FMO DATABASE

FMODB ID: VQVK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-999784.213715
FMO2-HF: Nuclear repulsion	950662.454598
FMO2-HF: Total energy	-49121.759117
FMO2-MP2: Total energy	-49262.178059

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.
-0.693	1.941	0.265	-1.041	-1.859	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 : 0.006 / q_NPA : -0.002

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	0.001	0.014	3.720	0.151	2.011	-0.027	-0.870	-0.963	0.001
4	A	4	PRO	0	0.060	0.021	6.253	0.331	0.331	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.756	0.847	9.604	0.713	0.713	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.021	-0.025	12.803	0.085	0.085	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.025	0.027	9.990	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.025	0.015	12.428	0.084	0.084	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.011	0.001	13.251	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.045	-0.024	15.254	0.067	0.067	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.001	0.024	17.031	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.010	-0.014	17.610	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.012	-0.013	21.840	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.019	0.024	22.823	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.026	-0.018	22.212	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.001	0.021	16.959	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.837	-0.911	17.305	-0.101	-0.101	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.870	-0.940	18.371	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.011	0.008	19.234	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.017	-0.004	13.452	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.959	0.998	16.305	0.104	0.104	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.054	-0.019	18.106	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.007	-0.017	16.383	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.017	0.002	13.169	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.076	-0.042	15.550	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.094	-0.042	18.839	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.016	0.010	16.300	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.905	-0.940	16.735	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.947	-0.960	11.983	-0.124	-0.124	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.088	-0.071	11.329	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.859	-0.945	7.253	0.103	0.103	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.015	-0.013	9.385	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.030	0.024	2.885	-0.838	-0.064	0.292	-0.171	-0.896	-0.001
34	A	34	THR	0	-0.051	-0.032	5.499	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.001	0.017	7.742	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.040	0.004	11.499	0.081	0.081	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.834	0.903	13.449	0.052	0.052	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.006	0.001	17.203	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.024	0.012	20.079	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.831	-0.905	22.017	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.106	-0.076	25.743	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.001	0.004	23.587	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.045	-0.039	23.323	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.015	-0.006	22.837	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.842	-0.898	23.272	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.015	-0.008	22.925	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.045	-0.023	21.224	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.022	-0.019	20.193	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.033	-0.012	14.454	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.019	-0.009	15.360	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.043	-0.002	7.701	0.043	0.043	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.025	-0.032	10.415	0.068	0.068	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.005	0.006	5.101	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.022	-0.005	7.908	0.101	0.101	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.017	0.038	7.074	-0.262	-0.262	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.002	-0.007	9.228	0.120	0.120	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.081	-0.041	12.711	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.156	0.055	9.440	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.151	-0.065	8.896	-0.190	-0.190	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.005	-0.004	5.175	0.124	0.124	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.005	0.012	8.184	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.009	-0.007	8.127	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.024	-0.014	11.601	0.080	0.080	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.055	-0.020	13.776	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.845	-0.945	16.385	-0.211	-0.211	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.002	-0.016	22.341	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.005	-0.017	19.726	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.062	-0.020	18.575	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.018	0.025	16.961	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	81	PHE	0	0.065	0.037	11.190	0.047	0.047	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.026	-0.028	13.886	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.069	0.047	10.690	0.122	0.122	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.059	-0.037	13.541	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.809	0.877	15.310	0.290	0.290	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.836	-0.899	16.890	-0.246	-0.246	0.000	0.000	0.000	0.000
76	A	87	THR	0	0.085	0.023	19.860	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	88	ILE	0	0.027	0.004	22.648	0.002	0.002	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.826	-0.883	18.365	-0.474	-0.474	0.000	0.000	0.000	0.000
79	A	90	MET	0	0.034	0.035	20.034	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.859	-0.928	22.308	-0.167	-0.167	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.933	0.959	24.568	0.234	0.234	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.040	0.029	20.354	0.009	0.009	0.000	0.000	0.000	0.000
83	A	94	PHE	0	0.033	0.021	24.468	0.014	0.014	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.060	-0.051	25.573	0.017	0.017	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.013	0.015	27.989	0.011	0.011	0.000	0.000	0.000	0.000
86	A	97	LEU	0	-0.006	-0.007	23.144	0.008	0.008	0.000	0.000	0.000	0.000
87	A	98	LYS	1	0.836	0.926	27.661	0.175	0.175	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.878	-0.920	29.531	-0.132	-0.132	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.867	-0.923	32.690	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.017	0.013	30.794	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.091	-0.035	30.021	0.011	0.011	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.027	-0.018	27.353	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	104	LEU	0	0.005	0.004	24.761	0.013	0.013	0.000	0.000	0.000	0.000
94	A	105	MET	0	0.004	-0.002	22.584	0.007	0.007	0.000	0.000	0.000	0.000
95	A	106	PRO	0	-0.016	0.004	24.941	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.833	0.923	24.039	0.176	0.176	0.000	0.000	0.000	0.000
97	A	108	THR	0	-0.043	-0.034	23.178	0.028	0.028	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.011	0.003	21.709	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	110	MET	0	0.012	0.008	17.510	0.027	0.027	0.000	0.000	0.000	0.000
100	A	111	PRO	0	0.017	0.031	17.632	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	112	PRO	0	-0.020	-0.028	12.803	0.010	0.010	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.009	-0.007	11.849	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.814	0.861	16.005	0.161	0.161	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.900	-0.970	18.273	-0.179	-0.179	0.000	0.000	0.000	0.000
105	A	116	PHE	0	0.015	0.008	16.557	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.013	-0.010	19.603	0.040	0.040	0.000	0.000	0.000	0.000
107	A	118	TRP	0	0.015	-0.003	20.574	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.005	0.012	22.645	0.029	0.029	0.000	0.000	0.000	0.000
109	A	120	GLN	0	-0.015	0.001	24.605	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.757	-0.886	26.963	-0.219	-0.219	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.804	0.876	28.686	0.156	0.156	0.000	0.000	0.000	0.000
112	A	123	PHE	0	-0.113	-0.060	29.453	0.014	0.014	0.000	0.000	0.000	0.000
113	A	124	GLY	0	-0.056	-0.042	29.393	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.037	0.048	23.105	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	126	SER	0	-0.061	-0.025	22.157	0.003	0.003	0.000	0.000	0.000	0.000
116	A	127	PHE	0	0.016	-0.004	20.147	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	128	GLN	0	-0.022	-0.024	16.845	0.026	0.026	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.035	-0.007	17.345	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.082	0.038	14.035	0.054	0.054	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.060	-0.032	15.047	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	132	PRO	0	0.070	0.017	11.418	0.059	0.059	0.000	0.000	0.000	0.000
122	A	133	DGL	-1	-0.841	-0.857	13.577	-0.049	-0.049	0.000	0.000	0.000	0.000

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