FMO DATABASE

FMODB ID: KG7Y3

Calculation Name: 2QGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGX

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Z7E8

Base Structure: X-ray

Registration Date: 2023-09-20

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1557668.020547
FMO2-HF: Nuclear repulsion	1496155.775206
FMO2-HF: Total energy	-61512.245341
FMO2-MP2: Total energy	-61693.138933

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-16.237	-8.682	3.119	-4.645	-6.029	0.032

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.048

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	A	4	GLN	0	0.035	0.018	2.663	-6.451	-2.420	0.750	-2.230	-2.551	0.016
4	A	5	ALA	0	0.026	0.017	2.297	-7.458	-5.377	2.358	-1.834	-2.605	0.017
5	A	6	THR	0	0.039	0.005	3.259	-1.530	-0.616	0.007	-0.367	-0.553	0.000
6	A	7	ASP	-1	-0.928	-0.963	5.637	0.415	0.415	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.787	0.877	7.038	-0.193	-0.193	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.010	-0.007	6.649	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.006	-0.003	9.186	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.821	0.901	11.580	0.025	0.025	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.722	-0.841	12.554	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.033	0.023	13.999	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.913	0.957	15.751	0.146	0.146	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.811	-0.888	16.883	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.011	-0.001	17.046	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.013	0.003	18.689	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.820	0.893	20.165	0.099	0.099	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.003	-0.003	23.216	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.031	-0.013	24.990	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.003	-0.002	25.331	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.009	0.000	22.864	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.855	0.937	25.985	0.083	0.083	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.008	0.025	28.858	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.020	0.013	29.576	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.061	0.014	28.028	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.105	-0.081	21.497	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.028	0.027	24.181	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.011	-0.011	17.464	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.845	-0.912	19.782	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.020	0.004	13.480	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.008	0.007	16.423	0.012	0.012	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.023	-0.029	15.794	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.891	-0.928	15.396	-0.373	-0.373	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.034	-0.007	11.457	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.011	-0.002	7.412	0.042	0.042	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.010	-0.035	3.609	-0.746	-0.264	0.005	-0.214	-0.274	-0.001
37	A	38	ASP	-1	-0.887	-0.945	9.755	-0.352	-0.352	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.015	-0.004	11.894	0.090	0.090	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.008	-0.003	16.161	0.021	0.021	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.001	0.004	18.660	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.835	0.930	21.409	0.175	0.175	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.012	-0.006	24.913	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.032	-0.027	27.402	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.879	0.940	30.274	0.085	0.085	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.022	-0.003	31.030	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.861	-0.954	32.031	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.036	-0.023	34.414	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.931	-0.950	37.429	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.021	-0.023	36.880	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.009	-0.011	39.226	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.019	0.018	32.177	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.003	0.014	36.598	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.027	0.014	37.415	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.790	-0.858	37.716	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.031	-0.004	32.974	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.041	-0.019	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.036	-0.017	40.231	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.082	-0.037	34.284	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.814	0.894	36.645	0.076	0.076	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.965	-0.955	38.432	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.938	0.974	41.787	0.055	0.055	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.838	-0.912	36.349	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.003	0.013	35.524	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.017	0.005	32.778	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.778	-0.884	34.300	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.020	-0.009	28.197	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.013	0.011	26.812	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.038	-0.018	23.655	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.016	0.007	21.614	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.033	-0.024	17.033	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.019	0.005	14.751	0.017	0.017	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.016	0.014	13.249	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.005	-0.021	8.732	0.052	0.052	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.897	0.931	7.761	0.338	0.338	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.922	-0.949	8.395	-0.358	-0.358	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.015	-0.008	7.253	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.063	0.077	7.577	0.057	0.057	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.049	-0.053	6.115	-0.369	-0.369	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.004	0.003	4.595	0.180	0.227	-0.001	0.000	-0.046	0.000
80	A	81	ASP	-1	-0.814	-0.899	9.766	-0.176	-0.176	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.022	-0.010	11.652	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.010	0.004	12.701	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.002	-0.002	13.658	0.060	0.060	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.002	0.003	15.985	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.845	0.930	18.778	0.233	0.233	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.003	-0.011	21.951	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.068	-0.045	22.909	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.049	-0.002	25.701	0.012	0.012	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.098	0.040	28.734	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.017	-0.015	31.000	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.002	0.004	29.968	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.020	-0.005	33.461	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.060	0.026	34.693	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.006	-0.004	31.859	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.024	-0.020	29.005	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.017	0.008	27.692	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.001	0.004	26.155	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.010	-0.009	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.007	-0.016	27.637	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.036	0.022	26.178	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.005	0.020	23.471	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.033	0.018	22.735	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.020	-0.005	24.062	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.031	-0.011	22.144	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.879	-0.939	23.661	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.017	0.015	19.620	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.040	-0.011	18.069	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.042	0.015	19.302	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.843	0.891	14.522	0.216	0.216	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.020	-0.018	18.466	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.027	0.022	20.260	0.013	0.013	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.035	-0.012	12.320	0.018	0.018	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.043	0.008	15.957	0.015	0.015	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.010	-0.004	11.055	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.004	0.002	12.926	0.025	0.025	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.044	-0.006	15.623	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.009	0.016	15.269	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.003	-0.016	13.262	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.723	-0.813	16.650	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.061	-0.031	19.407	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.038	0.014	17.075	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.008	0.014	18.818	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	MET	0	0.015	0.011	21.796	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.024	0.005	22.777	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.020	0.024	20.875	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.019	0.001	25.051	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.020	0.006	27.670	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.024	-0.028	26.901	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.015	-0.003	27.444	0.006	0.006	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.072	0.036	30.523	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.956	0.975	31.491	0.065	0.065	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.026	-0.012	33.007	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.824	0.902	34.365	0.055	0.055	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.037	0.030	32.777	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.782	0.852	34.888	0.059	0.059	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.027	0.015	34.778	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.017	-0.004	36.087	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.022	-0.031	37.685	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.020	0.010	39.827	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.031	-0.017	36.202	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.080	0.042	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.896	0.897	30.370	0.092	0.092	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.005	0.018	30.355	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.014	0.013	31.026	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	TYR	0	0.008	0.006	27.380	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.048	0.019	25.741	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.047	0.020	18.245	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.020	0.002	22.618	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.869	0.927	24.496	0.094	0.094	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.013	0.011	22.626	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.047	0.017	17.244	0.017	0.017	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.035	0.007	22.231	0.011	0.011	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.037	-0.004	25.325	0.009	0.009	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.001	-0.020	19.205	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.902	0.954	22.904	0.089	0.089	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.028	-0.023	23.938	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.073	-0.011	23.941	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.030	0.002	21.340	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)