FMO DATABASE

FMODB ID: 499LN

Calculation Name: 4K7E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K7E

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IVU2

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1489639.221136
FMO2-HF: Nuclear repulsion	1428792.56374
FMO2-HF: Total energy	-60846.657395
FMO2-MP2: Total energy	-61021.245716

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:355:ASN)

Summations of interaction energy for fragment #1(A:355:ASN)

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.
-8.648	-8.113	3.219	-0.155	-3.598	0.014

Interaction energy analysis for fragmet #1(A:355:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.031

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	357	THR	0	0.015	-0.021	3.258	-4.415	-2.375	0.017	-1.139	-0.919	-0.001
4	A	358	GLU	-1	-0.874	-0.950	6.016	-1.599	-1.599	0.000	0.000	0.000	0.000
5	A	359	ILE	0	-0.008	0.000	7.722	0.419	0.419	0.000	0.000	0.000	0.000
6	A	360	GLN	0	0.063	0.044	7.469	-0.453	-0.453	0.000	0.000	0.000	0.000
7	A	361	GLU	-1	-0.836	-0.899	5.124	-2.217	-2.054	-0.001	-0.004	-0.157	0.000
8	A	362	ALA	0	-0.051	-0.026	8.274	0.246	0.246	0.000	0.000	0.000	0.000
9	A	363	VAL	0	0.023	0.012	12.009	0.127	0.127	0.000	0.000	0.000	0.000
10	A	364	ILE	0	0.012	-0.001	7.397	0.150	0.150	0.000	0.000	0.000	0.000
11	A	365	ARG	1	0.886	0.939	9.126	1.056	1.056	0.000	0.000	0.000	0.000
12	A	366	GLU	-1	-0.899	-0.930	12.171	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	367	ALA	0	-0.025	-0.019	13.634	0.038	0.038	0.000	0.000	0.000	0.000
14	A	368	VAL	0	0.011	-0.016	11.828	0.033	0.033	0.000	0.000	0.000	0.000
15	A	369	GLY	0	-0.016	0.005	14.895	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	370	LYS	1	0.770	0.880	17.133	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	371	LEU	0	-0.027	0.000	16.590	0.018	0.018	0.000	0.000	0.000	0.000
18	A	372	ASP	-1	-0.783	-0.849	20.113	0.100	0.100	0.000	0.000	0.000	0.000
19	A	373	PRO	0	0.006	-0.033	21.503	0.027	0.027	0.000	0.000	0.000	0.000
20	A	374	THR	0	-0.121	-0.079	23.169	0.008	0.008	0.000	0.000	0.000	0.000
21	A	375	ASN	0	-0.031	-0.030	25.499	0.004	0.004	0.000	0.000	0.000	0.000
22	A	376	THR	0	-0.003	-0.001	24.598	0.010	0.010	0.000	0.000	0.000	0.000
23	A	377	LEU	0	0.002	0.012	17.733	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	378	TRP	0	0.002	-0.027	21.686	0.030	0.030	0.000	0.000	0.000	0.000
25	A	379	LEU	0	-0.045	-0.032	14.755	0.029	0.029	0.000	0.000	0.000	0.000
26	A	380	ASP	-1	-0.854	-0.922	18.160	0.654	0.654	0.000	0.000	0.000	0.000
27	A	381	ILE	0	-0.026	-0.032	13.795	0.122	0.122	0.000	0.000	0.000	0.000
28	A	382	GLU	-1	-0.840	-0.896	16.623	0.792	0.792	0.000	0.000	0.000	0.000
29	A	383	GLY	0	0.026	0.004	15.674	0.186	0.186	0.000	0.000	0.000	0.000
30	A	384	PRO	0	-0.028	-0.012	14.092	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	385	ALA	0	0.076	0.022	13.526	0.226	0.226	0.000	0.000	0.000	0.000
32	A	386	THR	0	-0.020	-0.018	10.578	0.096	0.096	0.000	0.000	0.000	0.000
33	A	387	ASP	-1	-0.889	-0.944	9.068	3.446	3.446	0.000	0.000	0.000	0.000
