FMO DATABASE

FMODB ID: QV7QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1121500.807502
FMO2-HF: Nuclear repulsion	1071002.525302
FMO2-HF: Total energy	-50498.2822
FMO2-MP2: Total energy	-50646.308518

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.
-24.309	-22.584	24.919	-13.763	-12.879	0.137

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 : -0.823 / q_NPA : -0.904

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	0.043	0.034	1.957	-24.322	-23.101	7.139	-3.909	-4.450	0.045
4	A	235	THR	0	-0.037	-0.031	2.197	-15.968	-13.503	0.737	-1.240	-1.962	0.003
5	A	236	VAL	0	-0.035	-0.022	4.603	-6.239	-6.045	-0.001	-0.025	-0.168	0.000
6	A	237	PHE	0	0.057	0.021	6.602	-3.858	-3.858	0.000	0.000	0.000	0.000
7	A	238	ARG	1	0.914	0.963	5.915	-35.786	-35.786	0.000	0.000	0.000	0.000
8	A	239	LEU	0	-0.051	-0.027	8.012	-2.646	-2.646	0.000	0.000	0.000	0.000
9	A	240	VAL	0	-0.014	-0.002	11.244	-2.059	-2.059	0.000	0.000	0.000	0.000
10	A	241	ALA	0	0.055	0.028	12.739	-1.714	-1.714	0.000	0.000	0.000	0.000
11	A	242	ALA	0	-0.002	0.008	13.770	-1.532	-1.532	0.000	0.000	0.000	0.000
12	A	243	GLU	-1	-0.927	-0.975	14.762	15.315	15.315	0.000	0.000	0.000	0.000
13	A	244	ALA	0	0.003	0.005	16.936	-1.149	-1.149	0.000	0.000	0.000	0.000
14	A	245	LEU	0	-0.009	0.023	18.460	-0.912	-0.912	0.000	0.000	0.000	0.000
15	A	246	THR	0	-0.026	-0.014	19.234	-0.961	-0.961	0.000	0.000	0.000	0.000
16	A	247	LEU	0	-0.055	-0.029	19.664	-0.786	-0.786	0.000	0.000	0.000	0.000
17	A	248	THR	0	-0.083	-0.062	22.559	-0.681	-0.681	0.000	0.000	0.000	0.000
18	A	249	GLY	0	-0.036	-0.010	24.167	-0.568	-0.568	0.000	0.000	0.000	0.000
19	A	250	ALA	0	-0.084	-0.037	23.827	-0.461	-0.461	0.000	0.000	0.000	0.000
20	A	251	ASP	-1	-0.814	-0.906	24.655	11.115	11.115	0.000	0.000	0.000	0.000
21	A	252	GLY	0	0.004	0.005	21.819	0.244	0.244	0.000	0.000	0.000	0.000
22	A	253	THR	0	-0.082	-0.042	17.629	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	254	LEU	0	0.013	0.012	16.065	0.279	0.279	0.000	0.000	0.000	0.000
24	A	255	VAL	0	-0.006	-0.010	11.637	-0.561	-0.561	0.000	0.000	0.000	0.000
25	A	256	ALA	0	-0.011	0.005	13.145	0.873	0.873	0.000	0.000	0.000	0.000
26	A	257	VAL	0	-0.002	-0.011	8.551	-0.418	-0.418	0.000	0.000	0.000	0.000
27	A	258	PRO	0	0.011	0.027	11.855	-0.986	-0.986	0.000	0.000	0.000	0.000
28	A	259	ALA	0	0.007	-0.005	11.113	2.070	2.070	0.000	0.000	0.000	0.000
29	A	260	ASP	-1	-0.912	-0.946	10.541	28.790	28.790	0.000	0.000	0.000	0.000
30	A	261	PRO	0	-0.057	-0.029	12.405	1.212	1.212	0.000	0.000	0.000	0.000
31	A	262	ASP	-1	-0.863	-0.948	14.830	17.102	17.102	0.000	0.000	0.000	0.000
32	A	263	ALA	0	-0.104	-0.056	15.131	1.280	1.280	0.000	0.000	0.000	0.000
33	A	264	SER	0	-0.027	-0.002	16.808	-0.876	-0.876	0.000	0.000	0.000	0.000
