FMO DATABASE

FMODB ID: KG7N3

Calculation Name: 2VJW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VJW

Chain ID: A

ChEMBL ID:

UniProt ID: A0R2U9

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1122801.310857
FMO2-HF: Nuclear repulsion	1072302.845668
FMO2-HF: Total energy	-50498.465189
FMO2-MP2: Total energy	-50646.492467

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:232:ASP)

Summations of interaction energy for fragment #1(A:232: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.
-44.571	-50.702	36.281	-15.715	-14.436	0.158

Interaction energy analysis for fragmet #1(A:232:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.803 / q_NPA : -0.888

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	234	ALA	0	0.034	0.028	1.859	-24.443	-24.765	9.568	-4.675	-4.571	0.045
4	A	235	THR	0	-0.045	-0.037	2.573	-14.309	-12.076	0.303	-0.951	-1.586	0.000
5	A	236	VAL	0	-0.037	-0.020	4.808	-5.610	-5.437	-0.001	-0.017	-0.155	0.000
6	A	237	PHE	0	0.053	0.022	6.508	-3.544	-3.544	0.000	0.000	0.000	0.000
7	A	238	ARG	1	0.908	0.959	5.543	-35.615	-35.615	0.000	0.000	0.000	0.000
8	A	239	LEU	0	-0.043	-0.023	8.198	-2.537	-2.537	0.000	0.000	0.000	0.000
9	A	240	VAL	0	-0.010	-0.003	11.251	-2.000	-2.000	0.000	0.000	0.000	0.000
10	A	241	ALA	0	0.049	0.020	12.643	-1.617	-1.617	0.000	0.000	0.000	0.000
11	A	242	ALA	0	-0.009	0.009	13.795	-1.456	-1.456	0.000	0.000	0.000	0.000
12	A	243	GLU	-1	-0.867	-0.928	15.244	14.711	14.711	0.000	0.000	0.000	0.000
13	A	244	ALA	0	-0.006	0.000	16.971	-1.029	-1.029	0.000	0.000	0.000	0.000
14	A	245	LEU	0	-0.015	0.027	18.627	-0.888	-0.888	0.000	0.000	0.000	0.000
15	A	246	THR	0	-0.055	-0.050	18.825	-0.914	-0.914	0.000	0.000	0.000	0.000
16	A	247	LEU	0	-0.048	-0.024	19.903	-0.764	-0.764	0.000	0.000	0.000	0.000
17	A	248	THR	0	-0.075	-0.063	22.628	-0.631	-0.631	0.000	0.000	0.000	0.000
18	A	249	GLY	0	-0.055	-0.017	24.506	-0.544	-0.544	0.000	0.000	0.000	0.000
19	A	250	ALA	0	-0.071	-0.032	23.949	-0.480	-0.480	0.000	0.000	0.000	0.000
20	A	251	ASP	-1	-0.828	-0.910	24.936	10.907	10.907	0.000	0.000	0.000	0.000
21	A	252	GLY	0	-0.011	-0.014	21.931	0.214	0.214	0.000	0.000	0.000	0.000
22	A	253	THR	0	-0.055	-0.034	17.693	-0.404	-0.404	0.000	0.000	0.000	0.000
23	A	254	LEU	0	0.004	0.014	16.249	0.241	0.241	0.000	0.000	0.000	0.000
24	A	255	VAL	0	-0.017	-0.022	11.948	-0.488	-0.488	0.000	0.000	0.000	0.000
25	A	256	ALA	0	0.004	0.023	13.245	1.005	1.005	0.000	0.000	0.000	0.000
26	A	257	VAL	0	-0.005	-0.015	8.630	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	258	PRO	0	0.008	0.017	11.824	-0.972	-0.972	0.000	0.000	0.000	0.000
28	A	259	ALA	0	0.013	-0.004	11.202	2.188	2.188	0.000	0.000	0.000	0.000
29	A	260	ASP	-1	-0.945	-0.966	10.521	28.074	28.074	0.000	0.000	0.000	0.000
30	A	261	PRO	0	-0.020	-0.004	12.166	1.375	1.375	0.000	0.000	0.000	0.000
