FMO DATABASE

FMODB ID: J2M79

Calculation Name: 1QGT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QGT

Chain ID: C

ChEMBL ID:

UniProt ID: Q67855

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	142
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1250976.131177
FMO2-HF: Nuclear repulsion	1194300.226183
FMO2-HF: Total energy	-56675.904995
FMO2-MP2: Total energy	-56841.338002

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
1.022	3.06	1.259	-1.036	-2.261	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.004

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	C	3	ILE	0	-0.022	-0.020	3.183	0.502	2.540	1.259	-1.036	-2.261	0.006
4	C	4	ASP	-1	-0.799	-0.895	5.648	-0.451	-0.451	0.000	0.000	0.000	0.000
5	C	5	PRO	0	-0.028	-0.016	9.380	0.245	0.245	0.000	0.000	0.000	0.000
6	C	6	TYR	0	0.002	-0.002	11.255	0.101	0.101	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.992	1.006	8.721	0.051	0.051	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.923	-0.966	11.963	0.605	0.605	0.000	0.000	0.000	0.000
9	C	9	PHE	0	-0.083	-0.045	14.134	-0.020	-0.020	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.002	-0.008	16.576	-0.035	-0.035	0.000	0.000	0.000	0.000
11	C	11	ALA	0	0.023	0.016	16.557	-0.026	-0.026	0.000	0.000	0.000	0.000
12	C	12	THR	0	0.032	-0.007	14.504	0.011	0.011	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.032	0.026	12.508	0.032	0.032	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.943	-0.983	15.462	-0.312	-0.312	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.039	-0.015	17.434	0.035	0.035	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.015	-0.017	18.032	0.021	0.021	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.090	-0.035	19.495	0.017	0.017	0.000	0.000	0.000	0.000
18	C	18	PHE	0	-0.003	0.016	21.134	0.019	0.019	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.010	0.021	24.073	0.016	0.016	0.000	0.000	0.000	0.000
20	C	20	PRO	0	0.031	0.023	25.098	-0.017	-0.017	0.000	0.000	0.000	0.000
21	C	21	SER	0	0.065	0.003	24.166	0.011	0.011	0.000	0.000	0.000	0.000
22	C	22	ASP	-1	-0.963	-0.990	25.599	-0.111	-0.111	0.000	0.000	0.000	0.000
23	C	23	PHE	0	0.035	0.023	26.569	0.012	0.012	0.000	0.000	0.000	0.000
24	C	24	PHE	0	-0.079	-0.017	23.216	0.010	0.010	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.044	0.021	26.894	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	26	SER	0	0.005	-0.006	27.096	-0.009	-0.009	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.021	0.017	23.845	0.007	0.007	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.921	0.958	26.338	0.037	0.037	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.743	-0.868	29.234	-0.041	-0.041	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.011	-0.004	24.518	0.010	0.010	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.038	-0.012	24.256	0.012	0.012	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.871	-0.943	27.373	-0.010	-0.010	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.021	-0.037	29.309	0.006	0.006	0.000	0.000	0.000	0.000
34	C	34	ALA	0	0.003	0.004	25.968	0.008	0.008	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.044	-0.040	27.907	0.011	0.011	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.040	-0.024	29.887	0.004	0.004	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.011	-0.010	30.813	0.001	0.001	0.000	0.000	0.000	0.000
38	C	38	TYR	0	-0.003	0.001	26.755	0.005	0.005	0.000	0.000	0.000	0.000
39	C	39	ARG	1	0.887	0.975	27.693	-0.031	-0.031	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.913	-0.951	27.818	0.063	0.063	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.044	0.029	26.366	0.007	0.007	0.000	0.000	0.000	0.000
42	C	42	LEU	0	-0.080	-0.056	22.772	0.015	0.015	0.000	0.000	0.000	0.000
