FMO DATABASE

FMODB ID: R5MJ8

Calculation Name: 2QE7-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QE7

Chain ID: H

ChEMBL ID:

UniProt ID: Q71CG5

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	135
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1116419.1153
FMO2-HF: Nuclear repulsion	1064726.846356
FMO2-HF: Total energy	-51692.268944
FMO2-MP2: Total energy	-51845.343033

3D Structure Molmil

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(H:1:MET)

Summations of interaction energy for fragment #1(H: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.
-13.19	-7.877	2.304	-2.912	-4.702	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.033

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	H	3	THR	0	-0.046	-0.065	2.822	-7.047	-3.682	0.357	-1.877	-1.845	-0.009
4	H	4	VAL	0	0.048	0.019	5.175	0.913	0.975	-0.001	-0.004	-0.056	0.000
5	H	5	GLN	0	0.016	0.032	8.240	-0.095	-0.095	0.000	0.000	0.000	0.000
6	H	6	VAL	0	0.011	-0.010	9.818	0.157	0.157	0.000	0.000	0.000	0.000
7	H	7	ASP	-1	-0.765	-0.839	12.537	-0.633	-0.633	0.000	0.000	0.000	0.000
8	H	8	ILE	0	0.009	0.004	15.454	0.083	0.083	0.000	0.000	0.000	0.000
9	H	9	VAL	0	-0.042	-0.039	17.911	-0.018	-0.018	0.000	0.000	0.000	0.000
10	H	10	THR	0	0.011	0.018	21.570	0.028	0.028	0.000	0.000	0.000	0.000
11	H	11	PRO	0	-0.017	-0.033	24.953	-0.008	-0.008	0.000	0.000	0.000	0.000
12	H	12	GLU	-1	-0.913	-0.927	28.182	-0.199	-0.199	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.865	0.915	25.080	0.227	0.227	0.000	0.000	0.000	0.000
14	H	14	LYS	1	0.822	0.902	19.314	0.489	0.489	0.000	0.000	0.000	0.000
15	H	15	VAL	0	0.001	0.011	19.694	0.018	0.018	0.000	0.000	0.000	0.000
16	H	16	PHE	0	0.026	0.007	13.988	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	GLN	0	-0.039	-0.045	15.135	0.076	0.076	0.000	0.000	0.000	0.000
18	H	18	GLY	0	0.010	0.024	11.783	-0.006	-0.006	0.000	0.000	0.000	0.000
19	H	19	GLU	-1	-0.877	-0.907	7.350	-2.163	-2.163	0.000	0.000	0.000	0.000
20	H	20	ALA	0	-0.022	-0.017	6.935	0.042	0.042	0.000	0.000	0.000	0.000
21	H	21	ASP	-1	-0.834	-0.894	2.447	-4.387	-3.778	0.846	-0.314	-1.141	0.000
22	H	22	ILE	0	0.028	-0.004	2.541	-2.794	-1.625	1.104	-0.712	-1.561	-0.017
23	H	23	VAL	0	-0.002	0.003	5.094	0.134	0.151	-0.001	-0.001	-0.014	0.000
24	H	24	ILE	0	-0.015	-0.005	8.931	0.200	0.200	0.000	0.000	0.000	0.000
25	H	25	ALA	0	0.033	0.023	12.259	-0.055	-0.055	0.000	0.000	0.000	0.000
26	H	26	ARG	1	0.829	0.876	15.793	0.063	0.063	0.000	0.000	0.000	0.000
27	H	27	GLY	0	0.062	0.037	19.370	-0.022	-0.022	0.000	0.000	0.000	0.000
28	H	28	VAL	0	-0.070	-0.048	21.658	0.013	0.013	0.000	0.000	0.000	0.000
29	H	29	GLU	-1	-0.885	-0.918	23.824	0.005	0.005	0.000	0.000	0.000	0.000
