FMO DATABASE

FMODB ID: VQL21

Calculation Name: 3F2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L9G5

Base Structure: X-ray

Registration Date: 2023-09-23

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1432679.157445
FMO2-HF: Nuclear repulsion	1375572.994295
FMO2-HF: Total energy	-57106.16315
FMO2-MP2: Total energy	-57276.642801

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:292:ASP)

Summations of interaction energy for fragment #1(A:292:ASP)

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.
-75.551	-80.969	22.841	-9.101	-8.321	0.09

Interaction energy analysis for fragmet #1(A:292:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.903 / q_NPA : -0.950

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	294	LEU	0	-0.031	-0.013	3.801	-6.403	-4.961	-0.002	-0.594	-0.846	0.003
4	A	295	SER	0	-0.005	-0.004	6.159	-1.325	-1.325	0.000	0.000	0.000	0.000
5	A	296	LYS	1	0.849	0.889	8.659	-28.214	-28.214	0.000	0.000	0.000	0.000
6	A	297	THR	0	0.005	0.017	11.802	-1.027	-1.027	0.000	0.000	0.000	0.000
7	A	298	ASP	-1	-0.848	-0.915	14.116	17.430	17.430	0.000	0.000	0.000	0.000
8	A	299	TRP	0	-0.028	-0.001	10.314	-0.859	-0.859	0.000	0.000	0.000	0.000
9	A	300	LYS	1	0.854	0.926	16.394	-16.381	-16.381	0.000	0.000	0.000	0.000
10	A	301	ILE	0	0.015	0.015	19.749	0.433	0.433	0.000	0.000	0.000	0.000
11	A	302	VAL	0	-0.033	-0.010	21.816	-0.512	-0.512	0.000	0.000	0.000	0.000
12	A	303	SER	0	0.030	0.005	24.274	-0.570	-0.570	0.000	0.000	0.000	0.000
13	A	304	PHE	0	-0.003	-0.014	24.613	0.765	0.765	0.000	0.000	0.000	0.000
14	A	305	THR	0	-0.017	0.014	26.464	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	306	THR	0	-0.041	-0.042	27.752	-0.304	-0.304	0.000	0.000	0.000	0.000
16	A	307	GLU	-1	-0.845	-0.904	26.939	12.278	12.278	0.000	0.000	0.000	0.000
17	A	308	GLU	-1	-0.756	-0.854	28.031	9.334	9.334	0.000	0.000	0.000	0.000
18	A	309	ALA	0	0.022	0.008	29.175	0.200	0.200	0.000	0.000	0.000	0.000
19	A	310	SER	0	-0.059	-0.037	31.023	-0.234	-0.234	0.000	0.000	0.000	0.000
20	A	311	GLY	0	-0.019	-0.016	33.228	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	312	GLU	-1	-0.853	-0.930	28.127	11.302	11.302	0.000	0.000	0.000	0.000
22	A	313	GLY	0	0.005	0.011	29.454	0.186	0.186	0.000	0.000	0.000	0.000
23	A	314	SER	0	0.014	-0.014	29.918	0.161	0.161	0.000	0.000	0.000	0.000
24	A	315	ASN	0	-0.078	-0.056	25.837	0.253	0.253	0.000	0.000	0.000	0.000
25	A	316	ASN	0	0.082	0.026	24.060	1.040	1.040	0.000	0.000	0.000	0.000
26	A	317	GLY	0	0.048	0.043	24.690	-0.468	-0.468	0.000	0.000	0.000	0.000
27	A	318	HIS	0	0.012	0.000	25.066	-0.279	-0.279	0.000	0.000	0.000	0.000
28	A	319	ALA	0	0.030	-0.007	22.984	0.678	0.678	0.000	0.000	0.000	0.000
29	A	320	LYS	1	0.840	0.922	21.005	-11.217	-11.217	0.000	0.000	0.000	0.000
30	A	321	HIS	0	0.003	-0.002	19.721	0.427	0.427	0.000	0.000	0.000	0.000
31	A	322	LEU	0	0.011	0.035	16.796	0.479	0.479	0.000	0.000	0.000	0.000
32	A	323	ILE	0	-0.059	-0.050	14.982	1.537	1.537	0.000	0.000	0.000	0.000
