FMO DATABASE

FMODB ID: GN351

Calculation Name: 3Q4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q58164

Base Structure: X-ray

Registration Date: 2023-06-20

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1912471.386963
FMO2-HF: Nuclear repulsion	1842781.737168
FMO2-HF: Total energy	-69689.649795
FMO2-MP2: Total energy	-69893.738011

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:12:PRO)

Summations of interaction energy for fragment #1(A:12:PRO)

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.
-7.324	-1.444	1.03	-2.773	-4.138	-0.02

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.043

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	14	SER	0	0.043	0.015	3.605	-0.372	2.303	-0.026	-1.340	-1.309	-0.006
4	A	15	GLU	-1	-0.855	-0.913	6.974	0.446	0.446	0.000	0.000	0.000	0.000
5	A	16	GLU	-1	-0.880	-0.949	10.582	-0.412	-0.412	0.000	0.000	0.000	0.000
6	A	17	GLU	-1	-0.730	-0.868	5.414	-3.306	-3.306	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.774	0.877	7.404	-0.314	-0.314	0.000	0.000	0.000	0.000
8	A	19	GLU	-1	-0.911	-0.955	10.432	-0.187	-0.187	0.000	0.000	0.000	0.000
9	A	20	GLY	0	0.057	0.031	13.365	0.043	0.043	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.007	0.011	9.083	0.041	0.041	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.029	-0.020	13.404	0.073	0.073	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.769	-0.885	15.941	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	24	MET	0	-0.010	0.001	15.774	0.033	0.033	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.806	0.909	16.764	0.256	0.256	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.786	-0.911	18.502	-0.119	-0.119	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.846	-0.926	21.006	-0.204	-0.204	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.733	-0.859	19.938	-0.277	-0.277	0.000	0.000	0.000	0.000
18	A	29	LYS	1	0.779	0.864	22.908	0.147	0.147	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.037	-0.016	24.823	0.023	0.023	0.000	0.000	0.000	0.000
20	A	31	ALA	0	-0.005	0.002	26.027	0.017	0.017	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.754	0.845	26.671	0.159	0.159	0.000	0.000	0.000	0.000
22	A	33	ASP	-1	-0.774	-0.876	28.533	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.014	0.008	30.786	0.012	0.012	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.037	-0.057	28.827	0.017	0.017	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.026	0.015	31.199	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.017	-0.011	34.565	0.007	0.007	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.005	0.007	35.707	0.007	0.007	0.000	0.000	0.000	0.000
28	A	39	TYR	0	-0.062	-0.032	37.062	0.006	0.006	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.071	-0.027	37.940	0.009	0.009	0.000	0.000	0.000	0.000
30	A	41	LYS	1	0.810	0.930	40.882	0.069	0.069	0.000	0.000	0.000	0.000
31	A	42	TRP	0	-0.043	-0.033	41.416	0.005	0.005	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.842	0.916	41.918	0.069	0.069	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.028	0.022	40.481	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.023	0.000	39.002	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	46	ILE	0	0.041	0.021	35.582	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	47	PHE	0	0.030	0.001	34.725	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	48	LYS	1	0.869	0.947	33.672	0.103	0.103	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.067	-0.040	32.999	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.024	0.021	29.149	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.052	0.031	28.794	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.889	-0.951	28.495	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.032	-0.006	25.773	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	54	GLH	0	0.005	-0.031	24.270	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.017	-0.005	24.120	0.004	0.004	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.019	-0.041	22.102	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	57	HIS	0	-0.072	-0.029	20.211	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	58	MET	0	0.009	0.025	19.080	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.863	-0.936	18.657	-0.246	-0.246	0.000	0.000	0.000	0.000
49	A	60	ALA	0	0.000	0.012	15.805	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.021	0.015	13.999	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.851	0.920	13.903	0.152	0.152	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.009	-0.008	11.882	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	64	LEU	0	0.005	-0.012	8.546	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.020	-0.004	9.735	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.860	-0.923	11.418	-0.145	-0.145	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.790	0.914	5.006	1.983	1.983	0.000	0.000	0.000	0.000
57	A	68	TYR	0	-0.055	-0.051	3.153	-2.294	-0.875	0.089	-0.576	-0.933	-0.005
58	A	69	ASN	0	-0.087	-0.030	7.886	0.173	0.173	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.013	0.005	8.248	0.103	0.103	0.000	0.000	0.000	0.000
60	A	71	PRO	0	-0.037	-0.023	11.869	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.724	-0.852	15.674	-0.233	-0.233	0.000	0.000	0.000	0.000
62	A	73	PRO	0	-0.015	0.007	17.266	0.042	0.042	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.051	0.043	20.166	0.019	0.019	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.819	0.904	19.857	0.065	0.065	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.029	-0.001	24.478	0.011	0.011	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.815	-0.897	25.726	-0.143	-0.143	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.032	-0.012	27.466	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.005	-0.012	29.967	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	80	GLY	0	-0.028	-0.012	30.882	0.008	0.008	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.054	-0.004	28.563	0.007	0.007	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.005	-0.002	25.241	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	83	SER	0	-0.071	-0.034	22.569	0.020	0.020	0.000	0.000	0.000	0.000
73	A	84	ASN	0	-0.001	-0.003	22.336	0.033	0.033	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.050	-0.003	24.666	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.773	0.888	22.350	0.217	0.217	0.000	0.000	0.000	0.000
76	A	87	PHE	0	-0.015	-0.020	21.951	0.007	0.007	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.846	-0.870	27.651	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.882	-0.949	30.065	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.039	-0.016	27.683	0.005	0.005	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.069	0.033	31.150	0.006	0.006	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.774	0.866	32.762	0.075	0.075	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.974	0.990	33.688	0.105	0.105	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.005	-0.002	30.986	0.004	0.004	0.000	0.000	0.000	0.000