30	H	30	GLY	0	0.026	0.022	21.602	0.022	0.022	0.000	0.000	0.000	0.000
31	H	31	GLU	-1	-0.882	-0.910	16.889	0.015	0.015	0.000	0.000	0.000	0.000
32	H	32	LEU	0	-0.002	-0.012	15.611	0.033	0.033	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.009	0.001	11.672	-0.066	-0.066	0.000	0.000	0.000	0.000
34	H	34	VAL	0	-0.044	-0.011	10.092	0.073	0.073	0.000	0.000	0.000	0.000
35	H	35	MET	0	0.018	-0.001	4.691	-0.369	-0.278	-0.001	-0.004	-0.085	0.000
36	H	36	ALA	0	0.022	0.013	7.698	-0.146	-0.146	0.000	0.000	0.000	0.000
37	H	37	GLY	0	0.005	-0.003	9.430	0.268	0.268	0.000	0.000	0.000	0.000
38	H	38	HIS	0	-0.034	-0.001	11.786	0.022	0.022	0.000	0.000	0.000	0.000
39	H	39	ILE	0	0.032	0.011	14.810	-0.027	-0.027	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.002	-0.015	18.114	-0.028	-0.028	0.000	0.000	0.000	0.000
41	H	41	LEU	0	-0.032	-0.005	17.214	0.030	0.030	0.000	0.000	0.000	0.000
42	H	42	VAL	0	-0.011	-0.009	20.363	-0.034	-0.034	0.000	0.000	0.000	0.000
43	H	43	THR	0	-0.008	-0.025	21.887	0.015	0.015	0.000	0.000	0.000	0.000
44	H	44	PRO	0	-0.012	-0.018	23.221	-0.023	-0.023	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.044	0.034	18.846	0.012	0.012	0.000	0.000	0.000	0.000
46	H	46	LYS	1	0.826	0.912	22.560	0.062	0.062	0.000	0.000	0.000	0.000
47	H	47	THR	0	-0.057	-0.032	23.046	-0.022	-0.022	0.000	0.000	0.000	0.000
48	H	48	ALA	0	-0.013	-0.010	20.682	0.011	0.011	0.000	0.000	0.000	0.000
49	H	49	PRO	0	-0.024	-0.013	18.068	-0.019	-0.019	0.000	0.000	0.000	0.000
50	H	50	VAL	0	0.016	0.015	14.006	0.025	0.025	0.000	0.000	0.000	0.000
51	H	51	ARG	1	0.943	0.978	12.508	0.102	0.102	0.000	0.000	0.000	0.000
52	H	52	ILE	0	-0.001	-0.003	10.241	-0.035	-0.035	0.000	0.000	0.000	0.000
53	H	53	LYS	1	0.802	0.918	6.595	0.260	0.260	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.050	0.017	7.863	-0.175	-0.175	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.010	-0.008	6.373	0.287	0.287	0.000	0.000	0.000	0.000
56	H	56	ASP	-1	-0.860	-0.940	5.921	0.182	0.182	0.000	0.000	0.000	0.000
57	H	57	LYS	1	0.847	0.921	7.205	1.401	1.401	0.000	0.000	0.000	0.000
58	H	58	GLU	-1	-0.897	-0.941	10.454	-0.195	-0.195	0.000	0.000	0.000	0.000
59	H	59	THR	0	-0.035	-0.037	12.471	0.054	0.054	0.000	0.000	0.000	0.000
60	H	60	LEU	0	-0.050	-0.025	15.159	-0.016	-0.016	0.000	0.000	0.000	0.000
61	H	61	ILE	0	0.049	0.018	16.381	-0.011	-0.011	0.000	0.000	0.000	0.000
62	H	62	ALA	0	-0.005	-0.004	19.202	0.036	0.036	0.000	0.000	0.000	0.000
63	H	63	VAL	0	0.052	0.018	19.516	-0.020	-0.020	0.000	0.000	0.000	0.000
