295	-12.032	-12.032	0.000	0.000	0.000	0.000
124	A	212	ALA	0	0.022	0.015	28.011	-0.363	-0.363	0.000	0.000	0.000	0.000
125	A	213	GLY	0	0.082	0.028	27.804	-0.320	-0.320	0.000	0.000	0.000	0.000
126	A	214	THR	0	-0.114	-0.068	28.250	-0.261	-0.261	0.000	0.000	0.000	0.000
127	A	215	ASP	-1	-0.825	-0.904	30.527	8.693	8.693	0.000	0.000	0.000	0.000
128	A	216	ALA	0	0.019	0.016	31.483	-0.293	-0.293	0.000	0.000	0.000	0.000
129	A	217	LYS	1	0.903	0.948	28.602	-11.033	-11.033	0.000	0.000	0.000	0.000
130	A	218	ALA	0	0.045	0.027	33.463	-0.256	-0.256	0.000	0.000	0.000	0.000
131	A	219	LYS	1	0.784	0.881	36.356	-8.914	-8.914	0.000	0.000	0.000	0.000
132	A	220	ALA	0	0.024	0.012	36.015	-0.247	-0.247	0.000	0.000	0.000	0.000
133	A	221	GLU	-1	-1.002	-0.989	36.302	8.709	8.709	0.000	0.000	0.000	0.000
134	A	222	LYS	1	0.788	0.868	39.238	-7.893	-7.893	0.000	0.000	0.000	0.000
135	A	223	ALA	0	-0.007	-0.002	41.628	-0.209	-0.209	0.000	0.000	0.000	0.000
136	A	224	ASP	-1	-0.898	-0.917	43.373	7.315	7.315	0.000	0.000	0.000	0.000
137	A	225	ASN	0	-0.119	-0.075	45.511	-0.259	-0.259	0.000	0.000	0.000	0.000
138	A	226	ILE	0	-0.010	0.000	48.594	-0.083	-0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLU)