FMO DATABASE

FMODB ID: K9923

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1486260.155841
FMO2-HF: Nuclear repulsion	1425413.739399
FMO2-HF: Total energy	-60846.416442
FMO2-MP2: Total energy	-61020.928101

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.
-9.702	-6.422	0.896	-1.302	-2.871	0.008

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 : -0.031 / q_NPA : -0.032

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	-0.003	-0.028	3.353	-3.237	-1.300	0.003	-0.966	-0.974	-0.001
4	A	358	GLU	-1	-0.858	-0.948	5.870	-1.687	-1.687	0.000	0.000	0.000	0.000
5	A	359	ILE	0	-0.011	-0.005	7.632	0.409	0.409	0.000	0.000	0.000	0.000
6	A	360	GLN	0	0.057	0.046	7.176	-0.486	-0.486	0.000	0.000	0.000	0.000
7	A	361	GLU	-1	-0.847	-0.904	4.839	-2.457	-2.295	-0.001	-0.006	-0.155	0.000
8	A	362	ALA	0	-0.054	-0.027	8.496	0.212	0.212	0.000	0.000	0.000	0.000
9	A	363	VAL	0	0.011	0.003	11.999	0.130	0.130	0.000	0.000	0.000	0.000
10	A	364	ILE	0	-0.002	-0.006	7.646	0.125	0.125	0.000	0.000	0.000	0.000
11	A	365	ARG	1	0.928	0.966	9.776	0.970	0.970	0.000	0.000	0.000	0.000
12	A	366	GLU	-1	-0.904	-0.931	12.535	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	367	ALA	0	-0.008	-0.014	14.338	0.035	0.035	0.000	0.000	0.000	0.000
14	A	368	VAL	0	0.007	-0.012	12.280	0.034	0.034	0.000	0.000	0.000	0.000
15	A	369	GLY	0	-0.011	0.004	15.425	0.003	0.003	0.000	0.000	0.000	0.000
16	A	370	LYS	1	0.787	0.899	17.878	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	371	LEU	0	-0.037	0.000	16.964	0.023	0.023	0.000	0.000	0.000	0.000
18	A	372	ASP	-1	-0.772	-0.850	20.638	0.068	0.068	0.000	0.000	0.000	0.000
19	A	373	PRO	0	0.017	-0.027	21.917	0.025	0.025	0.000	0.000	0.000	0.000
20	A	374	THR	0	-0.139	-0.081	23.565	0.010	0.010	0.000	0.000	0.000	0.000
21	A	375	ASN	0	-0.044	-0.033	25.845	0.004	0.004	0.000	0.000	0.000	0.000
22	A	376	THR	0	0.018	0.009	25.068	0.007	0.007	0.000	0.000	0.000	0.000
23	A	377	LEU	0	-0.008	-0.004	18.238	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	378	TRP	0	-0.017	-0.022	22.172	0.025	0.025	0.000	0.000	0.000	0.000
25	A	379	LEU	0	-0.040	-0.025	15.063	0.024	0.024	0.000	0.000	0.000	0.000
26	A	380	ASP	-1	-0.848	-0.923	18.484	0.606	0.606	0.000	0.000	0.000	0.000
27	A	381	ILE	0	-0.031	-0.028	14.205	0.103	0.103	0.000	0.000	0.000	0.000
28	A	382	GLU	-1	-0.827	-0.896	16.500	0.728	0.728	0.000	0.000	0.000	0.000
29	A	383	GLY	0	0.025	0.000	15.951	0.157	0.157	0.000	0.000	0.000	0.000
30	A	384	PRO	0	-0.018	-0.015	14.106	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	385	ALA	0	0.084	0.033	13.527	0.209	0.209	0.000	0.000	0.000	0.000
32	A	386	THR	0	-0.023	-0.026	10.521	0.103	0.103	0.000	0.000	0.000	0.000
33	A	387	ASP	-1	-0.934	-0.971	9.192	3.124	3.124	0.000	0.000	0.000	0.000
34	A	388	PRO	0	0.032	0.048	9.507	-0.287	-0.287	0.000	0.000	0.000	0.000
35	A	389	VAL	0	-0.040	-0.024	11.856	0.243	0.243	0.000	0.000	0.000	0.000
36	A	390	GLU	-1	-0.708	-0.854	14.489	0.657	0.657	0.000	0.000	0.000	0.000
37	A	391	MET	0	-0.058	-0.010	11.400	0.204	0.204	0.000	0.000	0.000	0.000
38	A	392	ALA	0	0.026	0.007	15.042	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	393	LEU	0	-0.002	-0.010	14.356	0.015	0.015	0.000	0.000	0.000	0.000
40	A	394	PHE	0	0.030	0.014	18.505	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	395	GLN	0	0.037	0.011	21.858	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	396	PRO	0	0.020	0.025	24.347	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	397	ALA	0	0.003	0.006	27.928	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	398	GLY	0	-0.003	0.003	26.589	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	399	LYS	1	0.798	0.904	27.053	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	400	GLN	0	-0.002	-0.002	22.680	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	401	TYR	0	0.004	-0.010	20.797	0.026	0.026	0.000	0.000	0.000	0.000
48	A	402	ILE	0	-0.022	-0.008	14.162	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	403	HIS	0	-0.048	-0.041	16.885	0.014	0.014	0.000	0.000	0.000	0.000
