FMO DATABASE

FMODB ID: GNZ41

Calculation Name: 1TS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TS9

Chain ID: A

ChEMBL ID:

UniProt ID: O28362

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-751355.338464
FMO2-HF: Nuclear repulsion	711617.169951
FMO2-HF: Total energy	-39738.168513
FMO2-MP2: Total energy	-39853.151159

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-12.862	-7.895	1.128	-1.823	-4.275	0.01

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.013

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	7	GLY	0	0.027	0.015	3.388	-4.716	-1.991	0.041	-1.092	-1.675	0.008
4	A	8	VAL	0	0.001	-0.006	2.564	-2.061	-0.972	0.212	-0.308	-0.994	-0.001
5	A	9	GLU	-1	-0.887	-0.931	4.829	-0.691	-0.426	-0.001	-0.034	-0.230	0.000
6	A	10	LEU	0	-0.019	-0.013	6.758	0.112	0.112	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.029	-0.007	7.669	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.002	-0.006	9.884	0.001	0.001	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.883	0.966	11.150	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.879	-0.921	13.012	0.136	0.136	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.044	-0.085	11.961	0.076	0.076	0.000	0.000	0.000	0.000
12	A	16	ILE	0	0.019	0.014	16.462	0.036	0.036	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.020	0.016	18.269	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.089	-0.031	12.808	0.043	0.043	0.000	0.000	0.000	0.000
15	A	19	MET	0	0.037	0.031	16.104	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.020	-0.021	15.790	0.093	0.093	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.827	-0.926	17.586	0.365	0.365	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.028	0.003	18.496	0.047	0.047	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.048	-0.035	17.157	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.834	-0.900	18.714	0.324	0.324	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.014	-0.039	21.235	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	PRO	0	-0.011	0.020	23.726	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.031	0.003	26.601	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.103	0.020	27.752	0.011	0.011	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.043	-0.009	28.504	0.011	0.011	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.779	-0.876	25.412	0.167	0.167	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.011	0.008	23.887	0.023	0.023	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.021	0.009	23.790	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.049	-0.013	24.254	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.938	0.963	19.706	-0.354	-0.354	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.001	-0.010	21.376	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.882	-0.942	20.292	0.249	0.249	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.075	-0.021	18.556	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.041	0.007	21.291	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.849	-0.932	23.701	0.062	0.062	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.822	-0.888	17.860	0.165	0.165	0.000	0.000	0.000	0.000
37	A	41	THR	0	0.016	0.021	22.495	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	42	GLN	0	-0.008	-0.005	21.410	0.003	0.003	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.025	-0.021	21.271	0.006	0.006	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.016	0.011	23.275	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.014	0.017	18.044	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.931	0.978	22.498	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.001	0.002	21.745	0.008	0.008	0.000	0.000	0.000	0.000
44	A	48	MET	0	0.060	0.037	24.666	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.076	-0.045	25.183	0.016	0.016	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.899	-0.964	26.693	0.195	0.195	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.947	0.966	28.724	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.026	0.019	30.523	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.006	0.016	29.273	0.008	0.008	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.946	0.972	27.159	-0.145	-0.145	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.012	0.023	26.848	0.005	0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.012	0.007	22.716	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.008	0.004	23.580	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.781	0.881	18.304	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.978	0.980	19.905	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.021	0.023	20.648	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.784	0.891	20.007	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.086	-0.061	15.081	0.011	0.011	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.013	0.002	15.190	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.845	0.927	13.736	-0.408	-0.408	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.029	0.009	11.720	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	66	TRP	0	-0.015	0.000	11.444	0.238	0.238	0.000	0.000	0.000	0.000
63	A	67	TYR	0	0.027	-0.010	6.864	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.919	0.957	6.988	0.025	0.025	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.066	0.033	7.828	0.203	0.203	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.887	0.965	2.609	-6.149	-5.345	0.877	-0.376	-1.305	0.003
67	A	71	ILE	0	0.057	0.027	8.626	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	72	MET	0	-0.054	-0.013	5.711	0.096	0.096	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.925	0.969	9.327	-0.828	-0.828	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.003	-0.001	8.580	0.074	0.074	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.990	0.997	11.732	-0.360	-0.360	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.065	0.014	14.259	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.885	-0.944	16.801	0.099	0.099	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.067	-0.044	10.320	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.003	0.001	12.893	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.015	-0.010	15.332	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.009	-0.022	16.303	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.990	0.991	19.315	0.028	0.028	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.078	0.018	17.846	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.888	-0.941	17.149	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.854	-0.923	17.798	-0.130	-0.130	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.818	0.887	13.074	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.059	0.050	13.017	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.962	0.987	12.660	0.135	0.135	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.868	0.927	13.008	0.036	0.036	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.051	0.028	9.453	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.019	0.007	8.312	-0.220	-0.220	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.039	-0.021	9.625	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	93	MET	0	0.015	-0.009	7.102	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.013	0.023	4.954	-0.204	-0.204	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.951	0.966	6.327	0.391	0.391	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.946	0.968	8.894	0.299	0.299	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.031	-0.001	4.126	-0.002	0.082	-0.001	-0.013	-0.071	0.000
94	A	98	LYS	1	0.873	0.941	4.891	1.367	1.367	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.040	0.038	7.781	0.113	0.113	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.062	-0.017	10.348	0.075	0.075	0.000	0.000	0.000	0.000
97	A	101	TRP	0	0.069	0.016	12.338	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.031	-0.010	13.037	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)