31	A	262	ASP	-1	-0.862	-0.948	14.567	17.099	17.099	0.000	0.000	0.000	0.000
32	A	263	ALA	0	-0.107	-0.057	15.145	1.252	1.252	0.000	0.000	0.000	0.000
33	A	264	SER	0	-0.026	-0.001	16.990	-0.858	-0.858	0.000	0.000	0.000	0.000
34	A	265	ALA	0	-0.036	-0.025	18.430	0.712	0.712	0.000	0.000	0.000	0.000
35	A	266	ALA	0	0.024	0.024	16.998	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	267	GLU	-1	-0.938	-0.974	19.126	13.081	13.081	0.000	0.000	0.000	0.000
37	A	268	GLU	-1	-0.958	-0.978	18.630	15.330	15.330	0.000	0.000	0.000	0.000
38	A	269	LEU	0	-0.058	-0.033	15.346	0.881	0.881	0.000	0.000	0.000	0.000
39	A	270	VAL	0	0.021	0.006	12.661	-1.001	-1.001	0.000	0.000	0.000	0.000
40	A	271	ILE	0	-0.027	-0.011	13.120	1.333	1.333	0.000	0.000	0.000	0.000
41	A	272	VAL	0	-0.024	-0.007	8.705	0.132	0.132	0.000	0.000	0.000	0.000
42	A	273	GLU	-1	-0.777	-0.885	8.504	30.876	30.876	0.000	0.000	0.000	0.000
43	A	274	VAL	0	0.000	-0.005	12.235	-1.277	-1.277	0.000	0.000	0.000	0.000
44	A	275	ALA	0	-0.022	-0.005	15.264	0.389	0.389	0.000	0.000	0.000	0.000
45	A	276	GLY	0	0.013	0.007	17.645	-0.511	-0.511	0.000	0.000	0.000	0.000
46	A	277	ALA	0	-0.023	-0.032	21.371	0.084	0.084	0.000	0.000	0.000	0.000
47	A	278	VAL	0	-0.035	-0.002	19.756	-0.424	-0.424	0.000	0.000	0.000	0.000
48	A	279	PRO	0	0.005	0.002	20.613	0.407	0.407	0.000	0.000	0.000	0.000
49	A	280	ALA	0	0.067	0.030	17.666	0.539	0.539	0.000	0.000	0.000	0.000
50	A	281	GLU	-1	-0.939	-0.980	17.688	14.951	14.951	0.000	0.000	0.000	0.000
51	A	282	VAL	0	-0.059	-0.026	18.754	-0.207	-0.207	0.000	0.000	0.000	0.000
52	A	283	GLU	-1	-0.941	-0.974	12.246	24.157	24.157	0.000	0.000	0.000	0.000
53	A	284	ALA	0	-0.049	-0.031	13.967	-0.645	-0.645	0.000	0.000	0.000	0.000
54	A	285	SER	0	-0.037	0.000	14.882	-0.701	-0.701	0.000	0.000	0.000	0.000
55	A	286	ALA	0	0.031	0.020	16.839	1.105	1.105	0.000	0.000	0.000	0.000
56	A	287	ILE	0	-0.023	-0.021	18.579	-1.004	-1.004	0.000	0.000	0.000	0.000
57	A	288	PRO	0	0.038	0.026	19.928	0.534	0.534	0.000	0.000	0.000	0.000
58	A	289	VAL	0	-0.001	0.003	19.607	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	290	GLN	0	-0.001	-0.020	22.091	-0.444	-0.444	0.000	0.000	0.000	0.000
60	A	291	ASP	-1	-0.933	-0.976	25.949	10.933	10.933	0.000	0.000	0.000	0.000
61	A	292	ASN	0	-0.005	0.005	23.385	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	293	ALA	0	0.017	-0.009	25.657	0.218	0.218	0.000	0.000	0.000	0.000
63	A	294	ILE	0	0.039	0.023	19.483	0.083	0.083	0.000	0.000	0.000	0.000
64	A	295	GLY	0	0.072	0.031	21.130	0.563	0.563	0.000	0.000	0.000	0.000
65	A	296	GLN	0	-0.077	-0.039	22.156	-0.279	-0.279	0.000	0.000	0.000	0.000
66	A	297	ALA	0	0.029	0.022	21.643	0.021	0.021	0.000	0.000	0.000	0.000
67	A	298	PHE	0	-0.011	-0.015	15.254	0.094	0.094	0.000	0.000	0.000	0.000