64	H	64	SER	0	-0.080	-0.051	22.521	0.029	0.029	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.017	0.015	24.593	0.017	0.017	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.052	0.043	23.990	-0.018	-0.018	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.061	-0.038	23.944	0.019	0.019	0.000	0.000	0.000	0.000
68	H	68	LEU	0	-0.005	0.001	17.831	-0.030	-0.030	0.000	0.000	0.000	0.000
69	H	69	GLU	-1	-0.820	-0.891	19.335	-0.243	-0.243	0.000	0.000	0.000	0.000
70	H	70	VAL	0	-0.002	0.004	15.070	-0.056	-0.056	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.839	0.895	15.932	0.306	0.306	0.000	0.000	0.000	0.000
72	H	72	PRO	0	0.021	0.017	14.718	-0.028	-0.028	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.863	-0.930	12.357	-0.324	-0.324	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.798	0.874	12.252	0.496	0.496	0.000	0.000	0.000	0.000
75	H	75	VAL	0	-0.010	0.003	12.930	0.106	0.106	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.011	-0.001	14.926	-0.103	-0.103	0.000	0.000	0.000	0.000
77	H	77	ILE	0	0.001	-0.002	17.186	0.047	0.047	0.000	0.000	0.000	0.000
78	H	78	LEU	0	-0.001	0.004	19.812	-0.019	-0.019	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.003	0.005	21.925	0.029	0.029	0.000	0.000	0.000	0.000
80	H	80	ASP	-1	-0.835	-0.941	23.910	-0.145	-0.145	0.000	0.000	0.000	0.000
81	H	81	THR	0	-0.042	-0.027	25.892	-0.015	-0.015	0.000	0.000	0.000	0.000
82	H	82	ALA	0	-0.009	0.009	22.264	0.013	0.013	0.000	0.000	0.000	0.000
83	H	83	GLU	-1	-0.777	-0.842	22.888	-0.202	-0.202	0.000	0.000	0.000	0.000
84	H	84	LEU	0	0.043	0.005	18.801	-0.015	-0.015	0.000	0.000	0.000	0.000
85	H	85	PRO	0	-0.002	-0.009	17.256	0.036	0.036	0.000	0.000	0.000	0.000
86	H	86	GLU	-1	-0.851	-0.941	20.504	-0.249	-0.249	0.000	0.000	0.000	0.000
87	H	87	GLU	-1	-0.888	-0.917	23.247	-0.271	-0.271	0.000	0.000	0.000	0.000
88	H	88	ILE	0	-0.040	0.007	22.646	0.026	0.026	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.798	-0.881	26.300	-0.155	-0.155	0.000	0.000	0.000	0.000
90	H	90	VAL	0	0.052	0.020	28.499	0.013	0.013	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.812	-0.898	30.835	-0.096	-0.096	0.000	0.000	0.000	0.000
92	H	92	ARG	1	0.845	0.897	32.877	0.152	0.152	0.000	0.000	0.000	0.000
93	H	93	ALA	0	0.022	0.025	31.018	0.008	0.008	0.000	0.000	0.000	0.000
94	H	94	LYS	1	0.864	0.913	33.090	0.110	0.110	0.000	0.000	0.000	0.000
95	H	95	LYS	1	0.920	0.963	35.814	0.094	0.094	0.000	0.000	0.000	0.000
96	H	96	ALA	0	-0.010	0.004	34.558	0.006	0.006	0.000	0.000	0.000	0.000
97	H	97	LYS	1	0.855	0.893	33.117	0.066	0.066	0.000	0.000	0.000	0.000
98	H	98	ALA	0	-0.020	0.003	37.403	0.006	0.006	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.883	0.941	39.767	0.083	0.083	0.000	0.000	0.000	0.000
100	H	100	HIS	0	0.060	0.039	36.233	0.007	0.007	0.000	0.000	0.000	0.000
