FMO DATABASE

FMODB ID: JQNZ9

Calculation Name: 1TQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TQG

Chain ID: A

ChEMBL ID:

UniProt ID: Q56310

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	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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-806547.570983
FMO2-HF: Nuclear repulsion	763598.359961
FMO2-HF: Total energy	-42949.211023
FMO2-MP2: Total energy	-43069.629161

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-16.903	-16.068	13.435	-7.862	-6.409	-0.078

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.027

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	2	HIS	0	0.065	0.018	3.841	-0.445	0.712	-0.017	-0.613	-0.528	0.001
4	A	3	MET	0	0.010	-0.003	7.195	0.164	0.164	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.804	-0.878	1.911	-15.986	-16.813	10.704	-5.545	-4.332	-0.069
6	A	5	TYR	0	0.023	0.002	2.201	-0.552	-0.047	2.748	-1.704	-1.549	-0.010
7	A	6	LEU	0	-0.018	-0.008	7.170	0.368	0.368	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.003	0.006	9.669	0.185	0.185	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.012	0.004	7.962	0.120	0.120	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.034	0.011	10.755	0.157	0.157	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.039	-0.018	12.902	0.110	0.110	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.942	-0.962	14.096	-0.363	-0.363	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.872	-0.945	13.195	-0.435	-0.435	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.077	-0.056	16.433	0.067	0.067	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.820	0.879	18.488	0.333	0.333	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.883	-0.911	19.483	-0.217	-0.217	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.033	-0.001	19.203	0.041	0.041	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.042	-0.026	21.915	0.021	0.021	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.075	-0.028	24.148	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.023	-0.027	23.374	0.023	0.023	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.022	-0.003	26.698	0.014	0.014	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.034	-0.034	28.067	0.020	0.020	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.850	-0.904	29.503	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.027	-0.042	31.137	0.006	0.006	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.052	-0.033	31.854	0.008	0.008	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.016	0.006	34.497	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.796	-0.890	35.896	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.037	-0.016	36.416	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.964	-0.986	38.620	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.722	0.851	39.166	0.086	0.086	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.067	-0.036	42.023	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.050	0.034	41.880	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.835	-0.912	42.686	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.843	-0.922	39.506	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.002	-0.006	39.054	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.803	-0.852	34.498	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.044	0.025	34.910	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.013	-0.012	34.282	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.007	-0.033	33.473	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.956	-0.940	30.586	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.059	0.030	29.441	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.041	-0.023	29.527	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.794	0.857	27.362	0.104	0.104	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.035	0.032	25.077	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.010	-0.001	24.395	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	45	HIS	0	0.003	0.006	25.029	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.004	-0.001	20.117	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.035	0.023	20.444	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.737	0.847	20.812	0.147	0.147	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.023	-0.006	20.572	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.046	0.027	15.468	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.010	0.002	16.449	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.039	-0.021	18.284	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.068	-0.041	14.188	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	MET	0	-0.011	0.012	10.237	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.001	0.008	14.790	0.005	0.005	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.014	0.003	14.882	0.040	0.040	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.018	-0.011	19.543	0.027	0.027	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.044	-0.048	23.053	0.019	0.019	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.076	0.057	19.548	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.046	0.033	22.031	0.011	0.011	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.914	0.957	23.748	0.175	0.175	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.013	0.019	26.470	0.013	0.013	0.000	0.000	0.000	0.000
64	A	63	CYS	0	0.027	0.012	24.147	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	HIS	0	-0.016	-0.020	26.656	0.016	0.016	0.000	0.000	0.000	0.000
66	A	65	THR	0	-0.058	-0.037	28.773	0.013	0.013	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.001	0.008	28.626	0.009	0.009	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.712	-0.835	27.600	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.046	-0.040	30.970	0.013	0.013	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.044	-0.005	34.068	0.008	0.008	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.049	0.020	32.682	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.818	-0.901	34.002	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.786	0.879	35.785	0.084	0.084	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.023	-0.005	38.072	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.848	0.912	34.579	0.100	0.100	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.101	-0.054	37.581	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.036	-0.020	41.083	0.005	0.005	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.847	-0.896	40.778	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.075	-0.035	39.726	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.822	0.891	43.428	0.057	0.057	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.031	0.019	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.017	-0.011	42.149	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.091	0.028	42.015	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.865	-0.917	41.560	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.098	-0.051	38.752	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.055	0.026	37.491	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.876	-0.930	36.748	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.841	0.914	36.589	0.080	0.080	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.011	0.001	32.416	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.075	0.029	32.320	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.002	0.007	31.965	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.022	-0.019	30.694	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.032	0.012	27.468	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.855	-0.909	27.121	-0.159	-0.159	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.101	-0.050	27.694	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.014	-0.009	22.919	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.038	0.007	23.187	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.933	0.963	23.143	0.135	0.135	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.123	-0.053	22.154	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.026	0.015	18.137	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.800	-0.895	18.640	-0.306	-0.306	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.907	0.950	19.964	0.190	0.190	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.049	0.003	14.495	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.035	0.029	13.944	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.143	-0.070	16.470	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)