68	A	299	ARG	1	0.839	0.938	20.092	-12.402	-12.402	0.000	0.000	0.000	0.000
69	A	300	ASP	-1	-0.839	-0.918	23.136	12.094	12.094	0.000	0.000	0.000	0.000
70	A	301	ARG	1	0.823	0.920	18.907	-15.832	-15.832	0.000	0.000	0.000	0.000
71	A	302	ALA	0	0.008	-0.007	23.045	-0.151	-0.151	0.000	0.000	0.000	0.000
72	A	303	PRO	0	-0.032	-0.017	22.861	0.105	0.105	0.000	0.000	0.000	0.000
73	A	304	ARG	1	0.888	0.946	24.636	-11.556	-11.556	0.000	0.000	0.000	0.000
74	A	305	ARG	1	0.907	0.956	26.428	-9.229	-9.229	0.000	0.000	0.000	0.000
75	A	306	LEU	0	-0.051	-0.025	27.167	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	307	ASP	-1	-0.881	-0.948	30.429	9.258	9.258	0.000	0.000	0.000	0.000
77	A	308	VAL	0	-0.032	-0.025	31.832	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	309	LEU	0	-0.027	-0.003	24.226	0.109	0.109	0.000	0.000	0.000	0.000
79	A	310	ASP	-1	-0.869	-0.937	28.138	10.190	10.190	0.000	0.000	0.000	0.000
80	A	311	GLY	0	0.000	0.018	25.857	0.393	0.393	0.000	0.000	0.000	0.000
81	A	312	PRO	0	-0.026	-0.019	20.992	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	313	GLY	0	-0.009	-0.006	23.081	0.350	0.350	0.000	0.000	0.000	0.000
83	A	314	LEU	0	-0.020	-0.017	24.893	-0.131	-0.131	0.000	0.000	0.000	0.000
84	A	315	GLY	0	0.065	0.029	27.967	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	316	GLY	0	-0.023	0.000	30.009	-0.502	-0.502	0.000	0.000	0.000	0.000
86	A	317	PRO	0	-0.048	-0.012	29.760	0.313	0.313	0.000	0.000	0.000	0.000
87	A	318	ALA	0	0.005	-0.006	25.361	0.326	0.326	0.000	0.000	0.000	0.000
88	A	319	LEU	0	-0.030	-0.016	23.954	-0.454	-0.454	0.000	0.000	0.000	0.000
89	A	320	VAL	0	0.015	0.013	21.834	0.650	0.650	0.000	0.000	0.000	0.000
90	A	321	LEU	0	-0.010	-0.013	19.517	-0.595	-0.595	0.000	0.000	0.000	0.000
91	A	322	PRO	0	0.033	0.020	18.235	1.030	1.030	0.000	0.000	0.000	0.000
92	A	323	LEU	0	0.002	-0.001	12.484	-0.289	-0.289	0.000	0.000	0.000	0.000
93	A	324	ARG	1	0.753	0.838	15.650	-13.029	-13.029	0.000	0.000	0.000	0.000
94	A	325	ALA	0	0.022	0.013	14.259	-0.562	-0.562	0.000	0.000	0.000	0.000
95	A	326	THR	0	-0.007	-0.009	16.404	-1.108	-1.108	0.000	0.000	0.000	0.000
96	A	327	ASP	-1	-0.916	-0.961	17.479	15.659	15.659	0.000	0.000	0.000	0.000
97	A	328	THR	0	-0.010	0.003	13.972	0.044	0.044	0.000	0.000	0.000	0.000
98	A	329	VAL	0	-0.027	-0.017	15.834	-0.605	-0.605	0.000	0.000	0.000	0.000
99	A	330	ALA	0	-0.007	0.004	10.742	0.527	0.527	0.000	0.000	0.000	0.000
100	A	331	GLY	0	0.073	0.027	11.207	2.165	2.165	0.000	0.000	0.000	0.000
101	A	332	VAL	0	-0.089	-0.044	13.739	-1.336	-1.336	0.000	0.000	0.000	0.000
102	A	333	LEU	0	0.012	0.031	15.628	0.451	0.451	0.000	0.000	0.000	0.000
103	A	334	VAL	0	-0.031	-0.027	16.760	-1.071	-1.071	0.000	0.000	0.000	0.000
104	A	335	ALA	0	0.035	0.025	19.644	0.477	0.477	0.000	0.000	0.000	0.000
105	A	336	VAL	0	-0.022	-0.029	22.252	-0.478	-0.478	0.000	0.000	0.000	0.000
