FMO DATABASE

FMODB ID: KG853

Calculation Name: 1TBR-R-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TBR

Chain ID: R

ChEMBL ID:

UniProt ID: Q06684

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	OptHSide
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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596026.47169
FMO2-HF: Nuclear repulsion	553923.247111
FMO2-HF: Total energy	-42103.224579
FMO2-MP2: Total energy	-42215.398645

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(R:1:GLU)

Summations of interaction energy for fragment #1(R:1: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.
100.766	101.842	23.334	-10.286	-14.123	-0.008

Interaction energy analysis for fragmet #1(R:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.896 / q_NPA : -0.951

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	R	3	GLY	0	-0.024	-0.021	3.688	-10.061	-8.231	0.003	-0.990	-0.843	0.007
4	R	4	GLU	-1	-0.963	-0.996	5.072	35.875	36.100	-0.001	-0.006	-0.218	0.000
5	R	5	PRO	0	0.020	0.011	2.285	-6.995	-6.993	3.650	-0.827	-2.825	0.005
6	R	6	CYS	0	-0.026	-0.013	4.133	-0.589	-0.096	0.024	-0.119	-0.398	0.000
7	R	7	ALA	0	-0.028	0.021	6.037	-3.851	-3.851	0.000	0.000	0.000	0.000
8	R	8	CYS	0	-0.037	-0.006	8.630	2.158	2.158	0.000	0.000	0.000	0.000
9	R	9	PRO	0	-0.002	0.000	11.253	-1.025	-1.025	0.000	0.000	0.000	0.000
10	R	10	HIS	0	0.007	-0.008	13.475	0.167	0.167	0.000	0.000	0.000	0.000
11	R	11	ALA	0	-0.015	0.007	16.868	-0.864	-0.864	0.000	0.000	0.000	0.000
12	R	12	LEU	0	0.014	0.009	17.880	0.776	0.776	0.000	0.000	0.000	0.000
13	R	13	HIS	0	-0.035	-0.034	18.271	-0.374	-0.374	0.000	0.000	0.000	0.000
14	R	14	ARG	1	0.807	0.851	18.496	-11.326	-11.326	0.000	0.000	0.000	0.000
15	R	15	VAL	0	-0.055	-0.008	16.019	-0.324	-0.324	0.000	0.000	0.000	0.000
16	R	16	CYS	0	-0.022	0.010	18.530	0.372	0.372	0.000	0.000	0.000	0.000
17	R	17	GLY	0	0.047	0.011	16.035	0.223	0.223	0.000	0.000	0.000	0.000
18	R	18	SER	0	-0.012	-0.021	16.011	-0.377	-0.377	0.000	0.000	0.000	0.000
19	R	19	ASP	-1	-0.792	-0.864	14.320	18.349	18.349	0.000	0.000	0.000	0.000
20	R	20	GLY	0	-0.013	0.003	17.568	-0.492	-0.492	0.000	0.000	0.000	0.000
21	R	21	GLU	-1	-0.868	-0.923	15.520	16.663	16.663	0.000	0.000	0.000	0.000
22	R	22	THR	0	0.032	0.007	17.769	0.315	0.315	0.000	0.000	0.000	0.000
23	R	23	TYR	0	-0.050	-0.053	11.578	1.214	1.214	0.000	0.000	0.000	0.000
24	R	24	SER	0	0.016	-0.010	15.107	-0.734	-0.734	0.000	0.000	0.000	0.000
25	R	25	ASN	0	0.020	0.025	13.440	0.566	0.566	0.000	0.000	0.000	0.000
26	R	26	PRO	0	0.064	0.015	13.566	0.997	0.997	0.000	0.000	0.000	0.000
