FMO DATABASE

FMODB ID: J37R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-542368.876077
FMO2-HF: Nuclear repulsion	504720.438547
FMO2-HF: Total energy	-37648.43753
FMO2-MP2: Total energy	-37754.404793

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.
-33.677	-29.663	2.603	-2.677	-3.94	0.022

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 : -0.913 / q_NPA : -0.970

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	0.935	0.980	3.842	-28.768	-27.326	-0.015	-0.735	-0.692	0.003
4	A	28	ASP	-1	-0.837	-0.919	6.976	23.747	23.747	0.000	0.000	0.000	0.000
5	A	29	LEU	0	-0.044	-0.029	10.444	-0.378	-0.378	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.941	0.958	13.139	-15.196	-15.196	0.000	0.000	0.000	0.000
7	A	31	GLY	0	-0.002	-0.005	16.455	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.008	0.011	16.580	-0.262	-0.262	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.871	-0.931	19.776	11.402	11.402	0.000	0.000	0.000	0.000
10	A	34	GLU	-1	-0.970	-1.001	22.125	10.969	10.969	0.000	0.000	0.000	0.000
11	A	35	VAL	0	-0.035	-0.004	17.632	0.485	0.485	0.000	0.000	0.000	0.000
12	A	36	VAL	0	0.007	-0.002	20.855	-0.445	-0.445	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.033	-0.018	19.275	0.385	0.385	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.979	0.995	22.570	-11.711	-11.711	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.011	-0.003	24.305	0.317	0.317	0.000	0.000	0.000	0.000
16	A	40	LYS	1	0.997	0.993	27.267	-9.368	-9.368	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.850	0.896	30.790	-8.877	-8.877	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.917	0.964	27.041	-11.110	-11.110	0.000	0.000	0.000	0.000
19	A	43	GLU	-1	-0.862	-0.911	26.937	10.843	10.843	0.000	0.000	0.000	0.000
20	A	44	ILE	0	-0.020	-0.005	23.076	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	45	ILE	0	0.008	-0.002	24.076	0.334	0.334	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.033	-0.022	19.231	-0.238	-0.238	0.000	0.000	0.000	0.000
23	A	47	LYS	1	0.970	0.971	22.411	-10.351	-10.351	0.000	0.000	0.000	0.000
24	A	48	ASN	0	-0.034	-0.003	22.079	0.337	0.337	0.000	0.000	0.000	0.000
25	A	49	PRO	0	-0.025	-0.006	17.573	0.110	0.110	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.894	0.955	12.292	-21.199	-21.199	0.000	0.000	0.000	0.000
27	A	51	VAL	0	-0.017	-0.028	12.424	0.316	0.316	0.000	0.000	0.000	0.000
28	A	52	ASN	0	0.009	0.012	7.661	-1.522	-1.522	0.000	0.000	0.000	0.000
29	A	53	VAL	0	-0.038	-0.024	7.964	-1.258	-1.258	0.000	0.000	0.000	0.000
30	A	54	MET	0	0.060	0.030	2.368	-5.846	-3.743	2.620	-1.916	-2.808	0.019
31	A	55	GLU	-1	-0.921	-0.971	4.327	21.601	21.728	-0.001	-0.011	-0.115	0.000
32	A	56	PHE	0	0.026	0.008	4.686	7.166	7.508	-0.001	-0.015	-0.325	0.000
33	A	57	MET	0	-0.028	-0.018	6.284	-5.034	-5.034	0.000	0.000	0.000	0.000
34	A	58	GLY	0	0.027	0.024	9.485	-2.403	-2.403	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.002	0.009	10.207	-2.981	-2.981	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.909	0.959	8.918	-21.058	-21.058	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.012	-0.002	7.289	-1.755	-1.755	0.000	0.000	0.000	0.000
38	A	62	TYR	0	0.017	-0.008	8.328	1.918	1.918	0.000	0.000	0.000	0.000
39	A	63	GLN	0	-0.006	0.002	8.235	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.026	0.009	10.929	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.011	0.001	14.193	-0.401	-0.401	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.065	0.020	16.462	-0.185	-0.185	0.000	0.000	0.000	0.000
43	A	67	LYS	1	0.912	0.958	20.161	-11.564	-11.564	0.000	0.000	0.000	0.000
44	A	68	ALA	0	0.045	0.025	22.732	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	69	ARG	1	0.901	0.953	24.453	-10.682	-10.682	0.000	0.000	0.000	0.000
