FMO DATABASE

FMODB ID: 37N8L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1248155.088455
FMO2-HF: Nuclear repulsion	1191477.02293
FMO2-HF: Total energy	-56678.065525
FMO2-MP2: Total energy	-56843.131738

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.
0.735	3.362	0.388	-1.002	-2.013	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 : -0.004 / q_NPA : -0.006

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	-0.018	-0.023	2.942	0.053	2.680	0.388	-1.002	-2.013	0.006
4	C	4	ASP	-1	-0.795	-0.898	5.595	-0.751	-0.751	0.000	0.000	0.000	0.000
5	C	5	PRO	0	-0.025	-0.014	9.352	0.291	0.291	0.000	0.000	0.000	0.000
6	C	6	TYR	0	0.009	-0.007	11.226	0.169	0.169	0.000	0.000	0.000	0.000
7	C	7	LYS	1	1.006	1.011	8.953	0.291	0.291	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.944	-0.973	12.080	0.398	0.398	0.000	0.000	0.000	0.000
9	C	9	PHE	0	-0.061	-0.030	14.077	0.031	0.031	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.018	-0.002	16.611	-0.024	-0.024	0.000	0.000	0.000	0.000
11	C	11	ALA	0	0.011	0.014	16.570	-0.010	-0.010	0.000	0.000	0.000	0.000
12	C	12	THR	0	0.026	-0.012	14.105	0.001	0.001	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.026	0.014	12.796	0.055	0.055	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.950	-0.974	15.451	-0.473	-0.473	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.011	0.011	17.409	0.058	0.058	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.008	-0.018	17.727	0.036	0.036	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.099	-0.063	19.361	0.027	0.027	0.000	0.000	0.000	0.000
18	C	18	PHE	0	-0.006	0.012	21.190	0.031	0.031	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.019	0.021	24.180	0.030	0.030	0.000	0.000	0.000	0.000
20	C	20	PRO	0	0.045	0.030	25.283	-0.025	-0.025	0.000	0.000	0.000	0.000
21	C	21	SER	0	0.061	0.015	24.373	0.015	0.015	0.000	0.000	0.000	0.000
22	C	22	ASP	-1	-0.950	-0.988	25.857	-0.215	-0.215	0.000	0.000	0.000	0.000
23	C	23	PHE	0	0.013	0.003	26.537	0.018	0.018	0.000	0.000	0.000	0.000
24	C	24	PHE	0	-0.059	-0.013	23.403	0.009	0.009	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.045	0.026	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.040	-0.059	27.300	-0.022	-0.022	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.048	0.022	24.144	0.007	0.007	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.847	0.893	26.565	0.129	0.129	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.696	-0.816	29.401	-0.139	-0.139	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.026	-0.003	25.068	0.013	0.013	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.033	-0.011	23.913	0.014	0.014	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.807	-0.876	27.420	-0.090	-0.090	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.039	-0.032	29.266	0.013	0.013	0.000	0.000	0.000	0.000
34	C	34	ALA	0	-0.013	-0.002	26.056	0.012	0.012	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.008	-0.026	28.021	0.016	0.016	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.070	-0.040	30.065	0.010	0.010	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.031	-0.016	31.132	0.007	0.007	0.000	0.000	0.000	0.000
38	C	38	TYR	0	-0.002	-0.009	27.018	0.009	0.009	0.000	0.000	0.000	0.000
39	C	39	ARG	1	0.863	0.951	27.977	0.027	0.027	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.900	-0.942	28.102	0.013	0.013	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.043	0.018	26.827	0.009	0.009	0.000	0.000	0.000	0.000
42	C	42	LEU	0	-0.072	-0.053	22.777	0.011	0.011	0.000	0.000	0.000	0.000
43	C	43	GLU	-1	-0.911	-0.963	24.080	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.059	-0.031	26.041	0.009	0.009	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.019	0.019	24.798	0.003	0.003	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.877	-0.927	23.617	0.117	0.117	0.000	0.000	0.000	0.000