33	A	324	ASP	-1	-0.788	-0.887	15.365	16.874	16.874	0.000	0.000	0.000	0.000
34	A	325	GLY	0	-0.047	-0.014	13.218	0.072	0.072	0.000	0.000	0.000	0.000
35	A	326	ASN	0	-0.040	-0.018	14.019	0.557	0.557	0.000	0.000	0.000	0.000
36	A	327	ILE	0	0.051	0.026	12.659	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	328	GLU	-1	-0.808	-0.874	16.474	14.626	14.626	0.000	0.000	0.000	0.000
38	A	329	THR	0	-0.101	-0.029	19.398	-0.686	-0.686	0.000	0.000	0.000	0.000
39	A	330	PHE	0	0.015	0.000	19.357	0.674	0.674	0.000	0.000	0.000	0.000
40	A	331	TRP	0	-0.060	-0.010	20.776	-0.408	-0.408	0.000	0.000	0.000	0.000
41	A	332	HIS	0	-0.050	-0.068	22.719	0.248	0.248	0.000	0.000	0.000	0.000
42	A	333	SER	0	-0.008	-0.019	25.729	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	334	ARG	1	0.925	0.983	28.043	-9.157	-9.157	0.000	0.000	0.000	0.000
44	A	335	TRP	0	-0.020	-0.024	30.687	-0.364	-0.364	0.000	0.000	0.000	0.000
45	A	336	GLN	0	-0.015	-0.003	33.891	-0.373	-0.373	0.000	0.000	0.000	0.000
46	A	337	GLY	0	-0.036	-0.024	36.305	0.030	0.030	0.000	0.000	0.000	0.000
47	A	338	GLY	0	-0.027	-0.005	37.871	-0.167	-0.167	0.000	0.000	0.000	0.000
48	A	339	SER	0	-0.010	-0.003	34.081	0.154	0.154	0.000	0.000	0.000	0.000
49	A	340	ASP	-1	-0.797	-0.873	32.200	9.531	9.531	0.000	0.000	0.000	0.000
50	A	341	PRO	0	-0.023	0.000	33.024	0.228	0.228	0.000	0.000	0.000	0.000
51	A	342	LEU	0	-0.026	0.014	28.313	0.247	0.247	0.000	0.000	0.000	0.000
52	A	343	PRO	0	-0.016	-0.015	27.893	-0.297	-0.297	0.000	0.000	0.000	0.000
53	A	344	TYR	0	-0.041	-0.056	25.714	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	345	GLU	-1	-0.821	-0.922	23.736	13.044	13.044	0.000	0.000	0.000	0.000
55	A	346	ILE	0	0.014	0.006	20.786	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	347	ILE	0	-0.012	0.011	20.736	0.866	0.866	0.000	0.000	0.000	0.000
57	A	348	ILE	0	-0.002	-0.003	15.852	-0.278	-0.278	0.000	0.000	0.000	0.000
58	A	349	ASP	-1	-0.731	-0.836	18.710	15.574	15.574	0.000	0.000	0.000	0.000
59	A	350	MET	0	-0.004	-0.007	13.136	0.887	0.887	0.000	0.000	0.000	0.000
60	A	351	ASN	0	-0.087	-0.047	15.257	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	352	HIS	1	0.824	0.887	12.868	-19.977	-19.977	0.000	0.000	0.000	0.000
62	A	353	ARG	1	0.882	0.928	14.988	-16.679	-16.679	0.000	0.000	0.000	0.000
63	A	354	VAL	0	0.002	-0.007	9.255	0.941	0.941	0.000	0.000	0.000	0.000
64	A	355	LYS	1	0.979	0.997	10.516	-25.554	-25.554	0.000	0.000	0.000	0.000
65	A	356	ILE	0	-0.016	-0.016	9.099	4.141	4.141	0.000	0.000	0.000	0.000
66	A	357	ALA	0	-0.035	-0.018	6.085	-2.058	-2.058	0.000	0.000	0.000	0.000
67	A	358	GLN	0	-0.033	-0.033	5.655	4.744	4.744	0.000	0.000	0.000	0.000
68	A	359	ILE	0	0.009	0.019	7.882	1.832	1.832	0.000	0.000	0.000	0.000
69	A	360	GLU	-1	-0.796	-0.871	6.628	48.457	48.457	0.000	0.000	0.000	0.000
70	A	361	LEU	0	0.008	0.013	10.241	-1.241	-1.241	0.000	0.000	0.000	0.000
71	A	362	LEU	0	0.008	0.017	12.792	0.286	0.286	0.000	0.000	0.000	0.000
