FMO DATABASE

FMODB ID: MN47Z

Calculation Name: 1TG0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TG0

Chain ID: A

ChEMBL ID:

UniProt ID: P47068

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-399153.071077
FMO2-HF: Nuclear repulsion	372924.852657
FMO2-HF: Total energy	-26228.21842
FMO2-MP2: Total energy	-26306.668468

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:1:GLU)

Summations of interaction energy for fragment #1(A: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.
81.048	58.93	67.312	-32.582	-12.613	0.193

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.771 / q_NPA : -0.833

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	3	GLU	-1	-0.925	-0.964	2.943	29.830	33.064	0.258	-1.752	-1.740	0.001
4	A	4	VAL	0	-0.047	0.015	5.616	-0.068	-0.068	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.015	-0.015	7.349	-2.846	-2.846	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.021	-0.029	2.689	-7.043	-5.226	0.738	-1.013	-1.542	0.012
7	A	7	LYS	1	0.889	0.946	8.143	-21.133	-21.133	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.001	0.003	5.887	2.892	2.892	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.012	0.008	8.895	-3.115	-3.115	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.017	0.024	11.598	1.479	1.479	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.055	-0.042	12.073	-2.863	-2.863	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.042	-0.025	14.697	-2.343	-2.343	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.006	0.009	15.976	0.921	0.921	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.036	-0.031	15.207	0.208	0.208	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.820	0.899	17.336	-14.739	-14.739	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.069	-0.061	19.059	-0.253	-0.253	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.907	-0.948	21.464	12.565	12.565	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.086	-0.037	19.312	-0.960	-0.960	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.060	-0.056	20.954	0.083	0.083	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.851	-0.907	18.096	15.807	15.807	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.809	-0.874	16.415	20.564	20.564	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.056	0.006	13.369	-0.856	-0.856	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.010	-0.016	16.059	-0.563	-0.563	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.028	0.016	12.707	-0.360	-0.360	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.838	-0.915	18.140	13.917	13.917	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.838	0.899	17.581	-15.688	-15.688	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.899	-0.953	16.848	15.317	15.317	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.079	-0.020	15.644	-0.764	-0.764	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.895	-0.937	13.361	21.585	21.585	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.010	-0.001	10.757	-1.234	-1.234	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.023	-0.013	10.666	2.300	2.300	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.012	0.000	5.368	-1.543	-1.543	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.017	-0.021	8.393	0.447	0.447	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.019	-0.005	8.753	-0.922	-0.922	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.012	3.039	3.226	4.631	0.224	-0.650	-0.979	0.006
36	A	36	GLU	-1	-0.927	-0.945	5.919	24.308	24.308	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.811	-0.915	7.252	29.409	29.409	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.098	-0.065	5.799	7.781	7.781	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.970	-0.981	6.385	29.095	29.095	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.019	-0.008	8.010	0.674	0.674	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.096	-0.112	1.350	-24.188	-55.069	60.559	-25.037	-4.642	0.109
42	A	42	PHE	0	0.045	0.028	7.563	-4.476	-4.476	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.010	-0.022	9.859	3.033	3.033	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.874	-0.931	11.705	17.629	17.629	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.052	-0.060	14.119	0.770	0.770	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.030	0.004	16.782	-1.023	-1.023	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.787	-0.897	20.469	13.279	13.279	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.056	-0.059	22.530	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.098	-0.041	25.698	-0.819	-0.819	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.037	-0.006	25.360	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.930	-0.954	24.607	11.951	11.951	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.064	-0.039	18.678	0.402	0.402	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.035	-0.004	18.655	-0.432	-0.432	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.902	-0.988	15.861	19.351	19.351	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.048	0.031	14.919	-1.214	-1.214	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.013	-0.001	12.167	2.220	2.220	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.025	-0.015	8.701	-1.349	-1.349	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.031	0.023	9.904	3.585	3.585	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.867	0.942	1.927	-103.855	-101.754	5.534	-4.113	-3.522	0.065
60	A	60	SER	0	-0.049	-0.024	7.349	-0.591	-0.591	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.024	-0.014	10.022	-2.684	-2.684	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.019	0.005	7.003	-2.741	-2.741	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.015	-0.001	8.203	2.190	2.190	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.026	0.008	4.412	-1.290	-1.084	-0.001	-0.017	-0.188	0.000
65	A	65	GLN	0	0.011	0.010	7.302	-3.908	-3.908	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.052	-0.026	9.757	0.857	0.857	0.000	0.000	0.000	0.000

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