50	A	404	CYS	0	-0.031	-0.010	12.444	0.010	0.010	0.000	0.000	0.000	0.000
51	A	405	PHE	0	0.100	0.053	14.354	0.135	0.135	0.000	0.000	0.000	0.000
52	A	406	ARG	1	0.709	0.846	11.770	-1.835	-1.835	0.000	0.000	0.000	0.000
53	A	432	ALA	0	0.059	0.023	4.961	-0.826	-0.831	-0.001	-0.005	0.012	0.000
54	A	433	MET	0	0.004	-0.007	5.379	1.895	1.893	-0.001	-0.001	0.005	0.000
55	A	434	PRO	0	0.064	0.032	4.885	-0.037	-0.061	-0.001	-0.007	0.032	0.000
56	A	435	GLY	0	0.010	0.020	2.863	0.017	1.316	0.831	-0.808	-1.322	0.006
57	A	436	VAL	0	0.001	-0.009	3.438	-4.756	-5.002	0.068	0.499	-0.321	0.003
58	A	437	LEU	0	0.062	0.028	6.615	-0.838	-0.838	0.000	0.000	0.000	0.000
59	A	438	SER	0	-0.066	-0.039	4.554	-1.009	-0.964	-0.001	-0.001	-0.043	0.000
60	A	439	TYR	0	-0.052	-0.046	4.716	-0.597	-0.483	-0.001	-0.007	-0.105	0.000
61	A	440	VAL	0	0.041	0.016	6.406	-0.266	-0.266	0.000	0.000	0.000	0.000
62	A	441	ILE	0	-0.026	-0.003	9.626	-0.204	-0.204	0.000	0.000	0.000	0.000
63	A	442	GLY	0	-0.020	-0.017	9.292	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	443	LEU	0	-0.045	-0.018	9.948	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	444	LEU	0	-0.024	0.011	12.426	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	445	PRO	0	0.066	0.036	15.332	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	446	PRO	0	0.006	-0.007	18.604	0.039	0.039	0.000	0.000	0.000	0.000
68	A	447	ASP	-1	-0.892	-0.935	20.146	0.125	0.125	0.000	0.000	0.000	0.000
69	A	448	MET	0	-0.010	0.040	20.057	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	449	VAL	0	-0.007	-0.010	21.680	0.027	0.027	0.000	0.000	0.000	0.000
71	A	450	VAL	0	-0.007	0.000	18.311	0.003	0.003	0.000	0.000	0.000	0.000
72	A	451	THR	0	-0.037	-0.020	21.633	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	452	THR	0	0.034	0.008	20.519	0.043	0.043	0.000	0.000	0.000	0.000
74	A	453	GLN	0	-0.009	-0.014	23.261	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	454	GLY	0	-0.038	-0.022	23.964	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	455	SER	0	-0.059	-0.058	20.966	0.057	0.057	0.000	0.000	0.000	0.000
77	A	456	ASP	-1	-0.887	-0.937	21.181	0.470	0.470	0.000	0.000	0.000	0.000
78	A	457	ASP	-1	-0.876	-0.940	17.439	0.792	0.792	0.000	0.000	0.000	0.000
79	A	458	ILE	0	0.024	0.021	16.337	0.087	0.087	0.000	0.000	0.000	0.000
80	A	459	ARG	1	0.867	0.921	16.617	-0.387	-0.387	0.000	0.000	0.000	0.000
81	A	460	LYS	1	0.809	0.885	17.706	-0.662	-0.662	0.000	0.000	0.000	0.000
82	A	461	LEU	0	-0.012	-0.001	11.354	0.037	0.037	0.000	0.000	0.000	0.000
83	A	462	PHE	0	0.059	0.014	13.034	0.043	0.043	0.000	0.000	0.000	0.000
84	A	463	ASP	-1	-0.799	-0.879	14.526	0.349	0.349	0.000	0.000	0.000	0.000
85	A	464	LEU	0	-0.039	-0.018	13.025	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	465	HIS	1	0.786	0.891	7.366	-1.760	-1.760	0.000	0.000	0.000	0.000
87	A	466	GLY	0	0.005	0.005	11.649	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	467	ARG	1	0.726	0.821	13.122	-0.320	-0.320	0.000	0.000	0.000	0.000
89	A	468	ARG	1	0.863	0.907	15.934	-0.263	-0.263	0.000	0.000	0.000	0.000
90	A	469	ASP	-1	-0.772	-0.843	18.079	0.205	0.205	0.000	0.000	0.000	0.000
91	A	470	LEU	0	-0.001	0.028	15.520	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	471	LYS	1	0.781	0.873	19.903	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	472	LEU	0	-0.030	-0.007	19.462	0.017	0.017	0.000	0.000	0.000	0.000
94	A	473	VAL	0	-0.010	0.003	23.366	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	474	ASP	-1	-0.786	-0.853	24.657	0.452	0.452	0.000	0.000	0.000	0.000
96	A	475	VAL	0	0.002	-0.008	26.996	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	476	ARG	1	0.929	0.955	29.177	-0.308	-0.308	0.000	0.000	0.000	0.000
98	A	477	LEU	0	0.001	0.027	31.196	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	478	THR	0	0.022	0.007	32.371	0.016	0.016	0.000	0.000	0.000	0.000
100	A	479	SER	0	0.070	0.011	32.815	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	480	GLU	-1	-1.007	-1.005	34.216	0.187	0.187	0.000	0.000	0.000	0.000
