FMO DATABASE

FMODB ID: LJ969

Calculation Name: 1TR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TR8

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0K9

Base Structure: X-ray

Registration Date: 2023-06-19

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-543000.239466
FMO2-HF: Nuclear repulsion	505350.797812
FMO2-HF: Total energy	-37649.441654
FMO2-MP2: Total energy	-37755.428402

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:25:ASP)

Summations of interaction energy for fragment #1(A:25: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.
-31.925	-28.039	2.322	-2.461	-3.747	0.017

Interaction energy analysis for fragmet #1(A:25:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.902 / q_NPA : -0.961

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

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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	27	LYS	1	0.944	0.984	3.859	-27.742	-26.273	-0.012	-0.734	-0.723	0.003
4	A	28	ASP	-1	-0.866	-0.931	6.919	23.277	23.277	0.000	0.000	0.000	0.000
5	A	29	LEU	0	-0.029	-0.021	10.521	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.957	0.966	13.116	-15.310	-15.310	0.000	0.000	0.000	0.000
7	A	31	GLY	0	0.014	-0.002	16.335	-0.209	-0.209	0.000	0.000	0.000	0.000
8	A	32	VAL	0	-0.007	0.009	16.729	-0.441	-0.441	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.857	-0.922	19.795	11.392	11.392	0.000	0.000	0.000	0.000
10	A	34	GLU	-1	-0.872	-0.935	22.835	10.680	10.680	0.000	0.000	0.000	0.000
11	A	35	VAL	0	-0.022	-0.001	18.015	0.453	0.453	0.000	0.000	0.000	0.000
12	A	36	VAL	0	-0.008	-0.010	21.332	-0.398	-0.398	0.000	0.000	0.000	0.000
13	A	37	ILE	0	0.007	0.011	19.312	0.258	0.258	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.897	0.926	22.622	-11.660	-11.660	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.014	0.008	24.750	0.318	0.318	0.000	0.000	0.000	0.000
16	A	40	LYS	1	0.994	0.989	27.682	-9.236	-9.236	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.847	0.904	30.980	-8.740	-8.740	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.833	0.910	28.000	-10.809	-10.809	0.000	0.000	0.000	0.000
19	A	43	GLU	-1	-0.772	-0.850	27.187	10.911	10.911	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.009	-0.008	23.659	-0.232	-0.232	0.000	0.000	0.000	0.000
21	A	45	ILE	0	-0.023	-0.008	23.951	0.425	0.425	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.018	-0.014	19.248	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	47	LYS	1	0.883	0.922	22.476	-10.329	-10.329	0.000	0.000	0.000	0.000
24	A	48	ASN	0	-0.041	-0.024	22.368	0.083	0.083	0.000	0.000	0.000	0.000
25	A	49	PRO	0	-0.041	0.001	17.701	0.105	0.105	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.876	0.931	11.907	-21.967	-21.967	0.000	0.000	0.000	0.000
27	A	51	VAL	0	-0.004	-0.015	12.848	0.138	0.138	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.019	-0.007	8.150	-1.389	-1.389	0.000	0.000	0.000	0.000
29	A	53	VAL	0	-0.021	-0.017	8.090	-1.470	-1.470	0.000	0.000	0.000	0.000
30	A	54	MET	0	0.058	0.032	2.204	-4.263	-2.366	2.336	-1.669	-2.563	0.014
31	A	55	GLU	-1	-0.884	-0.963	4.129	21.184	21.366	-0.001	-0.019	-0.162	0.000
32	A	56	PHE	0	0.028	0.008	4.246	5.458	5.796	-0.001	-0.039	-0.299	0.000
33	A	57	MET	0	-0.029	-0.018	6.726	-4.837	-4.837	0.000	0.000	0.000	0.000
34	A	58	GLY	0	0.030	0.026	9.794	-2.353	-2.353	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.035	-0.010	10.160	-3.145	-3.145	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.931	0.978	8.639	-20.633	-20.633	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.026	-0.007	6.814	-0.914	-0.914	0.000	0.000	0.000	0.000
38	A	62	TYR	0	0.012	-0.005	7.957	2.051	2.051	0.000	0.000	0.000	0.000
39	A	63	GLN	0	0.012	0.018	8.227	0.293	0.293	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.042	0.014	11.211	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.032	-0.015	14.695	0.056	0.056	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.068	0.023	16.729	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.912	0.953	20.504	-11.305	-11.305	0.000	0.000	0.000	0.000