84	A	95	VAL	0	0.028	0.021	35.263	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.824	-0.882	37.630	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.853	0.894	38.547	0.091	0.091	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.012	-0.020	38.868	0.001	0.001	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.874	-0.938	39.726	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.800	0.893	42.634	0.069	0.069	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.038	-0.055	43.981	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.757	-0.861	43.132	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	103	VAL	0	0.023	0.017	41.866	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.805	-0.863	40.813	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.011	0.018	38.748	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.009	-0.010	37.273	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.798	0.912	36.783	0.084	0.084	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.001	-0.006	34.090	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	109	GLY	0	0.021	0.005	33.009	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.016	0.004	31.660	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	111	THR	0	-0.078	-0.049	31.237	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.013	0.000	27.785	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.733	-0.851	26.945	-0.215	-0.215	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.756	-0.859	26.506	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.014	-0.023	25.479	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.816	-0.900	22.621	-0.304	-0.304	0.000	0.000	0.000	0.000
106	A	117	ILE	0	0.019	0.018	21.856	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	118	ALA	0	-0.013	-0.007	21.477	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.827	-0.900	20.327	-0.295	-0.295	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.022	0.006	16.833	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	121	GLU	-1	-0.845	-0.896	16.642	-0.355	-0.355	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.733	0.873	17.263	0.270	0.270	0.000	0.000	0.000	0.000
112	A	123	TRP	0	-0.028	-0.030	13.670	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.032	-0.018	12.610	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	125	ASN	0	-0.071	-0.038	12.396	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.854	0.951	12.147	0.377	0.377	0.000	0.000	0.000	0.000
116	A	127	THR	0	-0.070	-0.055	6.610	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.830	-0.918	6.342	-0.683	-0.683	0.000	0.000	0.000	0.000
118	A	129	ASN	0	-0.083	-0.035	2.622	-0.591	1.100	0.967	-0.834	-1.824	-0.009
119	A	130	GLU	-1	-0.839	-0.941	4.238	-0.743	-0.648	0.000	-0.023	-0.072	0.000
120	A	131	ASP	-1	-0.847	-0.901	5.306	-2.060	-2.060	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.018	0.006	6.557	0.326	0.326	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.891	0.971	8.654	1.269	1.269	0.000	0.000	0.000	0.000
123	A	134	PHE	0	0.018	0.018	10.619	0.208	0.208	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.010	-0.027	11.862	0.127	0.127	0.000	0.000	0.000	0.000
125	A	136	TYR	0	0.005	-0.024	11.899	0.101	0.101	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.900	-0.957	14.403	-0.406	-0.406	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.091	-0.032	16.298	0.126	0.126	0.000	0.000	0.000	0.000
128	A	139	LEU	0	0.007	0.007	16.958	0.040	0.040	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.069	0.065	18.510	0.050	0.050	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.907	0.949	20.724	0.352	0.352	0.000	0.000	0.000	0.000
131	A	142	GLY	0	-0.052	-0.029	22.328	0.031	0.031	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.020	-0.034	23.303	0.023	0.023	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.908	0.954	21.830	0.310	0.310	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.096	-0.061	26.490	0.033	0.033	0.000	0.000	0.000	0.000
135	A	146	HIS	1	0.842	0.940	26.036	0.227	0.227	0.000	0.000	0.000	0.000
136	A	147	MET	0	0.049	0.050	28.762	0.016	0.016	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.826	0.902	28.269	0.197	0.197	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.038	-0.014	32.938	0.012	0.012	0.000	0.000	0.000	0.000
139	A	150	PHE	0	-0.013	0.001	31.331	0.012	0.012	0.000	0.000	0.000	0.000
140	A	151	VAL	0	0.035	0.004	34.551	0.010	0.010	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.915	0.964	37.003	0.104	0.104	0.000	0.000	0.000	0.000
142	A	153	MET	0	-0.048	-0.033	38.671	0.008	0.008	0.000	0.000	0.000	0.000
143	A	154	LEU	0	0.002	-0.020	37.795	0.007	0.007	0.000	0.000	0.000	0.000
144	A	155	ASN	0	-0.044	-0.017	40.924	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.043	-0.003	43.176	0.005	0.005	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.087	-0.056	44.073	0.002	0.002	0.000	0.000	0.000	0.000
147	A	158	GLY	0	-0.024	0.002	46.357	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	SER	0	-0.027	-0.012	43.167	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	ASN	0	0.036	0.011	40.795	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.019	-0.021	32.525	0.008	0.008	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.032	-0.011	37.164	0.002	0.002	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.030	-0.007	31.884	0.003	0.003	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.088	-0.063	31.940	0.010	0.010	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.080	-0.030	27.020	0.005	0.005	0.000	0.000	0.000	0.000
155	A	166	ILE	0	0.044	0.051	25.442	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	167	SER	0	0.007	0.002	27.761	0.018	0.018	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.934	0.936	29.819	0.110	0.110	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.886	-0.952	31.075	-0.128	-0.128	0.000	0.000	0.000	0.000
159	A	170	GLH	0	-0.027	-0.028	23.718	0.008	0.008	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.010	-0.030	29.256	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.916	-0.969	31.386	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.960	-0.959	27.559	-0.203	-0.203	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.006	0.009	26.932	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.082	-0.044	31.040	0.002	0.002	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.042	-0.001	34.395	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	SER	0	-0.040	-0.029	31.350	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.015	-0.015	33.364	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	179	THR	0	0.009	-0.008	31.487	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.804	-0.854	24.849	-0.251	-0.251	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)