43	C	43	GLU	-1	-0.902	-0.969	23.767	0.063	0.063	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.066	-0.002	25.704	0.008	0.008	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.022	0.018	24.421	0.007	0.007	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.897	-0.955	23.128	0.143	0.143	0.000	0.000	0.000	0.000
47	C	47	HIS	0	-0.048	-0.060	17.584	0.010	0.010	0.000	0.000	0.000	0.000
48	C	48	CYS	0	0.047	-0.003	21.174	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	49	SER	0	-0.031	-0.025	21.074	-0.014	-0.014	0.000	0.000	0.000	0.000
50	C	50	PRO	0	0.064	0.059	16.978	-0.009	-0.009	0.000	0.000	0.000	0.000
51	C	51	HIS	0	0.080	0.033	17.351	0.004	0.004	0.000	0.000	0.000	0.000
52	C	52	HIS	0	0.054	0.020	19.306	-0.011	-0.011	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.008	-0.007	14.790	-0.028	-0.028	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.019	0.012	15.120	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	55	LEU	0	-0.016	-0.001	16.114	-0.028	-0.028	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.859	0.971	18.642	-0.179	-0.179	0.000	0.000	0.000	0.000
57	C	57	GLN	0	0.025	0.014	13.207	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.003	-0.014	16.320	-0.031	-0.031	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.019	-0.005	17.445	-0.034	-0.034	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.004	-0.018	17.667	-0.019	-0.019	0.000	0.000	0.000	0.000
61	C	61	CYS	0	-0.070	-0.010	14.381	-0.028	-0.028	0.000	0.000	0.000	0.000
62	C	62	TRP	0	0.073	0.004	17.251	-0.032	-0.032	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.017	0.016	20.186	-0.014	-0.014	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.846	-0.933	17.963	-0.041	-0.041	0.000	0.000	0.000	0.000
65	C	65	LEU	0	-0.062	-0.019	17.599	-0.021	-0.021	0.000	0.000	0.000	0.000
66	C	66	MET	0	0.015	0.010	21.179	-0.009	-0.009	0.000	0.000	0.000	0.000
67	C	67	THR	0	0.000	-0.001	23.177	0.002	0.002	0.000	0.000	0.000	0.000
68	C	68	LEU	0	-0.016	-0.013	20.681	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	69	ALA	0	-0.046	-0.039	23.652	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	70	THR	0	0.035	0.014	25.901	0.002	0.002	0.000	0.000	0.000	0.000
71	C	71	TRP	0	-0.024	-0.001	26.376	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.043	0.010	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	73	GLY	0	-0.002	-0.016	28.519	0.002	0.002	0.000	0.000	0.000	0.000
74	C	74	ASN	0	-0.073	-0.039	31.173	0.004	0.004	0.000	0.000	0.000	0.000
75	C	75	ASN	0	-0.115	-0.049	29.456	0.010	0.010	0.000	0.000	0.000	0.000
76	C	76	LEU	0	-0.047	0.005	27.945	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.900	-0.958	32.430	-0.073	-0.073	0.000	0.000	0.000	0.000
78	C	78	ASP	-1	-0.891	-0.952	33.448	-0.113	-0.113	0.000	0.000	0.000	0.000
79	C	79	PRO	0	0.025	-0.016	33.505	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.073	0.049	33.293	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	81	SER	0	0.017	-0.031	30.060	-0.010	-0.010	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.914	0.999	29.295	0.083	0.083	0.000	0.000	0.000	0.000
83	C	83	ASP	-1	-0.910	-0.974	29.485	-0.105	-0.105	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.080	-0.014	27.545	-0.009	-0.009	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.009	0.000	24.368	-0.014	-0.014	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.017	-0.005	25.273	-0.008	-0.008	0.000	0.000	0.000	0.000
87	C	87	ASN	0	-0.005	0.006	27.271	0.012	0.012	0.000	0.000	0.000	0.000
88	C	88	TYR	0	0.009	-0.003	17.468	-0.021	-0.021	0.000	0.000	0.000	0.000
89	C	89	VAL	0	-0.009	-0.054	21.919	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	90	ASN	0	0.009	-0.003	22.604	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	91	THR	0	-0.040	-0.011	24.249	0.010	0.010	0.000	0.000	0.000	0.000
92	C	92	ASN	0	-0.031	-0.022	20.429	0.024	0.024	0.000	0.000	0.000	0.000