34	A	265	ALA	0	-0.032	-0.020	18.393	0.588	0.588	0.000	0.000	0.000	0.000
35	A	266	ALA	0	0.038	0.037	17.288	0.069	0.069	0.000	0.000	0.000	0.000
36	A	267	GLU	-1	-0.956	-0.995	19.330	12.938	12.938	0.000	0.000	0.000	0.000
37	A	268	GLU	-1	-0.944	-0.980	18.309	15.634	15.634	0.000	0.000	0.000	0.000
38	A	269	LEU	0	-0.068	-0.043	15.352	0.871	0.871	0.000	0.000	0.000	0.000
39	A	270	VAL	0	0.015	0.011	12.553	-0.977	-0.977	0.000	0.000	0.000	0.000
40	A	271	ILE	0	-0.024	-0.004	12.970	1.331	1.331	0.000	0.000	0.000	0.000
41	A	272	VAL	0	-0.019	0.001	8.619	0.331	0.331	0.000	0.000	0.000	0.000
42	A	273	GLU	-1	-0.785	-0.890	8.572	31.365	31.365	0.000	0.000	0.000	0.000
43	A	274	VAL	0	0.003	0.003	12.245	-1.224	-1.224	0.000	0.000	0.000	0.000
44	A	275	ALA	0	-0.014	-0.005	15.296	0.481	0.481	0.000	0.000	0.000	0.000
45	A	276	GLY	0	0.008	0.000	17.614	-0.565	-0.565	0.000	0.000	0.000	0.000
46	A	277	ALA	0	-0.028	-0.041	21.271	0.080	0.080	0.000	0.000	0.000	0.000
47	A	278	VAL	0	-0.041	-0.006	19.548	-0.428	-0.428	0.000	0.000	0.000	0.000
48	A	279	PRO	0	0.017	0.006	20.339	0.471	0.471	0.000	0.000	0.000	0.000
49	A	280	ALA	0	0.077	0.033	17.713	0.563	0.563	0.000	0.000	0.000	0.000
50	A	281	GLU	-1	-0.944	-0.980	17.680	15.207	15.207	0.000	0.000	0.000	0.000
51	A	282	VAL	0	-0.066	-0.029	18.631	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	283	GLU	-1	-0.963	-0.979	12.172	24.858	24.858	0.000	0.000	0.000	0.000
53	A	284	ALA	0	-0.026	-0.031	13.966	-0.503	-0.503	0.000	0.000	0.000	0.000
54	A	285	SER	0	-0.061	-0.013	14.834	-0.756	-0.756	0.000	0.000	0.000	0.000
55	A	286	ALA	0	0.035	0.025	16.760	1.051	1.051	0.000	0.000	0.000	0.000
56	A	287	ILE	0	-0.015	-0.023	18.185	-1.061	-1.061	0.000	0.000	0.000	0.000
57	A	288	PRO	0	0.055	0.042	19.797	0.488	0.488	0.000	0.000	0.000	0.000
58	A	289	VAL	0	-0.003	0.013	19.753	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	290	GLN	0	-0.015	-0.023	22.201	-0.475	-0.475	0.000	0.000	0.000	0.000
60	A	291	ASP	-1	-0.914	-0.962	26.036	10.817	10.817	0.000	0.000	0.000	0.000
61	A	292	ASN	0	-0.010	-0.015	23.596	0.135	0.135	0.000	0.000	0.000	0.000
62	A	293	ALA	0	0.014	-0.005	25.513	0.241	0.241	0.000	0.000	0.000	0.000
63	A	294	ILE	0	0.043	0.026	19.365	0.104	0.104	0.000	0.000	0.000	0.000
64	A	295	GLY	0	0.070	0.034	20.954	0.571	0.571	0.000	0.000	0.000	0.000
65	A	296	GLN	0	-0.082	-0.057	21.994	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	297	ALA	0	0.026	0.025	21.685	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	298	PHE	0	-0.011	-0.012	15.165	0.018	0.018	0.000	0.000	0.000	0.000
68	A	299	ARG	1	0.847	0.945	19.992	-12.439	-12.439	0.000	0.000	0.000	0.000
69	A	300	ASP	-1	-0.846	-0.929	22.847	12.063	12.063	0.000	0.000	0.000	0.000
70	A	301	ARG	1	0.825	0.920	19.014	-15.791	-15.791	0.000	0.000	0.000	0.000
