FMO DATABASE

FMODB ID: LJ1J9

Calculation Name: 4FQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BSQ5

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:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-711198.155229
FMO2-HF: Nuclear repulsion	673320.317351
FMO2-HF: Total energy	-37877.837878
FMO2-MP2: Total energy	-37989.492538

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:282:GLY)

Summations of interaction energy for fragment #1(A:282:GLY)

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.
-7.793	-4.372	1.274	-2.214	-2.479	0.003

Interaction energy analysis for fragmet #1(A:282:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.009

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	284	LYS	1	0.875	0.937	3.289	0.884	2.624	0.017	-0.916	-0.841	0.003
4	A	285	THR	0	-0.066	-0.035	2.452	1.629	2.522	0.319	-0.442	-0.769	0.000
5	A	286	ILE	0	0.065	0.053	3.997	-1.573	-1.520	0.000	-0.078	0.025	0.000
6	A	287	SER	0	-0.042	-0.018	4.954	0.789	0.789	0.000	0.000	0.000	0.000
7	A	288	GLU	-1	-0.836	-0.950	6.490	-0.166	-0.166	0.000	0.000	0.000	0.000
8	A	289	SER	0	0.047	0.031	9.252	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	290	GLU	-1	-0.991	-1.009	7.593	-2.355	-2.355	0.000	0.000	0.000	0.000
10	A	291	LEU	0	-0.050	-0.017	10.073	0.053	0.053	0.000	0.000	0.000	0.000
11	A	292	SER	0	0.005	0.035	12.891	0.110	0.110	0.000	0.000	0.000	0.000
12	A	293	ALA	0	0.046	0.004	15.318	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	294	SER	0	0.045	0.020	18.558	0.010	0.010	0.000	0.000	0.000	0.000
14	A	295	ALA	0	0.022	0.014	14.432	0.023	0.023	0.000	0.000	0.000	0.000
15	A	296	THR	0	-0.006	-0.006	15.766	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	297	GLU	-1	-0.963	-0.980	17.207	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	298	LEU	0	0.012	0.004	18.157	0.019	0.019	0.000	0.000	0.000	0.000
18	A	299	LEU	0	-0.025	-0.008	14.376	0.016	0.016	0.000	0.000	0.000	0.000
19	A	300	GLN	0	-0.012	-0.011	17.866	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	301	ASP	-1	-0.897	-0.959	21.034	-0.117	-0.117	0.000	0.000	0.000	0.000
21	A	302	TYR	0	-0.018	0.006	18.490	0.019	0.019	0.000	0.000	0.000	0.000
22	A	303	MET	0	-0.014	-0.021	19.268	0.015	0.015	0.000	0.000	0.000	0.000
23	A	304	LEU	0	-0.028	-0.005	21.821	0.016	0.016	0.000	0.000	0.000	0.000
24	A	305	THR	0	-0.022	-0.008	24.025	0.023	0.023	0.000	0.000	0.000	0.000
25	A	306	LEU	0	-0.012	-0.009	20.001	0.020	0.020	0.000	0.000	0.000	0.000
26	A	307	ARG	1	0.968	1.008	24.566	0.111	0.111	0.000	0.000	0.000	0.000
27	A	308	THR	0	-0.077	-0.042	27.536	0.011	0.011	0.000	0.000	0.000	0.000
28	A	309	LYS	1	0.871	0.929	27.119	0.043	0.043	0.000	0.000	0.000	0.000
29	A	310	LEU	0	0.006	0.020	22.542	0.011	0.011	0.000	0.000	0.000	0.000
30	A	311	SER	0	0.007	0.019	26.911	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	312	SER	0	0.042	-0.004	25.994	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	313	GLN	0	0.039	0.014	24.759	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	314	GLU	-1	-0.761	-0.856	23.269	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	315	ILE	0	0.010	-0.004	21.488	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	316	GLN	0	-0.007	-0.007	20.239	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	317	GLN	0	0.002	0.002	18.873	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	318	PHE	0	0.034	0.017	15.849	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	319	ALA	0	0.003	0.002	15.471	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	320	ALA	0	-0.014	-0.004	14.448	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	321	LEU	0	0.034	0.016	12.771	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	322	LEU	0	-0.036	-0.007	10.310	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	323	HIS	0	-0.002	-0.017	9.772	-0.341	-0.341	0.000	0.000	0.000	0.000
43	A	324	GLU	-1	-0.932	-0.967	8.894	-0.723	-0.723	0.000	0.000	0.000	0.000
44	A	325	TYR	0	-0.092	-0.087	6.625	-0.501	-0.501	0.000	0.000	0.000	0.000