27	R	28	THR	0	0.002	-0.018	8.873	2.105	2.105	0.000	0.000	0.000	0.000
28	R	29	LEU	0	0.007	0.015	9.723	1.043	1.043	0.000	0.000	0.000	0.000
29	R	30	ASN	0	-0.042	-0.035	6.543	-0.001	-0.001	0.000	0.000	0.000	0.000
30	R	32	ALA	0	0.070	0.033	4.773	3.505	3.600	-0.001	-0.005	-0.089	0.000
31	R	33	LYS	1	0.815	0.908	6.738	-25.994	-25.994	0.000	0.000	0.000	0.000
32	R	34	PHE	0	-0.094	-0.050	2.501	-8.448	-5.380	1.918	-2.108	-2.877	0.022
33	R	35	ASN	0	-0.035	-0.025	1.866	3.079	-1.649	17.741	-6.193	-6.820	-0.042
34	R	36	GLY	0	0.030	0.024	4.238	-4.109	-4.018	0.000	-0.038	-0.053	0.000
35	R	37	LYS	1	0.788	0.894	7.733	-22.237	-22.237	0.000	0.000	0.000	0.000
36	R	38	PRO	0	0.063	0.015	8.440	-0.157	-0.157	0.000	0.000	0.000	0.000
37	R	39	GLU	-1	-0.937	-0.954	10.099	17.645	17.645	0.000	0.000	0.000	0.000
38	R	40	LEU	0	-0.060	-0.007	10.074	-1.243	-1.243	0.000	0.000	0.000	0.000
39	R	41	VAL	0	0.001	-0.006	12.264	1.551	1.551	0.000	0.000	0.000	0.000
40	R	42	LYS	1	0.831	0.900	14.512	-15.564	-15.564	0.000	0.000	0.000	0.000
41	R	43	VAL	0	-0.029	0.001	16.787	-0.293	-0.293	0.000	0.000	0.000	0.000
42	R	44	HIS	0	-0.050	-0.044	20.344	-0.519	-0.519	0.000	0.000	0.000	0.000
43	R	45	ASP	-1	-0.821	-0.897	20.612	14.574	14.574	0.000	0.000	0.000	0.000
44	R	46	GLY	0	0.024	0.031	22.074	-0.427	-0.427	0.000	0.000	0.000	0.000
45	R	47	PRO	0	-0.020	-0.020	21.937	0.588	0.588	0.000	0.000	0.000	0.000
46	R	49	GLU	-1	-0.894	-0.944	23.492	11.836	11.836	0.000	0.000	0.000	0.000
47	R	50	PRO	0	-0.043	-0.038	26.495	0.174	0.174	0.000	0.000	0.000	0.000
48	R	51	ASP	-1	-0.759	-0.832	26.858	11.107	11.107	0.000	0.000	0.000	0.000
49	R	52	GLU	-1	-0.936	-0.968	29.586	9.019	9.019	0.000	0.000	0.000	0.000
50	R	53	ASP	-1	-0.964	-0.961	32.546	8.173	8.173	0.000	0.000	0.000	0.000
51	R	54	GLU	-1	-1.005	-1.023	31.945	8.822	8.822	0.000	0.000	0.000	0.000
52	R	55	ASP	-1	-0.863	-0.929	36.192	7.106	7.106	0.000	0.000	0.000	0.000
53	R	56	VAL	0	-0.006	-0.024	35.624	-0.075	-0.075	0.000	0.000	0.000	0.000
54	R	57	CYS	0	-0.042	0.004	38.760	0.200	0.200	0.000	0.000	0.000	0.000
55	R	58	GLN	0	0.000	0.008	40.247	-0.273	-0.273	0.000	0.000	0.000	0.000
56	R	59	GLU	-1	-0.982	-0.988	42.682	6.918	6.918	0.000	0.000	0.000	0.000
57	R	60	CYS	0	-0.034	0.001	45.388	0.056	0.056	0.000	0.000	0.000	0.000
58	R	61	ASP	-1	-0.848	-0.916	46.759	6.336	6.336	0.000	0.000	0.000	0.000
59	R	62	GLY	0	-0.069	-0.034	49.161	-0.051	-0.051	0.000	0.000	0.000	0.000
60	R	63	ASP	-1	-0.932	-0.958	51.417	5.739	5.739	0.000	0.000	0.000	0.000
61	R	64	GLU	-1	-0.941	-0.962	53.293	5.148	5.148	0.000	0.000	0.000	0.000
62	R	65	TYR	0	-0.055	-0.023	55.464	0.011	0.011	0.000	0.000	0.000	0.000