93	C	93	MET	0	-0.029	0.054	17.247	-0.043	-0.043	0.000	0.000	0.000	0.000
94	C	94	GLY	0	0.088	0.047	19.526	0.005	0.005	0.000	0.000	0.000	0.000
95	C	95	LEU	0	0.012	-0.010	19.744	0.014	0.014	0.000	0.000	0.000	0.000
96	C	96	LYS	1	0.974	0.993	14.050	0.514	0.514	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.026	-0.004	17.694	0.026	0.026	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.820	0.934	19.298	0.152	0.152	0.000	0.000	0.000	0.000
99	C	99	GLN	0	0.015	0.006	18.846	0.005	0.005	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.021	-0.003	14.989	0.030	0.030	0.000	0.000	0.000	0.000
101	C	101	LEU	0	-0.015	-0.020	18.516	0.035	0.035	0.000	0.000	0.000	0.000
102	C	102	TRP	0	0.028	0.018	21.537	0.014	0.014	0.000	0.000	0.000	0.000
103	C	103	PHE	0	0.004	-0.007	18.769	0.015	0.015	0.000	0.000	0.000	0.000
104	C	104	HIS	1	0.860	0.916	16.192	-0.095	-0.095	0.000	0.000	0.000	0.000
105	C	105	ILE	0	0.033	0.031	21.680	0.011	0.011	0.000	0.000	0.000	0.000
106	C	106	SER	0	0.040	0.013	25.001	0.006	0.006	0.000	0.000	0.000	0.000
107	C	107	CYS	0	-0.089	-0.018	22.757	0.007	0.007	0.000	0.000	0.000	0.000
108	C	108	LEU	0	-0.056	-0.026	23.723	0.007	0.007	0.000	0.000	0.000	0.000
109	C	109	THR	0	-0.013	-0.002	26.277	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	110	PHE	0	-0.033	-0.023	28.656	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	111	GLY	0	0.023	0.011	27.167	0.002	0.002	0.000	0.000	0.000	0.000
112	C	112	ARG	1	0.878	0.935	20.327	-0.102	-0.102	0.000	0.000	0.000	0.000
113	C	113	GLU	-1	-0.864	-0.913	24.548	0.034	0.034	0.000	0.000	0.000	0.000
114	C	114	THR	0	0.104	0.053	26.477	-0.011	-0.011	0.000	0.000	0.000	0.000
115	C	115	VAL	0	-0.001	0.013	23.476	-0.013	-0.013	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.051	-0.030	21.131	-0.015	-0.015	0.000	0.000	0.000	0.000
117	C	117	GLU	-1	-0.917	-0.973	24.552	-0.012	-0.012	0.000	0.000	0.000	0.000
118	C	118	TYR	0	-0.114	-0.055	27.736	-0.012	-0.012	0.000	0.000	0.000	0.000
119	C	119	LEU	0	-0.013	-0.014	22.324	-0.010	-0.010	0.000	0.000	0.000	0.000
120	C	120	VAL	0	0.023	0.019	25.031	-0.010	-0.010	0.000	0.000	0.000	0.000
121	C	121	SER	0	0.018	0.006	27.125	-0.007	-0.007	0.000	0.000	0.000	0.000
122	C	122	PHE	0	0.038	0.014	29.518	-0.006	-0.006	0.000	0.000	0.000	0.000
123	C	123	GLY	0	0.069	0.022	27.934	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	124	VAL	0	0.000	-0.010	28.895	-0.007	-0.007	0.000	0.000	0.000	0.000
125	C	125	TRP	0	0.011	0.040	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	126	ILE	0	-0.052	-0.051	30.413	0.001	0.001	0.000	0.000	0.000	0.000
127	C	127	ARG	1	0.731	0.871	26.505	0.146	0.146	0.000	0.000	0.000	0.000
128	C	128	THR	0	-0.032	-0.018	33.349	0.001	0.001	0.000	0.000	0.000	0.000
129	C	129	PRO	0	-0.022	-0.005	36.582	0.002	0.002	0.000	0.000	0.000	0.000
130	C	130	PRO	0	0.024	0.001	39.755	0.004	0.004	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.041	-0.030	41.648	0.003	0.003	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.053	-0.025	41.799	0.005	0.005	0.000	0.000	0.000	0.000
133	C	133	ARG	1	0.927	0.992	36.805	0.067	0.067	0.000	0.000	0.000	0.000
134	C	134	PRO	0	0.017	0.013	38.661	0.002	0.002	0.000	0.000	0.000	0.000
135	C	135	PRO	0	0.020	-0.003	41.056	-0.004	-0.004	0.000	0.000	0.000	0.000
136	C	136	ASN	0	-0.015	-0.015	40.999	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	137	ALA	0	0.016	0.015	35.399	0.001	0.001	0.000	0.000	0.000	0.000
138	C	138	PRO	0	0.029	0.022	33.904	0.005	0.005	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.003	-0.027	33.815	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	140	LEU	0	-0.034	0.003	28.788	0.004	0.004	0.000	0.000	0.000	0.000
141	C	141	SER	0	-0.002	0.001	33.008	0.001	0.001	0.000	0.000	0.000	0.000
142	C	142	THR	0	0.034	0.020	34.109	0.000	0.000	0.000	0.000	0.000	0.000

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