106	A	337	GLN	0	0.059	0.036	25.124	0.182	0.182	0.000	0.000	0.000	0.000
107	A	338	GLY	0	0.048	0.026	28.368	0.006	0.006	0.000	0.000	0.000	0.000
108	A	339	SER	0	-0.067	-0.065	30.773	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	340	GLY	0	-0.025	-0.013	34.237	-0.156	-0.156	0.000	0.000	0.000	0.000
110	A	341	ALA	0	-0.014	0.014	32.295	-0.189	-0.189	0.000	0.000	0.000	0.000
111	A	342	ARG	1	0.933	0.958	32.148	-9.532	-9.532	0.000	0.000	0.000	0.000
112	A	343	PRO	0	0.045	0.010	33.043	0.278	0.278	0.000	0.000	0.000	0.000
113	A	344	PHE	0	-0.009	0.028	26.662	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	345	THR	0	-0.055	-0.065	31.175	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	346	ALA	0	-0.013	-0.004	31.184	0.297	0.297	0.000	0.000	0.000	0.000
116	A	347	GLU	-1	-0.753	-0.865	30.798	9.480	9.480	0.000	0.000	0.000	0.000
117	A	348	GLN	0	0.019	0.015	28.401	0.164	0.164	0.000	0.000	0.000	0.000
118	A	349	LEU	0	0.025	0.012	25.728	0.444	0.444	0.000	0.000	0.000	0.000
119	A	350	GLU	-1	-0.979	-0.967	26.086	10.610	10.610	0.000	0.000	0.000	0.000
120	A	351	MET	0	-0.005	-0.006	24.745	0.315	0.315	0.000	0.000	0.000	0.000
121	A	352	MET	0	-0.010	-0.007	20.517	0.468	0.468	0.000	0.000	0.000	0.000
122	A	353	THR	0	-0.014	-0.013	21.476	0.770	0.770	0.000	0.000	0.000	0.000
123	A	354	GLY	0	0.008	0.008	21.554	0.549	0.549	0.000	0.000	0.000	0.000
124	A	355	PHE	0	-0.010	-0.004	16.156	0.595	0.595	0.000	0.000	0.000	0.000
125	A	356	ALA	0	0.033	0.015	17.363	1.120	1.120	0.000	0.000	0.000	0.000
126	A	357	ASP	-1	-0.769	-0.853	16.799	15.704	15.704	0.000	0.000	0.000	0.000
127	A	358	GLN	0	-0.050	-0.032	17.273	1.059	1.059	0.000	0.000	0.000	0.000
128	A	359	ALA	0	0.007	0.008	13.767	1.198	1.198	0.000	0.000	0.000	0.000
129	A	360	ALA	0	0.002	0.010	12.494	2.327	2.327	0.000	0.000	0.000	0.000
130	A	361	VAL	0	0.003	0.002	13.019	1.418	1.418	0.000	0.000	0.000	0.000
131	A	362	ALA	0	-0.001	-0.001	11.316	1.076	1.076	0.000	0.000	0.000	0.000
132	A	363	TRP	0	0.048	0.024	6.432	-0.507	-0.507	0.000	0.000	0.000	0.000
133	A	364	GLN	0	0.018	0.018	8.860	2.507	2.507	0.000	0.000	0.000	0.000
134	A	365	LEU	0	-0.015	0.000	11.209	0.172	0.172	0.000	0.000	0.000	0.000
135	A	366	ALA	0	0.024	0.023	5.794	0.594	0.594	0.000	0.000	0.000	0.000
136	A	367	SER	0	0.015	-0.013	6.507	5.563	5.563	0.000	0.000	0.000	0.000
137	A	368	SER	0	-0.072	-0.042	7.647	-1.650	-1.650	0.000	0.000	0.000	0.000
138	A	369	GLN	0	-0.014	-0.003	7.707	0.721	0.721	0.000	0.000	0.000	0.000
139	A	370	ARG	1	0.849	0.898	1.802	-129.213	-137.428	26.411	-10.072	-8.124	0.113
140	A	371	ARG	1	0.898	0.925	6.739	-28.436	-28.436	0.000	0.000	0.000	0.000
141	A	372	MET	0	-0.052	-0.001	10.211	-2.522	-2.522	0.000	0.000	0.000	0.000
142	A	373	SER	0	-0.050	-0.011	8.736	-0.780	-0.780	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:232:ASP)