71	A	302	ALA	0	0.006	-0.002	22.999	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	303	PRO	0	-0.031	-0.012	23.321	0.137	0.137	0.000	0.000	0.000	0.000
73	A	304	ARG	1	0.890	0.951	24.821	-11.545	-11.545	0.000	0.000	0.000	0.000
74	A	305	ARG	1	0.902	0.951	26.265	-9.199	-9.199	0.000	0.000	0.000	0.000
75	A	306	LEU	0	-0.052	-0.025	26.997	-0.290	-0.290	0.000	0.000	0.000	0.000
76	A	307	ASP	-1	-0.879	-0.949	30.293	9.215	9.215	0.000	0.000	0.000	0.000
77	A	308	VAL	0	-0.024	-0.017	31.657	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	309	LEU	0	-0.032	-0.007	24.076	0.111	0.111	0.000	0.000	0.000	0.000
79	A	310	ASP	-1	-0.879	-0.938	28.255	10.174	10.174	0.000	0.000	0.000	0.000
80	A	311	GLY	0	-0.002	0.026	25.837	0.427	0.427	0.000	0.000	0.000	0.000
81	A	312	PRO	0	-0.033	-0.038	20.893	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	313	GLY	0	-0.021	-0.016	23.180	0.342	0.342	0.000	0.000	0.000	0.000
83	A	314	LEU	0	-0.016	-0.020	24.578	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	315	GLY	0	0.053	0.022	27.674	-0.344	-0.344	0.000	0.000	0.000	0.000
85	A	316	GLY	0	-0.047	-0.010	29.750	-0.421	-0.421	0.000	0.000	0.000	0.000
86	A	317	PRO	0	-0.037	-0.013	29.868	0.226	0.226	0.000	0.000	0.000	0.000
87	A	318	ALA	0	-0.006	-0.008	25.070	0.335	0.335	0.000	0.000	0.000	0.000
88	A	319	LEU	0	-0.040	-0.013	23.788	-0.456	-0.456	0.000	0.000	0.000	0.000
89	A	320	VAL	0	-0.001	-0.008	21.866	0.625	0.625	0.000	0.000	0.000	0.000
90	A	321	LEU	0	0.000	-0.011	19.538	-0.614	-0.614	0.000	0.000	0.000	0.000
91	A	322	PRO	0	0.041	0.033	18.200	1.022	1.022	0.000	0.000	0.000	0.000
92	A	323	LEU	0	-0.005	-0.003	12.659	-0.314	-0.314	0.000	0.000	0.000	0.000
93	A	324	ARG	1	0.781	0.869	15.545	-13.278	-13.278	0.000	0.000	0.000	0.000
94	A	325	ALA	0	0.059	0.034	14.585	-0.151	-0.151	0.000	0.000	0.000	0.000
95	A	326	THR	0	-0.028	-0.025	16.733	-1.061	-1.061	0.000	0.000	0.000	0.000
96	A	327	ASP	-1	-0.924	-0.968	17.992	15.300	15.300	0.000	0.000	0.000	0.000
97	A	328	THR	0	-0.005	0.003	14.126	0.100	0.100	0.000	0.000	0.000	0.000
98	A	329	VAL	0	-0.033	-0.014	16.094	-0.363	-0.363	0.000	0.000	0.000	0.000
99	A	330	ALA	0	0.003	0.006	10.781	0.517	0.517	0.000	0.000	0.000	0.000
100	A	331	GLY	0	0.069	0.022	11.442	1.986	1.986	0.000	0.000	0.000	0.000
101	A	332	VAL	0	-0.078	-0.035	13.703	-1.284	-1.284	0.000	0.000	0.000	0.000
102	A	333	LEU	0	0.003	0.021	15.692	0.648	0.648	0.000	0.000	0.000	0.000
103	A	334	VAL	0	-0.031	-0.028	16.886	-1.116	-1.116	0.000	0.000	0.000	0.000
104	A	335	ALA	0	0.019	0.021	19.738	0.423	0.423	0.000	0.000	0.000	0.000
105	A	336	VAL	0	-0.020	-0.024	22.145	-0.573	-0.573	0.000	0.000	0.000	0.000
106	A	337	GLN	0	0.067	0.040	24.715	0.194	0.194	0.000	0.000	0.000	0.000