72	A	363	PRO	0	0.005	0.004	14.541	-1.072	-1.072	0.000	0.000	0.000	0.000
73	A	364	ARG	1	0.883	0.953	18.242	-12.073	-12.073	0.000	0.000	0.000	0.000
74	A	365	GLY	0	0.042	0.033	20.920	0.045	0.045	0.000	0.000	0.000	0.000
75	A	366	ARG	1	0.797	0.850	18.910	-15.790	-15.790	0.000	0.000	0.000	0.000
76	A	367	GLY	0	-0.006	0.009	24.112	-0.505	-0.505	0.000	0.000	0.000	0.000
77	A	368	SER	0	-0.058	-0.036	24.559	-0.427	-0.427	0.000	0.000	0.000	0.000
78	A	369	ASN	0	-0.007	-0.014	27.112	0.292	0.292	0.000	0.000	0.000	0.000
79	A	370	ASN	0	0.024	-0.018	21.892	-0.295	-0.295	0.000	0.000	0.000	0.000
80	A	371	PRO	0	-0.027	0.003	24.841	0.541	0.541	0.000	0.000	0.000	0.000
81	A	372	ILE	0	-0.010	0.007	21.858	-0.318	-0.318	0.000	0.000	0.000	0.000
82	A	373	LYS	1	0.880	0.933	23.951	-10.577	-10.577	0.000	0.000	0.000	0.000
83	A	374	VAL	0	-0.036	-0.022	22.508	0.459	0.459	0.000	0.000	0.000	0.000
84	A	375	VAL	0	0.026	0.022	17.650	-0.360	-0.360	0.000	0.000	0.000	0.000
85	A	376	ARG	1	0.870	0.926	19.905	-13.399	-13.399	0.000	0.000	0.000	0.000
86	A	377	PHE	0	0.024	0.017	14.927	0.330	0.330	0.000	0.000	0.000	0.000
87	A	378	GLU	-1	-0.869	-0.934	18.237	13.010	13.010	0.000	0.000	0.000	0.000
88	A	379	ALA	0	0.006	0.003	16.651	0.844	0.844	0.000	0.000	0.000	0.000
89	A	380	SER	0	0.049	0.000	18.579	-0.897	-0.897	0.000	0.000	0.000	0.000
90	A	381	GLU	-1	-0.753	-0.874	18.686	17.551	17.551	0.000	0.000	0.000	0.000
91	A	382	ASP	-1	-0.820	-0.891	20.847	12.455	12.455	0.000	0.000	0.000	0.000
92	A	383	GLY	0	0.005	0.013	23.390	-0.305	-0.305	0.000	0.000	0.000	0.000
93	A	384	THR	0	-0.067	-0.029	24.369	-0.429	-0.429	0.000	0.000	0.000	0.000
94	A	385	ASN	0	-0.083	-0.064	26.085	-0.475	-0.475	0.000	0.000	0.000	0.000
95	A	386	TRP	0	-0.023	0.008	19.775	0.987	0.987	0.000	0.000	0.000	0.000
96	A	387	GLU	-1	-0.853	-0.903	19.053	15.852	15.852	0.000	0.000	0.000	0.000
97	A	388	SER	0	-0.013	-0.014	20.784	0.582	0.582	0.000	0.000	0.000	0.000
98	A	389	ILE	0	-0.018	-0.020	14.335	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	390	GLY	0	0.028	0.010	16.783	1.155	1.155	0.000	0.000	0.000	0.000
100	A	391	GLN	0	-0.021	-0.007	18.828	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	392	PHE	0	0.004	0.002	15.603	0.321	0.321	0.000	0.000	0.000	0.000
102	A	393	GLY	0	0.053	0.033	19.168	-0.746	-0.746	0.000	0.000	0.000	0.000
103	A	394	PHE	0	-0.006	0.004	17.910	1.238	1.238	0.000	0.000	0.000	0.000
104	A	395	THR	0	0.034	0.010	19.517	-0.977	-0.977	0.000	0.000	0.000	0.000
105	A	396	ASN	0	0.025	0.034	19.831	1.450	1.450	0.000	0.000	0.000	0.000
106	A	397	GLN	0	-0.052	-0.031	15.390	-1.332	-1.332	0.000	0.000	0.000	0.000
107	A	398	ASP	-1	-0.809	-0.925	18.240	15.386	15.386	0.000	0.000	0.000	0.000
108	A	399	ALA	0	-0.033	-0.002	13.544	0.893	0.893	0.000	0.000	0.000	0.000
109	A	400	ALA	0	0.038	0.011	10.329	-0.815	-0.815	0.000	0.000	0.000	0.000
110	A	401	LEU	0	-0.043	0.000	12.432	0.111	0.111	0.000	0.000	0.000	0.000
