FMO DATABASE

FMODB ID: GNL11

Calculation Name: 3MXQ-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MXQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KT21

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1066480.406118
FMO2-HF: Nuclear repulsion	1014508.664374
FMO2-HF: Total energy	-51971.741744
FMO2-MP2: Total energy	-52121.618606

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:-5:ACE )

Summations of interaction energy for fragment #1(A:-5:ACE )

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.
0.375	1.758	0.327	-0.79	-0.921	-0.003

Interaction energy analysis for fragmet #1(A:-5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.000

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	-3	GLN	0	0.057	0.019	3.849	1.195	2.016	-0.006	-0.389	-0.427	0.000
4	A	-2	SER	0	0.000	-0.004	5.535	0.397	0.397	0.000	0.000	0.000	0.000
5	A	-1	ASN	0	0.026	0.001	3.035	-1.079	-0.517	0.333	-0.401	-0.494	-0.003
6	A	0	ALA	0	0.024	0.022	5.839	0.117	0.117	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.002	0.006	8.246	0.061	0.061	0.000	0.000	0.000	0.000
8	A	2	ALA	0	0.021	0.013	8.705	0.045	0.045	0.000	0.000	0.000	0.000
9	A	3	LYS	1	0.952	0.972	7.678	-0.741	-0.741	0.000	0.000	0.000	0.000
10	A	4	SER	0	-0.003	0.018	11.171	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	5	ARG	1	0.947	0.960	13.661	0.019	0.019	0.000	0.000	0.000	0.000
12	A	6	LEU	0	0.032	0.007	12.219	0.009	0.009	0.000	0.000	0.000	0.000
13	A	7	LEU	0	-0.001	0.022	15.176	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	8	LEU	0	-0.006	-0.009	16.856	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	9	SER	0	-0.014	-0.023	18.721	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	10	GLU	-1	-0.905	-0.939	19.479	0.133	0.133	0.000	0.000	0.000	0.000
17	A	11	LEU	0	-0.037	-0.026	20.876	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.056	-0.039	23.002	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	13	ASP	-1	-0.896	-0.939	24.129	0.080	0.080	0.000	0.000	0.000	0.000
20	A	14	GLN	0	-0.050	-0.026	24.134	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.054	-0.026	26.538	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	16	SER	0	-0.075	-0.006	29.156	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	17	PHE	0	0.010	0.002	30.975	0.001	0.001	0.000	0.000	0.000	0.000
24	A	18	ALA	0	-0.028	-0.010	34.654	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.031	0.006	37.716	0.000	0.000	0.000	0.000	0.000	0.000
26	A	20	CYS	0	-0.019	-0.007	40.177	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	21	ILE	0	-0.002	0.005	43.732	0.000	0.000	0.000	0.000	0.000	0.000
28	A	22	VAL	0	-0.011	-0.018	46.638	0.000	0.000	0.000	0.000	0.000	0.000
29	A	23	ARG	1	0.928	0.947	50.136	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	24	ASN	0	-0.012	-0.008	53.547	0.001	0.001	0.000	0.000	0.000	0.000
31	A	25	ASP	-1	-0.786	-0.871	56.055	0.011	0.011	0.000	0.000	0.000	0.000
32	A	26	TYR	0	-0.092	-0.112	53.540	0.000	0.000	0.000	0.000	0.000	0.000
33	A	27	VAL	0	-0.038	0.007	52.793	0.001	0.001	0.000	0.000	0.000	0.000
34	A	28	ILE	0	0.031	0.006	46.861	0.000	0.000	0.000	0.000	0.000	0.000
35	A	29	VAL	0	-0.024	0.003	48.489	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.991	0.991	40.720	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	31	VAL	0	-0.008	-0.004	41.250	0.001	0.001	0.000	0.000	0.000	0.000
38	A	32	ASN	0	-0.054	-0.010	36.210	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	33	GLU	-1	-0.855	-0.923	33.430	0.018	0.018	0.000	0.000	0.000	0.000
40	A	34	TYR	0	0.035	-0.003	30.987	0.000	0.000	0.000	0.000	0.000	0.000
41	A	35	PHE	0	-0.019	-0.019	34.982	0.002	0.002	0.000	0.000	0.000	0.000
42	A	36	GLU	-1	-0.826	-0.919	38.247	0.018	0.018	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.066	-0.021	34.360	0.002	0.002	0.000	0.000	0.000	0.000
44	A	38	ARG	1	0.779	0.881	33.953	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.039	-0.017	37.618	0.001	0.001	0.000	0.000	0.000	0.000
46	A	40	ILE	0	-0.013	-0.013	40.869	0.000	0.000	0.000	0.000	0.000	0.000
47	A	41	PHE	0	-0.056	-0.027	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	42	ASP	-1	-0.793	-0.897	41.893	0.016	0.016	0.000	0.000	0.000	0.000
49	A	43	GLY	0	0.011	-0.020	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	44	GLU	-1	-0.960	-0.967	43.395	0.006	0.006	0.000	0.000	0.000	0.000
51	A	45	THR	0	-0.084	-0.038	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	46	MET	0	-0.049	-0.032	44.729	0.000	0.000	0.000	0.000	0.000	0.000
53	A	47	GLN	0	-0.057	-0.027	47.134	0.000	0.000	0.000	0.000	0.000	0.000
54	A	48	GLY	0	-0.027	-0.012	49.059	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	49	LYS	1	0.887	0.944	51.292	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	50	ASN	0	0.070	0.046	52.034	0.001	0.001	0.000	0.000	0.000	0.000
57	A	51	ILE	0	0.048	0.013	48.300	0.001	0.001	0.000	0.000	0.000	0.000
58	A	52	LEU	0	-0.076	-0.036	51.038	0.001	0.001	0.000	0.000	0.000	0.000
59	A	53	GLU	-1	-0.954	-0.982	53.664	0.013	0.013	0.000	0.000	0.000	0.000
60	A	54	LEU	0	-0.041	-0.010	48.616	0.000	0.000	0.000	0.000	0.000	0.000
61	A	55	PHE	0	0.020	0.001	45.093	0.001	0.001	0.000	0.000	0.000	0.000