45	A	326	ARG	1	0.924	0.965	4.975	0.597	0.645	-0.001	-0.003	-0.044	0.000
46	A	327	ASN	0	-0.046	-0.013	5.149	-2.074	-2.182	-0.001	-0.012	0.121	0.000
47	A	328	GLY	0	-0.049	-0.037	2.389	-0.613	-0.388	0.906	-0.679	-0.451	-0.002
48	A	329	ALA	0	0.016	0.032	3.391	1.635	1.671	0.001	0.168	-0.205	0.000
49	A	330	SER	0	0.005	-0.001	5.587	0.253	0.253	0.000	0.000	0.000	0.000
50	A	331	ILE	0	0.066	0.024	7.262	-0.427	-0.427	0.000	0.000	0.000	0.000
51	A	332	HIS	0	0.023	0.007	9.224	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	333	GLU	-1	-0.949	-0.972	10.028	0.079	0.079	0.000	0.000	0.000	0.000
53	A	334	PHE	0	0.044	0.022	9.596	-0.153	-0.153	0.000	0.000	0.000	0.000
54	A	335	CYS	0	-0.034	-0.020	11.604	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	336	ILE	0	-0.029	-0.011	14.571	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	337	ASN	0	0.055	0.014	13.604	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	338	LEU	0	-0.006	0.007	14.078	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	339	ARG	1	0.906	0.959	17.415	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	340	GLN	0	-0.078	-0.036	19.294	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	341	LEU	0	-0.012	0.023	19.253	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	342	TYR	0	-0.028	-0.043	19.376	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	343	GLY	0	0.036	0.025	23.208	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	344	ASP	-1	-0.898	-0.969	25.575	0.069	0.069	0.000	0.000	0.000	0.000
64	A	345	SER	0	0.003	-0.008	27.652	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	346	ARG	1	0.752	0.834	25.736	0.039	0.039	0.000	0.000	0.000	0.000
66	A	347	LYS	1	0.865	0.951	23.366	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	348	PHE	0	0.049	0.019	22.907	0.005	0.005	0.000	0.000	0.000	0.000
68	A	349	LEU	0	-0.015	-0.005	22.463	0.000	0.000	0.000	0.000	0.000	0.000
69	A	350	LEU	0	0.018	0.013	17.787	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	351	LEU	0	0.022	0.017	18.358	0.007	0.007	0.000	0.000	0.000	0.000
71	A	352	GLY	0	-0.019	-0.019	19.234	0.006	0.006	0.000	0.000	0.000	0.000
72	A	353	LEU	0	-0.009	-0.010	14.382	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	354	ARG	1	0.750	0.833	14.031	-0.154	-0.154	0.000	0.000	0.000	0.000
74	A	355	PRO	0	-0.007	0.004	13.865	0.032	0.032	0.000	0.000	0.000	0.000
75	A	356	PHE	0	-0.031	-0.014	11.272	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	357	ILE	0	-0.054	-0.008	9.105	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	358	PRO	0	0.014	0.012	5.146	0.074	0.074	0.000	0.000	0.000	0.000
78	A	359	GLU	-1	-0.855	-0.932	8.347	0.761	0.761	0.000	0.000	0.000	0.000
79	A	360	LYS	1	0.889	0.942	3.130	-6.570	-6.036	0.033	-0.252	-0.315	0.002
80	A	361	ASP	-1	-0.810	-0.862	6.340	2.853	2.853	0.000	0.000	0.000	0.000
81	A	362	SER	0	0.022	-0.006	9.408	-0.277	-0.277	0.000	0.000	0.000	0.000
82	A	363	GLN	0	0.004	0.002	12.525	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	364	HIS	0	0.004	-0.002	12.128	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	365	PHE	0	0.017	0.000	12.615	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.751	-0.844	14.452	0.139	0.139	0.000	0.000	0.000	0.000
86	A	367	ASN	0	0.035	0.019	17.316	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	368	PHE	0	-0.019	-0.002	16.535	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	369	LEU	0	-0.031	-0.020	18.036	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	370	GLU	-1	-0.952	-0.977	20.382	0.197	0.197	0.000	0.000	0.000	0.000
90	A	371	THR	0	-0.042	-0.012	21.462	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	372	ILE	0	-0.101	-0.045	20.837	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	373	GLY	0	0.001	-0.004	24.094	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	374	VAL	0	-0.064	-0.014	22.529	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	375	LYS	1	0.949	0.957	21.335	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	376	ASP	-1	-0.880	-0.917	24.146	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:282:GLY)