111	A	402	LYS	1	0.880	0.922	5.800	-44.691	-44.691	0.000	0.000	0.000	0.000
112	A	403	TYR	0	-0.016	-0.036	10.545	-1.791	-1.791	0.000	0.000	0.000	0.000
113	A	404	TYR	0	0.005	-0.013	8.403	2.096	2.096	0.000	0.000	0.000	0.000
114	A	405	VAL	0	-0.009	0.005	11.184	-2.019	-2.019	0.000	0.000	0.000	0.000
115	A	406	LYS	1	0.871	0.928	13.413	-15.146	-15.146	0.000	0.000	0.000	0.000
116	A	407	SER	0	-0.004	-0.006	12.883	1.108	1.108	0.000	0.000	0.000	0.000
117	A	408	SER	0	0.000	0.002	13.270	-1.476	-1.476	0.000	0.000	0.000	0.000
118	A	409	THR	0	-0.058	-0.033	13.414	2.230	2.230	0.000	0.000	0.000	0.000
119	A	410	ALA	0	0.011	0.019	14.936	-1.213	-1.213	0.000	0.000	0.000	0.000
120	A	411	ARG	1	0.849	0.912	15.144	-13.419	-13.419	0.000	0.000	0.000	0.000
121	A	412	TYR	0	-0.044	-0.017	17.048	0.282	0.282	0.000	0.000	0.000	0.000
122	A	413	ILE	0	0.002	-0.009	13.376	0.426	0.426	0.000	0.000	0.000	0.000
123	A	414	LYS	1	0.816	0.915	17.288	-13.684	-13.684	0.000	0.000	0.000	0.000
124	A	415	LEU	0	0.001	0.016	17.518	0.598	0.598	0.000	0.000	0.000	0.000
125	A	416	VAL	0	0.026	-0.006	19.333	-0.839	-0.839	0.000	0.000	0.000	0.000
126	A	417	ILE	0	0.001	-0.001	22.016	0.471	0.471	0.000	0.000	0.000	0.000
127	A	418	PRO	0	-0.028	-0.018	24.079	-0.515	-0.515	0.000	0.000	0.000	0.000
128	A	419	ASP	-1	-0.759	-0.881	27.039	9.770	9.770	0.000	0.000	0.000	0.000
129	A	420	GLY	0	-0.038	-0.027	30.283	0.170	0.170	0.000	0.000	0.000	0.000
130	A	421	VAL	0	-0.032	-0.023	26.828	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	422	GLY	0	-0.036	-0.008	29.165	0.211	0.211	0.000	0.000	0.000	0.000
132	A	423	ASN	0	0.027	0.024	25.252	0.284	0.284	0.000	0.000	0.000	0.000
133	A	424	GLY	0	0.046	0.013	28.703	-0.417	-0.417	0.000	0.000	0.000	0.000
134	A	425	THR	0	0.016	-0.003	29.565	0.311	0.311	0.000	0.000	0.000	0.000
135	A	426	VAL	0	-0.039	0.017	28.210	0.018	0.018	0.000	0.000	0.000	0.000
136	A	427	ALA	0	0.017	0.002	24.239	0.246	0.246	0.000	0.000	0.000	0.000
137	A	428	ALA	0	0.002	0.005	23.202	-0.215	-0.215	0.000	0.000	0.000	0.000
138	A	429	ILE	0	-0.067	-0.037	16.963	0.411	0.411	0.000	0.000	0.000	0.000
139	A	430	ARG	1	0.800	0.888	16.557	-16.243	-16.243	0.000	0.000	0.000	0.000
140	A	431	GLU	-1	-0.797	-0.882	11.085	27.318	27.318	0.000	0.000	0.000	0.000
141	A	432	LEU	0	0.005	0.013	12.182	0.170	0.170	0.000	0.000	0.000	0.000
142	A	433	ASP	-1	-0.779	-0.866	7.742	33.191	33.191	0.000	0.000	0.000	0.000
143	A	434	VAL	0	0.030	0.003	7.985	-0.584	-0.584	0.000	0.000	0.000	0.000
144	A	435	ARG	1	0.787	0.873	1.720	-101.453	-108.565	22.845	-8.487	-7.246	0.087
145	A	436	GLY	0	0.065	0.013	4.791	-6.921	-6.699	-0.001	-0.015	-0.205	0.000
146	A	437	THR	0	-0.016	0.004	5.119	2.871	2.901	-0.001	-0.005	-0.024	0.000
147	A	438	VAL	0	0.008	0.001	7.573	-2.416	-2.416	0.000	0.000	0.000	0.000
148	A	439	VAL	0	-0.054	-0.022	10.280	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	440	ASN	0	0.012	0.007	13.503	-1.470	-1.470	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:292:ASP)