34	A	388	PRO	0	0.043	0.048	9.499	-0.328	-0.328	0.000	0.000	0.000	0.000
35	A	389	VAL	0	-0.072	-0.032	12.070	0.214	0.214	0.000	0.000	0.000	0.000
36	A	390	GLU	-1	-0.703	-0.854	14.695	0.723	0.723	0.000	0.000	0.000	0.000
37	A	391	MET	0	-0.048	-0.013	10.945	0.265	0.265	0.000	0.000	0.000	0.000
38	A	392	ALA	0	0.021	0.012	14.820	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	393	LEU	0	0.015	0.002	13.998	0.024	0.024	0.000	0.000	0.000	0.000
40	A	394	PHE	0	0.022	0.006	18.175	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	395	GLN	0	0.033	0.019	21.682	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	396	PRO	0	-0.002	0.018	24.210	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	397	ALA	0	0.017	0.011	27.829	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	398	GLY	0	0.001	-0.001	26.109	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	399	LYS	1	0.825	0.922	26.542	-0.151	-0.151	0.000	0.000	0.000	0.000
46	A	400	GLN	0	-0.016	-0.006	22.366	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	401	TYR	0	0.020	-0.001	20.068	0.029	0.029	0.000	0.000	0.000	0.000
48	A	402	ILE	0	-0.022	0.002	13.650	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	403	HIS	0	-0.059	-0.046	16.165	0.023	0.023	0.000	0.000	0.000	0.000
50	A	404	CYS	0	-0.030	-0.005	12.120	0.042	0.042	0.000	0.000	0.000	0.000
51	A	405	PHE	0	0.107	0.060	14.661	0.102	0.102	0.000	0.000	0.000	0.000
52	A	406	ARG	1	0.683	0.819	11.816	-2.014	-2.014	0.000	0.000	0.000	0.000
53	A	432	ALA	0	0.062	0.027	4.616	-0.769	-0.759	-0.001	-0.008	-0.001	0.000
54	A	433	MET	0	-0.004	-0.004	5.258	2.366	2.387	-0.001	0.000	-0.020	0.000
55	A	434	PRO	0	0.068	0.031	4.800	0.084	0.055	-0.001	-0.008	0.039	0.000
56	A	435	GLY	0	0.014	0.031	2.481	1.021	1.547	3.087	-1.735	-1.878	0.012
57	A	436	VAL	0	-0.011	-0.019	3.133	-4.116	-6.555	0.121	2.760	-0.442	0.003
58	A	437	LEU	0	0.060	0.025	6.304	-0.985	-0.985	0.000	0.000	0.000	0.000
59	A	438	SER	0	-0.063	-0.041	4.180	-1.343	-1.265	-0.001	-0.006	-0.071	0.000
60	A	439	TYR	0	-0.051	-0.038	4.243	-0.863	-0.698	-0.001	-0.015	-0.149	0.000
61	A	440	VAL	0	0.028	0.010	5.987	-0.309	-0.309	0.000	0.000	0.000	0.000
62	A	441	ILE	0	-0.020	-0.012	9.246	-0.240	-0.240	0.000	0.000	0.000	0.000
63	A	442	GLY	0	-0.014	-0.012	8.766	-0.161	-0.161	0.000	0.000	0.000	0.000
64	A	443	LEU	0	-0.036	-0.017	9.498	-0.154	-0.154	0.000	0.000	0.000	0.000
65	A	444	LEU	0	-0.009	0.022	11.862	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	445	PRO	0	0.063	0.030	14.758	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	446	PRO	0	0.006	-0.007	18.153	0.037	0.037	0.000	0.000	0.000	0.000
68	A	447	ASP	-1	-0.926	-0.966	19.565	0.144	0.144	0.000	0.000	0.000	0.000
69	A	448	MET	0	-0.007	0.041	19.860	0.004	0.004	0.000	0.000	0.000	0.000
70	A	449	VAL	0	-0.014	-0.009	21.608	0.025	0.025	0.000	0.000	0.000	0.000
71	A	450	VAL	0	-0.008	0.007	18.030	0.001	0.001	0.000	0.000	0.000	0.000
72	A	451	THR	0	-0.030	-0.015	21.323	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	452	THR	0	0.021	-0.003	20.386	0.053	0.053	0.000	0.000	0.000	0.000