107	A	338	GLY	0	0.047	0.026	28.148	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	339	SER	0	-0.034	-0.041	30.532	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	340	GLY	0	-0.025	-0.015	33.850	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	341	ALA	0	0.002	0.027	32.104	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	342	ARG	1	0.930	0.952	32.465	-9.490	-9.490	0.000	0.000	0.000	0.000
112	A	343	PRO	0	0.063	0.019	32.818	0.276	0.276	0.000	0.000	0.000	0.000
113	A	344	PHE	0	-0.009	0.025	26.431	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	345	THR	0	0.001	-0.011	31.034	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	346	ALA	0	0.007	0.003	30.956	0.338	0.338	0.000	0.000	0.000	0.000
116	A	347	GLU	-1	-0.809	-0.915	30.908	9.422	9.422	0.000	0.000	0.000	0.000
117	A	348	GLN	0	0.005	0.013	28.028	0.127	0.127	0.000	0.000	0.000	0.000
118	A	349	LEU	0	0.017	0.002	25.859	0.446	0.446	0.000	0.000	0.000	0.000
119	A	350	GLU	-1	-0.963	-0.965	26.112	10.632	10.632	0.000	0.000	0.000	0.000
120	A	351	MET	0	-0.017	-0.011	24.333	0.266	0.266	0.000	0.000	0.000	0.000
121	A	352	MET	0	-0.016	-0.013	20.439	0.455	0.455	0.000	0.000	0.000	0.000
122	A	353	THR	0	-0.011	-0.013	21.403	0.787	0.787	0.000	0.000	0.000	0.000
123	A	354	GLY	0	0.021	0.017	21.743	0.467	0.467	0.000	0.000	0.000	0.000
124	A	355	PHE	0	-0.020	-0.006	15.895	0.584	0.584	0.000	0.000	0.000	0.000
125	A	356	ALA	0	0.014	0.006	17.369	1.066	1.066	0.000	0.000	0.000	0.000
126	A	357	ASP	-1	-0.813	-0.890	16.844	15.698	15.698	0.000	0.000	0.000	0.000
127	A	358	GLN	0	-0.040	-0.026	17.191	1.004	1.004	0.000	0.000	0.000	0.000
128	A	359	ALA	0	0.004	0.005	13.659	1.144	1.144	0.000	0.000	0.000	0.000
129	A	360	ALA	0	0.012	0.013	12.590	2.384	2.384	0.000	0.000	0.000	0.000
130	A	361	VAL	0	0.012	0.003	13.192	1.333	1.333	0.000	0.000	0.000	0.000
131	A	362	ALA	0	-0.014	0.000	10.574	1.064	1.064	0.000	0.000	0.000	0.000
132	A	363	TRP	0	0.042	0.019	6.658	-0.504	-0.504	0.000	0.000	0.000	0.000
133	A	364	GLN	0	0.035	0.023	8.765	2.339	2.339	0.000	0.000	0.000	0.000
134	A	365	LEU	0	-0.009	-0.009	10.666	0.620	0.620	0.000	0.000	0.000	0.000
135	A	366	ALA	0	0.019	0.019	5.466	0.426	0.426	0.000	0.000	0.000	0.000
136	A	367	SER	0	-0.001	-0.015	6.083	5.630	5.630	0.000	0.000	0.000	0.000
137	A	368	SER	0	-0.085	-0.054	7.417	-0.957	-0.957	0.000	0.000	0.000	0.000
138	A	369	GLN	0	-0.014	0.005	7.089	0.887	0.887	0.000	0.000	0.000	0.000
139	A	370	ARG	1	0.865	0.922	1.712	-110.344	-112.499	17.044	-8.589	-6.299	0.089
140	A	371	ARG	1	0.932	0.947	6.768	-28.271	-28.271	0.000	0.000	0.000	0.000
141	A	372	MET	0	-0.076	-0.012	10.042	-2.394	-2.394	0.000	0.000	0.000	0.000
142	A	373	SER	0	-0.026	-0.002	9.097	-0.609	-0.609	0.000	0.000	0.000	0.000

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