47	C	47	HIS	0	-0.024	-0.002	18.305	0.007	0.007	0.000	0.000	0.000	0.000
48	C	48	CYS	0	0.017	0.012	21.610	0.004	0.004	0.000	0.000	0.000	0.000
49	C	49	SER	0	0.018	-0.010	21.572	-0.011	-0.011	0.000	0.000	0.000	0.000
50	C	50	PRO	0	0.054	0.045	17.202	-0.020	-0.020	0.000	0.000	0.000	0.000
51	C	51	HIS	0	0.056	0.042	17.708	-0.034	-0.034	0.000	0.000	0.000	0.000
52	C	52	HIS	0	0.039	0.023	19.593	-0.029	-0.029	0.000	0.000	0.000	0.000
53	C	53	THR	0	0.012	-0.003	15.256	-0.032	-0.032	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.018	0.007	15.383	-0.025	-0.025	0.000	0.000	0.000	0.000
55	C	55	LEU	0	-0.024	-0.009	16.368	-0.048	-0.048	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.864	0.928	18.842	-0.085	-0.085	0.000	0.000	0.000	0.000
57	C	57	GLN	0	0.030	0.015	13.891	-0.049	-0.049	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.013	-0.018	16.499	-0.045	-0.045	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.015	-0.008	17.341	-0.032	-0.032	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.001	-0.010	17.718	-0.013	-0.013	0.000	0.000	0.000	0.000
61	C	61	CYS	0	-0.054	-0.011	15.073	-0.045	-0.045	0.000	0.000	0.000	0.000
62	C	62	TRP	0	0.043	-0.002	16.939	-0.030	-0.030	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.026	0.020	19.925	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.856	-0.935	17.933	-0.188	-0.188	0.000	0.000	0.000	0.000
65	C	65	LEU	0	-0.063	-0.021	16.981	-0.017	-0.017	0.000	0.000	0.000	0.000
66	C	66	MET	0	0.012	0.008	20.732	0.003	0.003	0.000	0.000	0.000	0.000
67	C	67	THR	0	0.012	0.013	22.711	0.019	0.019	0.000	0.000	0.000	0.000
68	C	68	LEU	0	-0.027	-0.018	19.504	0.002	0.002	0.000	0.000	0.000	0.000
69	C	69	ALA	0	-0.029	-0.029	22.971	0.004	0.004	0.000	0.000	0.000	0.000
70	C	70	THR	0	0.010	-0.003	25.480	0.013	0.013	0.000	0.000	0.000	0.000
71	C	71	TRP	0	-0.024	-0.013	25.610	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.041	0.031	25.106	0.004	0.004	0.000	0.000	0.000	0.000
73	C	73	GLY	0	0.033	-0.015	27.925	0.009	0.009	0.000	0.000	0.000	0.000
74	C	74	ASN	0	-0.138	-0.060	30.517	0.014	0.014	0.000	0.000	0.000	0.000
75	C	75	ASN	0	-0.084	-0.044	29.401	0.019	0.019	0.000	0.000	0.000	0.000
76	C	76	LEU	0	-0.038	0.001	27.637	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.903	-0.953	31.874	-0.128	-0.128	0.000	0.000	0.000	0.000
78	C	78	ASP	-1	-0.835	-0.906	33.620	-0.187	-0.187	0.000	0.000	0.000	0.000
79	C	79	PRO	0	0.019	0.025	33.374	-0.010	-0.010	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.063	0.033	33.346	-0.011	-0.011	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.035	-0.050	29.708	-0.016	-0.016	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.833	0.915	29.274	0.153	0.153	0.000	0.000	0.000	0.000
83	C	83	ASP	-1	-0.845	-0.922	29.419	-0.191	-0.191	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.027	-0.004	27.475	-0.016	-0.016	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.010	-0.001	23.776	-0.024	-0.024	0.000	0.000	0.000	0.000
86	C	86	VAL	0	0.006	0.000	25.466	-0.018	-0.018	0.000	0.000	0.000	0.000
87	C	87	ASN	0	-0.061	-0.024	27.507	0.010	0.010	0.000	0.000	0.000	0.000
88	C	88	TYR	0	0.034	0.009	17.645	-0.030	-0.030	0.000	0.000	0.000	0.000
89	C	89	VAL	0	-0.054	-0.033	21.809	-0.032	-0.032	0.000	0.000	0.000	0.000
90	C	90	ASN	0	0.038	0.001	23.008	-0.022	-0.022	0.000	0.000	0.000	0.000
91	C	91	THR	0	-0.034	-0.008	24.660	0.017	0.017	0.000	0.000	0.000	0.000
92	C	92	ASN	0	-0.040	-0.025	20.857	0.017	0.017	0.000	0.000	0.000	0.000
93	C	93	MET	0	-0.015	0.021	18.199	-0.081	-0.081	0.000	0.000	0.000	0.000