74	A	453	GLN	0	0.015	-0.001	23.062	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	454	GLY	0	-0.019	-0.018	23.610	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	455	SER	0	-0.047	-0.045	20.835	0.061	0.061	0.000	0.000	0.000	0.000
77	A	456	ASP	-1	-0.861	-0.925	20.779	0.500	0.500	0.000	0.000	0.000	0.000
78	A	457	ASP	-1	-0.863	-0.920	17.435	0.859	0.859	0.000	0.000	0.000	0.000
79	A	458	ILE	0	0.041	0.030	16.162	0.096	0.096	0.000	0.000	0.000	0.000
80	A	459	ARG	1	0.855	0.915	16.419	-0.416	-0.416	0.000	0.000	0.000	0.000
81	A	460	LYS	1	0.800	0.872	17.496	-0.715	-0.715	0.000	0.000	0.000	0.000
82	A	461	LEU	0	0.002	0.005	11.360	0.044	0.044	0.000	0.000	0.000	0.000
83	A	462	PHE	0	0.052	0.019	12.799	0.063	0.063	0.000	0.000	0.000	0.000
84	A	463	ASP	-1	-0.776	-0.873	14.269	0.389	0.389	0.000	0.000	0.000	0.000
85	A	464	LEU	0	-0.053	-0.022	12.972	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	465	HIS	1	0.796	0.886	7.143	-1.905	-1.905	0.000	0.000	0.000	0.000
87	A	466	GLY	0	0.009	0.007	11.491	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	467	ARG	1	0.725	0.839	12.676	-0.366	-0.366	0.000	0.000	0.000	0.000
89	A	468	ARG	1	0.845	0.888	15.466	-0.296	-0.296	0.000	0.000	0.000	0.000
90	A	469	ASP	-1	-0.759	-0.844	17.718	0.257	0.257	0.000	0.000	0.000	0.000
91	A	470	LEU	0	0.006	0.033	15.197	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	471	LYS	1	0.782	0.883	19.674	-0.186	-0.186	0.000	0.000	0.000	0.000
93	A	472	LEU	0	-0.033	-0.014	19.058	0.028	0.028	0.000	0.000	0.000	0.000
94	A	473	VAL	0	-0.010	0.000	22.954	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	474	ASP	-1	-0.748	-0.829	24.448	0.492	0.492	0.000	0.000	0.000	0.000
96	A	475	VAL	0	0.019	0.004	26.790	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	476	ARG	1	0.807	0.896	26.739	-0.389	-0.389	0.000	0.000	0.000	0.000
98	A	477	LEU	0	-0.003	0.010	30.591	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	478	THR	0	0.005	-0.010	32.442	0.017	0.017	0.000	0.000	0.000	0.000
100	A	479	SER	0	0.032	0.007	32.153	0.001	0.001	0.000	0.000	0.000	0.000
101	A	480	GLU	-1	-0.922	-0.949	33.955	0.208	0.208	0.000	0.000	0.000	0.000
102	A	481	GLN	0	0.011	0.004	35.766	0.006	0.006	0.000	0.000	0.000	0.000
103	A	482	ALA	0	0.010	0.009	31.091	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	483	ARG	1	0.902	0.938	32.586	-0.254	-0.254	0.000	0.000	0.000	0.000
105	A	484	GLN	0	-0.035	-0.003	34.872	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	485	PHE	0	-0.007	-0.020	34.114	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	486	ASP	-1	-0.829	-0.917	32.606	0.300	0.300	0.000	0.000	0.000	0.000
108	A	487	GLN	0	-0.014	-0.014	33.042	0.015	0.015	0.000	0.000	0.000	0.000
109	A	488	GLN	0	0.020	-0.006	34.946	0.008	0.008	0.000	0.000	0.000	0.000
110	A	489	VAL	0	0.016	0.012	29.371	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	490	TRP	0	-0.017	-0.020	26.040	0.002	0.002	0.000	0.000	0.000	0.000
112	A	491	GLU	-1	-0.992	-0.979	31.481	0.179	0.179	0.000	0.000	0.000	0.000