46	A	70	GLU	-1	-0.852	-0.911	27.085	10.813	10.813	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.872	0.930	28.866	-10.426	-10.426	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.007	-0.008	31.253	0.310	0.310	0.000	0.000	0.000	0.000
49	A	73	LEU	0	0.001	-0.008	31.712	0.006	0.006	0.000	0.000	0.000	0.000
50	A	74	GLU	-1	-0.897	-0.949	34.898	8.037	8.037	0.000	0.000	0.000	0.000
51	A	75	ALA	0	-0.035	-0.012	38.413	0.049	0.049	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.938	-0.961	40.367	7.150	7.150	0.000	0.000	0.000	0.000
53	A	77	MET	0	-0.045	-0.030	42.383	0.002	0.002	0.000	0.000	0.000	0.000
54	A	78	GLU	-1	-0.945	-0.960	45.773	6.127	6.127	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.021	-0.012	47.211	0.020	0.020	0.000	0.000	0.000	0.000
56	A	80	PRO	0	-0.002	0.003	50.991	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	81	GLU	-1	-0.820	-0.899	54.716	5.644	5.644	0.000	0.000	0.000	0.000
58	A	82	ASP	-1	-0.872	-0.939	56.788	5.261	5.261	0.000	0.000	0.000	0.000
59	A	83	ASP	-1	-0.912	-0.957	53.726	5.809	5.809	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.031	-0.028	52.089	0.049	0.049	0.000	0.000	0.000	0.000
61	A	85	GLU	-1	-0.953	-0.991	54.450	5.266	5.266	0.000	0.000	0.000	0.000
62	A	86	LEU	0	-0.022	-0.001	56.879	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	87	VAL	0	0.017	-0.002	51.519	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	88	MET	0	-0.049	0.005	54.683	0.028	0.028	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.036	-0.024	56.087	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	GLN	0	-0.062	-0.020	57.107	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	91	THR	0	-0.076	-0.043	53.055	0.038	0.038	0.000	0.000	0.000	0.000
68	A	92	GLY	0	-0.014	0.004	55.419	0.022	0.022	0.000	0.000	0.000	0.000
69	A	93	ALA	0	-0.032	0.005	51.615	0.034	0.034	0.000	0.000	0.000	0.000
70	A	94	SER	0	0.040	0.015	50.685	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.967	0.938	52.296	-5.617	-5.617	0.000	0.000	0.000	0.000
72	A	96	GLU	-1	-0.982	-0.982	46.789	6.708	6.708	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.835	-0.922	47.332	6.749	6.749	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.002	0.009	47.961	0.102	0.102	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.002	-0.010	47.621	0.034	0.034	0.000	0.000	0.000	0.000
76	A	100	ARG	1	0.909	0.952	41.894	-6.994	-6.994	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.065	-0.034	44.364	0.168	0.168	0.000	0.000	0.000	0.000
78	A	102	LEU	0	0.074	0.026	45.619	0.100	0.100	0.000	0.000	0.000	0.000
79	A	103	GLN	0	-0.037	-0.014	42.875	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	104	GLU	-1	-0.927	-0.950	39.365	8.289	8.289	0.000	0.000	0.000	0.000
81	A	105	THR	0	-0.080	-0.045	41.666	0.189	0.189	0.000	0.000	0.000	0.000
82	A	106	GLY	0	-0.030	-0.008	43.777	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	107	GLY	0	0.017	-0.002	44.750	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	108	ASP	-1	-0.899	-0.931	47.533	6.309	6.309	0.000	0.000	0.000	0.000
85	A	109	LEU	0	0.069	0.019	49.244	0.048	0.048	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.011	-0.001	51.506	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	111	GLU	-1	-0.922	-0.976	45.825	6.977	6.977	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.036	-0.012	47.954	0.081	0.081	0.000	0.000	0.000	0.000
89	A	113	ILE	0	-0.014	-0.020	48.960	0.005	0.005	0.000	0.000	0.000	0.000
90	A	114	MET	0	-0.062	-0.030	49.651	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.882	0.966	40.777	-7.287	-7.287	0.000	0.000	0.000	0.000
92	A	116	LEU	0	-0.046	-0.010	47.223	0.065	0.065	0.000	0.000	0.000	0.000

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