94	C	94	GLY	0	0.095	0.053	19.870	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	95	LEU	0	-0.009	-0.011	21.057	0.016	0.016	0.000	0.000	0.000	0.000
96	C	96	LYS	1	0.981	0.995	14.968	0.816	0.816	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.013	-0.008	17.365	0.025	0.025	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.833	0.932	19.535	0.308	0.308	0.000	0.000	0.000	0.000
99	C	99	GLN	0	-0.013	0.000	19.359	-0.012	-0.012	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.025	-0.003	15.028	0.041	0.041	0.000	0.000	0.000	0.000
101	C	101	LEU	0	0.011	-0.010	18.619	0.046	0.046	0.000	0.000	0.000	0.000
102	C	102	TRP	0	0.050	0.018	21.621	0.024	0.024	0.000	0.000	0.000	0.000
103	C	103	PHE	0	-0.001	-0.008	18.097	0.023	0.023	0.000	0.000	0.000	0.000
104	C	104	HIS	1	0.859	0.919	16.107	0.151	0.151	0.000	0.000	0.000	0.000
105	C	105	ILE	0	0.046	0.037	21.621	0.024	0.024	0.000	0.000	0.000	0.000
106	C	106	SER	0	0.015	0.021	24.968	0.020	0.020	0.000	0.000	0.000	0.000
107	C	107	CYS	0	-0.090	-0.021	22.611	0.015	0.015	0.000	0.000	0.000	0.000
108	C	108	LEU	0	-0.064	-0.032	23.876	0.017	0.017	0.000	0.000	0.000	0.000
109	C	109	THR	0	-0.009	-0.002	26.360	0.010	0.010	0.000	0.000	0.000	0.000
110	C	110	PHE	0	-0.023	-0.024	28.525	0.005	0.005	0.000	0.000	0.000	0.000
111	C	111	GLY	0	0.027	0.006	27.115	0.007	0.007	0.000	0.000	0.000	0.000
112	C	112	ARG	1	0.788	0.868	20.163	0.002	0.002	0.000	0.000	0.000	0.000
113	C	113	GLU	-1	-0.787	-0.857	24.345	-0.017	-0.017	0.000	0.000	0.000	0.000
114	C	114	THR	0	0.094	0.055	26.494	-0.015	-0.015	0.000	0.000	0.000	0.000
115	C	115	VAL	0	0.011	0.011	23.517	-0.017	-0.017	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.068	-0.028	20.919	-0.022	-0.022	0.000	0.000	0.000	0.000
117	C	117	GLU	-1	-0.924	-0.982	24.559	-0.068	-0.068	0.000	0.000	0.000	0.000
118	C	118	TYR	0	-0.130	-0.077	27.919	-0.011	-0.011	0.000	0.000	0.000	0.000
119	C	119	LEU	0	-0.005	-0.012	22.299	-0.011	-0.011	0.000	0.000	0.000	0.000
120	C	120	VAL	0	0.012	0.011	25.004	-0.008	-0.008	0.000	0.000	0.000	0.000
121	C	121	SER	0	0.029	0.014	27.112	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	122	PHE	0	0.047	0.019	29.709	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	123	GLY	0	0.074	0.033	27.906	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	124	VAL	0	-0.016	-0.008	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	125	TRP	0	-0.003	0.011	31.107	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	126	ILE	0	-0.041	-0.030	30.676	0.003	0.003	0.000	0.000	0.000	0.000
127	C	127	ARG	1	0.767	0.876	26.495	0.245	0.245	0.000	0.000	0.000	0.000
128	C	128	THR	0	-0.046	-0.032	33.330	0.004	0.004	0.000	0.000	0.000	0.000
129	C	129	PRO	0	0.019	0.007	36.553	0.003	0.003	0.000	0.000	0.000	0.000
130	C	130	PRO	0	0.029	0.003	39.750	0.005	0.005	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.057	-0.031	41.624	0.005	0.005	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.048	-0.025	41.840	0.005	0.005	0.000	0.000	0.000	0.000
133	C	133	ARG	1	0.892	0.975	36.512	0.126	0.126	0.000	0.000	0.000	0.000
134	C	134	PRO	0	0.024	0.016	38.718	0.004	0.004	0.000	0.000	0.000	0.000
135	C	135	PRO	0	0.031	0.010	41.043	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	136	ASN	0	-0.029	-0.014	41.076	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	137	ALA	0	0.013	0.010	35.485	0.002	0.002	0.000	0.000	0.000	0.000
138	C	138	PRO	0	0.018	0.027	33.490	0.006	0.006	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.001	-0.021	33.806	-0.010	-0.010	0.000	0.000	0.000	0.000
140	C	140	LEU	0	-0.024	0.007	28.377	0.006	0.006	0.000	0.000	0.000	0.000
141	C	141	SER	0	0.026	0.014	32.958	0.001	0.001	0.000	0.000	0.000	0.000
142	C	142	THR	0	0.008	0.008	33.956	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)