62	A	56	PRO	0	0.086	0.048	50.065	0.001	0.001	0.000	0.000	0.000	0.000
63	A	57	GLU	-1	-0.988	-0.995	50.249	0.025	0.025	0.000	0.000	0.000	0.000
64	A	58	SER	0	-0.033	-0.025	48.511	0.002	0.002	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.034	-0.012	50.844	0.000	0.000	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.874	-0.938	53.548	0.019	0.019	0.000	0.000	0.000	0.000
67	A	61	TYR	0	-0.107	-0.049	47.350	0.000	0.000	0.000	0.000	0.000	0.000
68	A	62	LEU	0	0.073	0.012	47.732	0.000	0.000	0.000	0.000	0.000	0.000
69	A	63	LYS	1	0.916	0.978	51.270	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	64	ARG	1	0.960	0.992	54.280	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	65	LYS	1	0.880	0.973	48.396	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	66	ILE	0	0.028	0.006	50.481	0.000	0.000	0.000	0.000	0.000	0.000
73	A	67	ASP	-1	-0.764	-0.855	52.667	0.014	0.014	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.068	-0.057	53.290	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	69	ALA	0	-0.003	0.007	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.029	-0.018	53.320	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	71	VAL	0	-0.058	-0.022	56.315	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.092	-0.045	53.308	0.000	0.000	0.000	0.000	0.000	0.000
79	A	73	GLU	-1	-0.927	-0.955	55.354	0.011	0.011	0.000	0.000	0.000	0.000
80	A	74	SER	0	0.003	-0.005	50.910	0.000	0.000	0.000	0.000	0.000	0.000
81	A	75	SER	0	-0.040	-0.016	46.021	0.000	0.000	0.000	0.000	0.000	0.000
82	A	76	SER	0	-0.067	-0.030	47.422	0.000	0.000	0.000	0.000	0.000	0.000
83	A	77	PHE	0	0.052	0.009	38.719	0.001	0.001	0.000	0.000	0.000	0.000
84	A	78	SER	0	-0.009	-0.002	44.181	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	79	SER	0	0.053	0.034	42.090	0.000	0.000	0.000	0.000	0.000	0.000
86	A	80	TRP	0	-0.027	-0.028	42.726	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.894	-0.960	44.628	0.029	0.029	0.000	0.000	0.000	0.000
88	A	82	GLN	0	-0.089	-0.032	47.600	0.000	0.000	0.000	0.000	0.000	0.000
89	A	83	LYS	1	0.933	0.952	47.134	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	84	PRO	0	0.024	0.023	46.460	0.002	0.002	0.000	0.000	0.000	0.000
91	A	85	HIS	0	-0.008	-0.009	41.911	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	86	LEU	0	0.010	0.013	43.599	0.000	0.000	0.000	0.000	0.000	0.000
93	A	87	LEU	0	0.005	-0.001	38.881	0.000	0.000	0.000	0.000	0.000	0.000
94	A	88	PRO	0	0.016	0.013	37.687	0.002	0.002	0.000	0.000	0.000	0.000
95	A	89	PHE	0	-0.085	-0.027	30.125	0.002	0.002	0.000	0.000	0.000	0.000
96	A	90	NME	0	-0.012	-0.003	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ACE	0	-0.017	-0.022	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.937	-0.979	28.681	0.111	0.111	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.013	0.010	33.147	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	MET	0	0.026	0.017	31.305	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.040	-0.011	35.636	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.038	0.019	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.003	-0.004	37.586	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.030	-0.009	40.308	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.906	-0.949	40.600	0.028	0.028	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.038	-0.014	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ILE	0	0.036	0.002	42.758	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.011	0.029	47.262	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.024	-0.025	46.807	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.028	-0.019	50.828	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.033	-0.023	53.239	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.957	-0.977	55.667	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.940	-0.953	57.181	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.033	0.022	57.943	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.041	-0.046	57.612	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.033	0.007	53.583	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.923	-0.961	55.037	0.008	0.008	0.000	0.000	0.000	0.000
118	A	120	HIS	0	-0.019	-0.022	50.418	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.012	-0.003	48.846	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.025	-0.007	43.225	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.019	-0.008	44.515	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	CYS	0	0.008	0.008	39.209	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.003	-0.004	38.926	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.001	-0.011	34.911	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.723	-0.858	33.417	0.049	0.049	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.010	-0.004	33.053	0.003	0.003	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.014	-0.011	30.083	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.035	-0.016	31.574	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.092	-0.042	30.100	0.004	0.004	0.000	0.000	0.000	0.000
130	A	132	NME	0	0.033	0.024	28.331	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ACE )