63	R	66	LYS	1	0.831	0.891	55.881	-5.459	-5.459	0.000	0.000	0.000	0.000
64	R	67	PRO	0	0.004	-0.004	54.918	0.069	0.069	0.000	0.000	0.000	0.000
65	R	68	VAL	0	-0.003	0.016	51.257	-0.098	-0.098	0.000	0.000	0.000	0.000
66	R	69	CYS	0	-0.089	-0.008	52.676	0.048	0.048	0.000	0.000	0.000	0.000
67	R	70	GLY	0	0.110	0.046	48.534	0.003	0.003	0.000	0.000	0.000	0.000
68	R	71	SER	0	-0.036	-0.029	45.622	-0.059	-0.059	0.000	0.000	0.000	0.000
69	R	72	ASP	-1	-0.707	-0.839	44.890	6.741	6.741	0.000	0.000	0.000	0.000
70	R	73	ASP	-1	-0.904	-0.951	46.856	5.958	5.958	0.000	0.000	0.000	0.000
71	R	74	ILE	0	0.008	0.025	45.972	-0.085	-0.085	0.000	0.000	0.000	0.000
72	R	75	THR	0	-0.041	-0.031	50.019	-0.074	-0.074	0.000	0.000	0.000	0.000
73	R	76	TYR	0	-0.022	-0.030	45.496	0.058	0.058	0.000	0.000	0.000	0.000
74	R	77	ASP	-1	-0.870	-0.939	51.121	5.852	5.852	0.000	0.000	0.000	0.000
75	R	78	ASN	0	0.026	0.015	50.446	0.003	0.003	0.000	0.000	0.000	0.000
76	R	79	ASN	0	-0.014	-0.042	48.859	0.013	0.013	0.000	0.000	0.000	0.000
77	R	81	ARG	1	0.878	0.912	45.538	-6.376	-6.376	0.000	0.000	0.000	0.000
78	R	82	LEU	0	-0.028	0.012	45.438	0.103	0.103	0.000	0.000	0.000	0.000
79	R	83	GLU	-1	-0.864	-0.935	43.920	6.763	6.763	0.000	0.000	0.000	0.000
80	R	85	ALA	0	0.073	0.044	40.682	0.188	0.188	0.000	0.000	0.000	0.000
81	R	86	SER	0	-0.106	-0.043	40.202	0.230	0.230	0.000	0.000	0.000	0.000
82	R	87	ILE	0	0.001	-0.003	35.914	0.214	0.214	0.000	0.000	0.000	0.000
83	R	88	SER	0	-0.012	-0.028	35.816	0.159	0.159	0.000	0.000	0.000	0.000
84	R	89	SER	0	-0.009	-0.003	37.522	0.090	0.090	0.000	0.000	0.000	0.000
85	R	90	SER	0	-0.074	-0.044	40.069	0.041	0.041	0.000	0.000	0.000	0.000
86	R	91	PRO	0	-0.025	-0.023	35.873	-0.087	-0.087	0.000	0.000	0.000	0.000
87	R	92	GLY	0	-0.026	-0.020	38.058	-0.023	-0.023	0.000	0.000	0.000	0.000
88	R	93	VAL	0	-0.084	-0.010	39.823	-0.141	-0.141	0.000	0.000	0.000	0.000
89	R	94	GLU	-1	-0.924	-0.968	43.468	6.909	6.909	0.000	0.000	0.000	0.000
90	R	95	LEU	0	-0.023	-0.010	46.206	-0.099	-0.099	0.000	0.000	0.000	0.000
91	R	96	LYS	1	0.789	0.905	49.818	-6.034	-6.034	0.000	0.000	0.000	0.000
92	R	97	HIS	0	-0.107	-0.077	51.951	-0.098	-0.098	0.000	0.000	0.000	0.000
93	R	98	GLU	-1	-0.877	-0.931	54.922	5.419	5.419	0.000	0.000	0.000	0.000
94	R	99	GLY	0	-0.033	-0.012	56.896	-0.075	-0.075	0.000	0.000	0.000	0.000
95	R	100	PRO	0	0.030	-0.008	56.428	0.079	0.079	0.000	0.000	0.000	0.000
96	R	102	ARG	1	0.886	0.950	55.854	-5.354	-5.354	0.000	0.000	0.000	0.000
97	R	103	THR	0	-0.044	-0.023	54.131	-0.119	-0.119	0.000	0.000	0.000	0.000

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