113	A	492	LYS	1	0.787	0.890	31.999	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	493	TYR	0	-0.021	-0.052	27.763	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	494	GLY	0	0.090	0.059	27.726	0.025	0.025	0.000	0.000	0.000	0.000
116	A	495	HIS	0	-0.098	-0.056	27.696	0.027	0.027	0.000	0.000	0.000	0.000
117	A	496	LEU	0	-0.026	-0.009	23.806	0.000	0.000	0.000	0.000	0.000	0.000
118	A	497	CYS	0	-0.069	-0.026	21.830	0.058	0.058	0.000	0.000	0.000	0.000
119	A	498	LYS	1	0.919	0.982	24.010	-0.238	-0.238	0.000	0.000	0.000	0.000
120	A	522	GLU	-1	-0.973	-0.995	32.106	0.276	0.276	0.000	0.000	0.000	0.000
121	A	523	PRO	0	-0.041	-0.011	28.111	0.024	0.024	0.000	0.000	0.000	0.000
122	A	524	HIS	0	-0.033	-0.037	25.017	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	526	ALA	0	0.050	0.044	18.886	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	527	LEU	0	-0.013	-0.012	20.775	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	528	LEU	0	0.031	-0.008	22.111	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	529	ASP	-1	-0.791	-0.881	23.784	0.449	0.449	0.000	0.000	0.000	0.000
127	A	530	CYS	0	-0.053	-0.033	22.105	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	531	ILE	0	-0.012	0.004	24.866	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	532	MET	0	-0.046	0.007	27.773	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	533	PHE	0	0.022	-0.004	27.661	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	534	GLN	0	-0.036	-0.023	28.091	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	535	SER	0	0.020	-0.006	30.010	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	536	VAL	0	-0.053	-0.015	32.928	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	537	LEU	0	-0.077	-0.031	30.145	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	538	ASP	-1	-0.876	-0.927	33.017	0.198	0.198	0.000	0.000	0.000	0.000
136	A	539	GLY	0	-0.047	-0.016	35.558	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	540	LYS	1	0.786	0.881	36.641	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	541	LEU	0	0.018	0.014	34.263	0.009	0.009	0.000	0.000	0.000	0.000
139	A	542	TYR	0	-0.006	-0.021	29.175	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	543	GLU	-1	-0.850	-0.935	32.734	0.166	0.166	0.000	0.000	0.000	0.000
141	A	544	GLU	-1	-0.836	-0.892	30.866	0.132	0.132	0.000	0.000	0.000	0.000
142	A	545	GLU	-1	-0.874	-0.914	30.858	0.176	0.176	0.000	0.000	0.000	0.000
143	A	546	LEU	0	-0.041	-0.012	25.586	0.000	0.000	0.000	0.000	0.000	0.000
144	A	547	THR	0	-0.010	-0.009	23.305	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	548	PRO	0	-0.016	0.003	20.277	0.020	0.020	0.000	0.000	0.000	0.000
146	A	549	LEU	0	-0.012	-0.016	18.046	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	550	LEU	0	-0.013	-0.008	12.150	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	551	PRO	0	-0.001	0.017	15.913	0.044	0.044	0.000	0.000	0.000	0.000
149	A	552	SER	0	0.023	-0.002	15.444	0.032	0.032	0.000	0.000	0.000	0.000
150	A	553	SER	0	-0.038	-0.008	12.368	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:355:ASN)