102	A	481	GLN	0	0.026	0.010	35.852	0.005	0.005	0.000	0.000	0.000	0.000
103	A	482	ALA	0	0.011	0.013	31.399	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	483	ARG	1	0.929	0.964	33.133	-0.232	-0.232	0.000	0.000	0.000	0.000
105	A	484	GLN	0	-0.041	0.004	35.329	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	485	PHE	0	-0.016	-0.023	34.727	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	486	ASP	-1	-0.842	-0.923	32.555	0.278	0.278	0.000	0.000	0.000	0.000
108	A	487	GLN	0	0.040	0.012	33.348	0.010	0.010	0.000	0.000	0.000	0.000
109	A	488	GLN	0	0.042	0.006	35.519	0.006	0.006	0.000	0.000	0.000	0.000
110	A	489	VAL	0	0.012	0.009	29.808	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	490	TRP	0	-0.025	-0.013	26.385	0.002	0.002	0.000	0.000	0.000	0.000
112	A	491	GLU	-1	-1.033	-1.004	31.939	0.158	0.158	0.000	0.000	0.000	0.000
113	A	492	LYS	1	0.790	0.896	32.431	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	493	TYR	0	-0.018	-0.056	28.063	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	494	GLY	0	0.075	0.045	27.891	0.023	0.023	0.000	0.000	0.000	0.000
116	A	495	HIS	0	-0.064	-0.043	27.941	0.027	0.027	0.000	0.000	0.000	0.000
117	A	496	LEU	0	-0.040	-0.014	24.021	0.001	0.001	0.000	0.000	0.000	0.000
118	A	497	CYS	0	-0.085	-0.029	22.005	0.059	0.059	0.000	0.000	0.000	0.000
119	A	498	LYS	1	0.921	0.988	23.853	-0.208	-0.208	0.000	0.000	0.000	0.000
120	A	522	GLU	-1	-0.950	-0.974	32.246	0.254	0.254	0.000	0.000	0.000	0.000
121	A	523	PRO	0	-0.076	-0.040	28.556	0.022	0.022	0.000	0.000	0.000	0.000
122	A	524	HIS	0	-0.024	-0.033	25.474	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	526	ALA	0	0.057	0.031	19.232	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	527	LEU	0	-0.011	-0.010	21.200	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	528	LEU	0	0.028	-0.019	22.495	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	529	ASP	-1	-0.758	-0.850	24.267	0.401	0.401	0.000	0.000	0.000	0.000
127	A	530	CYS	0	-0.049	-0.023	22.727	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	531	ILE	0	-0.024	-0.005	25.488	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	532	MET	0	-0.030	0.015	28.166	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	533	PHE	0	0.023	-0.005	28.054	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	534	GLN	0	-0.043	-0.026	28.561	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	535	SER	0	0.024	-0.001	30.451	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	536	VAL	0	-0.041	-0.017	33.307	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	537	LEU	0	-0.091	-0.037	30.609	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	538	ASP	-1	-0.886	-0.931	33.569	0.171	0.171	0.000	0.000	0.000	0.000
136	A	539	GLY	0	-0.047	-0.010	36.092	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	540	LYS	1	0.757	0.856	37.224	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	541	LEU	0	0.013	0.019	34.587	0.009	0.009	0.000	0.000	0.000	0.000
139	A	542	TYR	0	0.013	-0.013	29.489	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	543	GLU	-1	-0.836	-0.926	33.178	0.145	0.145	0.000	0.000	0.000	0.000
141	A	544	GLU	-1	-0.829	-0.892	31.198	0.109	0.109	0.000	0.000	0.000	0.000
142	A	545	GLU	-1	-0.888	-0.927	31.307	0.150	0.150	0.000	0.000	0.000	0.000
143	A	546	LEU	0	-0.037	0.002	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	547	THR	0	-0.015	-0.010	23.927	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	548	PRO	0	-0.001	0.010	20.666	0.015	0.015	0.000	0.000	0.000	0.000
146	A	549	LEU	0	-0.017	-0.014	18.428	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	550	LEU	0	-0.028	-0.033	12.449	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	551	PRO	0	-0.023	0.015	16.418	0.062	0.062	0.000	0.000	0.000	0.000
149	A	552	SER	0	0.034	0.000	15.713	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	553	SER	0	-0.018	0.005	12.195	-0.096	-0.096	0.000	0.000	0.000	0.000

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