44	A	68	ALA	0	0.038	0.025	22.762	-0.170	-0.170	0.000	0.000	0.000	0.000
45	A	69	ARG	1	0.915	0.958	24.476	-10.563	-10.563	0.000	0.000	0.000	0.000
46	A	70	GLU	-1	-0.795	-0.879	27.029	11.067	11.067	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.847	0.915	28.226	-10.504	-10.504	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.044	-0.042	31.528	0.303	0.303	0.000	0.000	0.000	0.000
49	A	73	LEU	0	-0.018	-0.014	31.377	0.025	0.025	0.000	0.000	0.000	0.000
50	A	74	GLU	-1	-0.838	-0.897	35.037	8.292	8.292	0.000	0.000	0.000	0.000
51	A	75	ALA	0	-0.033	-0.018	38.557	0.087	0.087	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.921	-0.955	40.199	7.008	7.008	0.000	0.000	0.000	0.000
53	A	77	MET	0	-0.052	-0.020	42.193	0.036	0.036	0.000	0.000	0.000	0.000
54	A	78	GLU	-1	-0.941	-0.958	45.510	6.089	6.089	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.030	-0.020	47.194	0.066	0.066	0.000	0.000	0.000	0.000
56	A	80	PRO	0	-0.004	0.006	50.951	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	81	GLU	-1	-0.766	-0.863	54.744	5.658	5.658	0.000	0.000	0.000	0.000
58	A	82	ASP	-1	-0.909	-0.959	56.825	5.285	5.285	0.000	0.000	0.000	0.000
59	A	83	ASP	-1	-0.850	-0.929	53.713	5.791	5.791	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.024	-0.013	52.167	0.044	0.044	0.000	0.000	0.000	0.000
61	A	85	GLU	-1	-0.874	-0.949	54.566	5.308	5.308	0.000	0.000	0.000	0.000
62	A	86	LEU	0	-0.023	0.000	57.345	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	87	VAL	0	0.034	0.005	51.564	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	88	MET	0	-0.046	0.021	54.982	0.015	0.015	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.058	-0.037	56.362	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	90	GLN	0	-0.085	-0.038	57.327	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	91	THR	0	-0.059	-0.039	53.010	0.061	0.061	0.000	0.000	0.000	0.000
68	A	92	GLY	0	-0.042	-0.009	55.303	0.027	0.027	0.000	0.000	0.000	0.000
69	A	93	ALA	0	-0.028	0.000	51.389	0.025	0.025	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.012	-0.040	50.458	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.876	0.876	52.248	-5.578	-5.578	0.000	0.000	0.000	0.000
72	A	96	GLU	-1	-0.881	-0.901	46.302	6.775	6.775	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.813	-0.879	47.310	6.697	6.697	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.020	0.014	48.167	0.100	0.100	0.000	0.000	0.000	0.000
75	A	99	THR	0	0.000	-0.006	47.710	0.021	0.021	0.000	0.000	0.000	0.000
76	A	100	ARG	1	0.777	0.857	42.885	-6.850	-6.850	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.048	-0.027	44.341	0.177	0.177	0.000	0.000	0.000	0.000
78	A	102	LEU	0	0.047	0.022	45.760	0.096	0.096	0.000	0.000	0.000	0.000
79	A	103	GLN	0	-0.027	-0.026	43.173	0.018	0.018	0.000	0.000	0.000	0.000
80	A	104	GLU	-1	-0.876	-0.909	40.122	8.085	8.085	0.000	0.000	0.000	0.000
81	A	105	THR	0	-0.051	-0.028	41.866	0.183	0.183	0.000	0.000	0.000	0.000
82	A	106	GLY	0	-0.056	-0.019	43.862	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	107	GLY	0	0.036	0.016	44.599	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	108	ASP	-1	-0.891	-0.934	47.510	6.203	6.203	0.000	0.000	0.000	0.000
85	A	109	LEU	0	0.062	0.024	49.319	0.058	0.058	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.027	-0.005	51.903	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	111	GLU	-1	-0.934	-0.989	45.213	7.063	7.063	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.032	-0.014	48.151	0.064	0.064	0.000	0.000	0.000	0.000
89	A	113	ILE	0	-0.003	-0.007	49.150	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	114	MET	0	-0.081	-0.041	49.703	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.807	0.906	41.352	-7.216	-7.216	0.000	0.000	0.000	0.000
92	A	116	LEU	0	-0.045	-0.013	47.252	0.065	0.065	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ASP)