101	H	101	GLU	-1	-0.742	-0.867	35.477	-0.052	-0.052	0.000	0.000	0.000	0.000
102	H	102	THR	0	-0.008	-0.024	40.019	0.007	0.007	0.000	0.000	0.000	0.000
103	H	103	ILE	0	-0.046	-0.021	42.542	0.002	0.002	0.000	0.000	0.000	0.000
104	H	104	LEU	0	-0.016	-0.006	38.424	0.002	0.002	0.000	0.000	0.000	0.000
105	H	105	LYS	1	0.877	0.949	42.892	0.037	0.037	0.000	0.000	0.000	0.000
106	H	106	ARG	1	0.943	0.997	46.117	0.043	0.043	0.000	0.000	0.000	0.000
107	H	107	LEU	0	-0.003	-0.008	47.699	0.002	0.002	0.000	0.000	0.000	0.000
108	H	108	ASP	-1	-0.756	-0.845	46.693	-0.023	-0.023	0.000	0.000	0.000	0.000
109	H	109	LYS	1	0.872	0.923	47.874	0.018	0.018	0.000	0.000	0.000	0.000
110	H	110	THR	0	0.026	0.002	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
111	H	111	ASP	-1	-0.878	-0.938	41.332	-0.030	-0.030	0.000	0.000	0.000	0.000
112	H	112	LYS	1	0.952	0.991	43.334	0.027	0.027	0.000	0.000	0.000	0.000
113	H	113	ASP	-1	-0.781	-0.924	41.046	-0.052	-0.052	0.000	0.000	0.000	0.000
114	H	114	TYR	0	-0.019	-0.040	39.593	-0.004	-0.004	0.000	0.000	0.000	0.000
115	H	115	LEU	0	0.059	0.018	36.061	0.000	0.000	0.000	0.000	0.000	0.000
116	H	116	ARG	1	0.831	0.932	35.967	0.046	0.046	0.000	0.000	0.000	0.000
117	H	117	HIS	1	0.816	0.890	37.048	0.054	0.054	0.000	0.000	0.000	0.000
118	H	118	LYS	1	0.939	0.994	35.405	0.023	0.023	0.000	0.000	0.000	0.000
119	H	119	ARG	1	1.031	1.025	31.884	0.051	0.051	0.000	0.000	0.000	0.000
120	H	120	ALA	0	-0.030	-0.009	31.431	-0.009	-0.009	0.000	0.000	0.000	0.000
121	H	121	LEU	0	-0.010	-0.007	32.905	-0.005	-0.005	0.000	0.000	0.000	0.000
122	H	122	GLU	-1	-0.823	-0.894	28.127	-0.064	-0.064	0.000	0.000	0.000	0.000
123	H	123	ARG	1	0.892	0.924	28.209	0.113	0.113	0.000	0.000	0.000	0.000
124	H	124	ALA	0	-0.040	-0.020	29.039	-0.010	-0.010	0.000	0.000	0.000	0.000
125	H	125	GLU	-1	-0.799	-0.887	28.762	-0.067	-0.067	0.000	0.000	0.000	0.000
126	H	126	VAL	0	0.025	0.028	23.905	-0.005	-0.005	0.000	0.000	0.000	0.000
127	H	127	ARG	1	0.763	0.826	25.597	0.161	0.161	0.000	0.000	0.000	0.000
128	H	128	LEU	0	-0.045	-0.035	27.694	0.001	0.001	0.000	0.000	0.000	0.000
129	H	129	GLN	0	-0.053	-0.039	24.905	0.001	0.001	0.000	0.000	0.000	0.000
130	H	130	VAL	0	0.020	0.008	20.739	0.000	0.000	0.000	0.000	0.000	0.000
131	H	131	ALA	0	-0.055	-0.023	22.643	-0.017	-0.017	0.000	0.000	0.000	0.000
132	H	132	ASN	0	-0.025	-0.011	23.627	0.001	0.001	0.000	0.000	0.000	0.000
133	H	133	SER	0	0.009	0.021	18.550	0.002	0.002	0.000	0.000	0.000	0.000
134	H	134	LYS	1	0.813	0.917	19.246	0.175	0.175	0.000	0.000	0.000	0.000
135	H	135	SER	0	-0.026	-0.007	16.418	-0.058	-0.058	0.000	0.000	0.000	0.000

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