FMO DATABASE

FMODB ID: 1N56Z

Calculation Name: 1TSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TSJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-22

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	122
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-998185.778427
FMO2-HF: Nuclear repulsion	949062.959648
FMO2-HF: Total energy	-49122.818779
FMO2-MP2: Total energy	-49263.168933

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:MET)

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

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.
0.0049999999999992	2.019	0.261	-0.651	-1.623	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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	ILE	0	0.006	0.012	3.838	0.631	1.848	-0.006	-0.484	-0.727	0.001
4	A	4	PRO	0	0.023	0.016	5.877	0.554	0.554	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.776	0.851	9.210	0.796	0.796	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.022	-0.018	12.409	0.140	0.140	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.028	0.026	9.296	-0.172	-0.172	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.002	0.001	11.907	0.096	0.096	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.008	0.003	13.037	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.015	-0.015	15.038	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.007	0.004	17.249	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.001	-0.005	17.814	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.021	-0.016	22.395	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.002	0.003	23.329	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.042	-0.021	22.429	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.010	0.014	16.993	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.827	-0.904	17.040	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.898	-0.940	18.125	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.005	0.003	19.065	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.020	0.009	13.138	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.962	0.996	15.950	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.065	-0.025	17.734	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.009	0.000	15.963	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.056	0.014	13.092	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.103	-0.053	15.626	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.082	-0.042	18.578	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.040	-0.009	15.825	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.898	-0.926	16.480	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.921	-0.957	11.490	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.051	-0.041	11.379	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.893	-0.953	6.605	0.122	0.122	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.012	-0.012	9.530	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	0.012	2.829	-0.863	-0.066	0.267	-0.167	-0.896	-0.001
34	A	34	THR	0	-0.048	-0.029	5.299	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.013	0.019	7.505	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.024	0.007	11.254	0.089	0.089	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.786	0.881	13.315	0.065	0.065	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.009	0.010	17.146	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.024	0.008	20.067	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.831	-0.909	22.033	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.110	-0.081	25.740	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.002	0.003	23.589	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.053	-0.038	23.191	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.016	-0.009	23.256	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.814	-0.887	23.374	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.043	-0.010	23.302	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.029	-0.020	21.010	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.012	0.006	20.369	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.028	-0.023	14.732	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.003	0.012	15.681	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.009	-0.026	7.943	0.062	0.062	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.005	-0.020	10.408	0.074	0.074	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.001	0.002	4.900	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.017	-0.007	8.078	0.153	0.153	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.015	0.014	6.746	-0.308	-0.308	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.012	-0.013	9.082	0.154	0.154	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.040	-0.037	12.615	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.096	0.061	9.688	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.144	-0.069	8.793	-0.211	-0.211	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.009	0.000	5.069	0.097	0.097	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.012	-0.006	8.095	0.104	0.104	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.021	-0.012	7.743	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.035	-0.013	11.443	0.090	0.090	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.008	0.010	14.015	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.823	-0.945	16.683	-0.225	-0.225	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.022	-0.011	21.765	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.020	-0.015	19.317	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.029	0.010	18.140	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.019	0.008	16.714	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	81	PHE	0	0.026	0.014	11.093	0.060	0.060	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.008	-0.009	13.705	-0.116	-0.116	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.048	0.032	10.381	0.127	0.127	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.066	-0.046	13.244	0.040	0.040	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.841	0.903	15.405	0.303	0.303	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.845	-0.914	16.674	-0.224	-0.224	0.000	0.000	0.000	0.000
76	A	87	THR	0	0.092	0.035	20.123	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	88	ILE	0	0.000	-0.003	22.789	0.003	0.003	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.823	-0.899	18.214	-0.493	-0.493	0.000	0.000	0.000	0.000
79	A	90	MET	0	0.026	0.031	20.208	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.855	-0.923	22.469	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.897	0.952	24.032	0.244	0.244	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.036	0.015	20.030	0.010	0.010	0.000	0.000	0.000	0.000
83	A	94	PHE	0	0.032	0.019	24.162	0.011	0.011	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.070	-0.052	25.475	0.021	0.021	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.015	0.011	27.960	0.011	0.011	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.007	-0.002	22.757	0.008	0.008	0.000	0.000	0.000	0.000
87	A	98	LYS	1	0.860	0.936	27.300	0.178	0.178	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.864	-0.915	29.704	-0.140	-0.140	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.911	-0.942	32.371	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.039	0.034	30.776	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.053	-0.029	30.023	0.013	0.013	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.030	-0.024	27.325	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.005	0.011	25.159	0.015	0.015	0.000	0.000	0.000	0.000
94	A	105	MET	0	0.000	0.001	22.260	0.006	0.006	0.000	0.000	0.000	0.000
95	A	106	PRO	0	0.009	0.003	24.888	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.783	0.886	23.784	0.177	0.177	0.000	0.000	0.000	0.000
97	A	108	THR	0	-0.034	-0.021	23.005	0.030	0.030	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.027	-0.014	21.334	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	110	MET	0	-0.002	0.003	17.477	0.027	0.027	0.000	0.000	0.000	0.000
100	A	111	PRO	0	0.006	0.020	17.247	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	112	PRO	0	-0.004	-0.008	12.417	0.012	0.012	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.020	-0.012	11.590	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.810	0.869	15.800	0.135	0.135	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.847	-0.935	18.079	-0.184	-0.184	0.000	0.000	0.000	0.000
105	A	116	PHE	0	0.019	0.008	16.388	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.010	0.009	19.432	0.044	0.044	0.000	0.000	0.000	0.000
107	A	118	TRP	0	0.012	-0.005	20.339	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.029	-0.011	22.450	0.032	0.032	0.000	0.000	0.000	0.000
109	A	120	GLN	0	-0.016	0.010	24.391	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.746	-0.885	26.573	-0.234	-0.234	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.776	0.849	28.370	0.166	0.166	0.000	0.000	0.000	0.000
112	A	123	PHE	0	-0.100	-0.043	29.060	0.015	0.015	0.000	0.000	0.000	0.000
113	A	124	GLY	0	-0.022	0.003	28.950	0.005	0.005	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.026	-0.013	22.779	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	126	SER	0	-0.004	-0.001	22.241	0.005	0.005	0.000	0.000	0.000	0.000
116	A	127	PHE	0	-0.002	-0.003	19.757	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	128	GLN	0	-0.006	-0.010	16.663	0.035	0.035	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.039	-0.017	17.698	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.052	0.026	14.005	0.063	0.063	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.008	0.005	14.603	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	132	PRO	0	0.017	-0.006	11.429	0.066	0.066	0.000	0.000	0.000	0.000
122	A	133	DGL	-1	-0.804	-0.849	13.679	-0.021	-0.021	0.000	0.000	0.000	0.000

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