FMO DATABASE

FMODB ID: N984Q

Calculation Name: 3MVN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MVN

Chain ID: A

ChEMBL ID:

UniProt ID: Q7VN73

Base Structure: X-ray

Registration Date: 2023-06-22

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1091331.250851
FMO2-HF: Nuclear repulsion	1043032.656127
FMO2-HF: Total energy	-48298.594723
FMO2-MP2: Total energy	-48441.849667

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:317:ARG)

Summations of interaction energy for fragment #1(A:317:ARG)

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.
-88.199	-84.129	2.515	-3.025	-3.562	-0.02

Interaction energy analysis for fragmet #1(A:317:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.938 / q_NPA : 0.961

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

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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	319	GLU	-1	-0.848	-0.895	3.248	-25.934	-23.970	0.006	-0.813	-1.158	0.004
4	A	320	VAL	0	0.011	-0.004	4.655	2.617	2.725	-0.001	-0.010	-0.097	0.000
5	A	321	LYS	1	0.784	0.886	7.193	24.647	24.647	0.000	0.000	0.000	0.000
6	A	322	GLY	0	0.018	-0.002	10.317	1.309	1.309	0.000	0.000	0.000	0.000
7	A	323	VAL	0	-0.029	-0.014	13.623	-0.656	-0.656	0.000	0.000	0.000	0.000
8	A	324	VAL	0	0.000	0.016	16.372	0.605	0.605	0.000	0.000	0.000	0.000
9	A	325	ASN	0	0.014	0.001	19.637	0.039	0.039	0.000	0.000	0.000	0.000
10	A	326	ASN	0	-0.012	-0.030	19.913	0.011	0.011	0.000	0.000	0.000	0.000
11	A	327	ILE	0	-0.007	0.029	16.784	-0.283	-0.283	0.000	0.000	0.000	0.000
12	A	328	THR	0	-0.013	0.000	11.695	0.107	0.107	0.000	0.000	0.000	0.000
13	A	329	VAL	0	0.000	0.011	11.672	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	330	TYR	0	-0.038	-0.046	7.014	-1.075	-1.075	0.000	0.000	0.000	0.000
15	A	331	ASP	-1	-0.800	-0.894	6.145	-21.213	-21.213	0.000	0.000	0.000	0.000
16	A	332	ASP	-1	-0.824	-0.937	2.367	-57.535	-55.800	2.511	-2.178	-2.069	-0.024
17	A	333	PHE	0	0.026	0.007	4.158	2.838	3.101	-0.001	-0.024	-0.238	0.000
18	A	334	ALA	0	-0.034	0.011	5.758	2.747	2.747	0.000	0.000	0.000	0.000
19	A	335	HIS	1	0.897	0.921	7.611	26.207	26.207	0.000	0.000	0.000	0.000
20	A	336	HIS	0	0.012	0.008	10.874	1.801	1.801	0.000	0.000	0.000	0.000
21	A	337	PRO	0	0.101	0.041	11.703	-1.799	-1.799	0.000	0.000	0.000	0.000
22	A	338	THR	0	0.049	0.035	11.151	-0.301	-0.301	0.000	0.000	0.000	0.000
23	A	339	ALA	0	-0.025	-0.015	7.221	-1.375	-1.375	0.000	0.000	0.000	0.000
24	A	340	ILE	0	-0.005	0.005	8.100	-2.173	-2.173	0.000	0.000	0.000	0.000
25	A	341	THR	0	0.014	-0.009	10.216	0.232	0.232	0.000	0.000	0.000	0.000
26	A	342	ALA	0	-0.030	-0.012	6.896	0.065	0.065	0.000	0.000	0.000	0.000
27	A	343	THR	0	-0.027	-0.017	5.212	-2.177	-2.177	0.000	0.000	0.000	0.000
28	A	344	ILE	0	0.007	0.005	6.734	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	345	ASP	-1	-0.911	-0.945	9.896	-23.481	-23.481	0.000	0.000	0.000	0.000
30	A	346	ALA	0	-0.032	-0.020	5.847	0.412	0.412	0.000	0.000	0.000	0.000
31	A	347	LEU	0	-0.020	-0.017	7.763	0.700	0.700	0.000	0.000	0.000	0.000
32	A	348	ARG	1	0.813	0.879	8.798	18.850	18.850	0.000	0.000	0.000	0.000
33	A	349	ALA	0	-0.041	-0.017	10.396	1.330	1.330	0.000	0.000	0.000	0.000
34	A	350	LYS	1	0.868	0.933	8.646	29.424	29.424	0.000	0.000	0.000	0.000
35	A	351	VAL	0	-0.011	0.006	11.735	1.109	1.109	0.000	0.000	0.000	0.000
36	A	352	GLY	0	-0.003	0.019	14.219	1.260	1.260	0.000	0.000	0.000	0.000
37	A	353	GLN	0	0.004	-0.021	16.802	-0.713	-0.713	0.000	0.000	0.000	0.000
38	A	354	GLN	0	-0.039	0.004	16.857	0.211	0.211	0.000	0.000	0.000	0.000
39	A	355	ARG	1	0.789	0.858	17.001	12.493	12.493	0.000	0.000	0.000	0.000
40	A	356	ILE	0	0.019	0.001	11.914	-0.579	-0.579	0.000	0.000	0.000	0.000
41	A	357	LEU	0	-0.036	-0.018	14.880	0.758	0.758	0.000	0.000	0.000	0.000
42	A	358	ALA	0	0.004	0.004	12.828	-0.995	-0.995	0.000	0.000	0.000	0.000
43	A	359	VAL	0	0.008	-0.005	12.588	1.224	1.224	0.000	0.000	0.000	0.000
44	A	360	LEU	0	0.006	0.002	12.253	-1.334	-1.334	0.000	0.000	0.000	0.000
45	A	361	GLU	-1	-0.752	-0.833	13.188	-15.396	-15.396	0.000	0.000	0.000	0.000
46	A	362	PRO	0	-0.028	-0.013	14.070	-1.105	-1.105	0.000	0.000	0.000	0.000
47	A	363	ARG	1	0.771	0.872	13.873	18.098	18.098	0.000	0.000	0.000	0.000
48	A	373	LYS	1	0.870	0.899	20.955	11.370	11.370	0.000	0.000	0.000	0.000
49	A	374	HIS	0	0.108	0.050	22.329	-0.225	-0.225	0.000	0.000	0.000	0.000
50	A	375	GLU	-1	-0.914	-0.952	18.924	-15.857	-15.857	0.000	0.000	0.000	0.000
51	A	376	LEU	0	-0.044	-0.022	15.801	-0.742	-0.742	0.000	0.000	0.000	0.000
52	A	377	ALA	0	0.063	0.042	17.840	-0.648	-0.648	0.000	0.000	0.000	0.000
53	A	378	THR	0	0.000	-0.006	18.711	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	379	SER	0	-0.119	-0.068	14.094	-0.652	-0.652	0.000	0.000	0.000	0.000
55	A	380	LEU	0	-0.002	-0.021	14.095	-1.108	-1.108	0.000	0.000	0.000	0.000
56	A	381	GLN	0	0.006	0.007	16.334	0.817	0.817	0.000	0.000	0.000	0.000
57	A	382	ASP	-1	-0.837	-0.899	14.977	-17.498	-17.498	0.000	0.000	0.000	0.000
58	A	383	ALA	0	-0.032	0.003	14.924	0.002	0.002	0.000	0.000	0.000	0.000
59	A	384	ASP	-1	-0.776	-0.875	16.513	-14.474	-14.474	0.000	0.000	0.000	0.000
60	A	385	SER	0	-0.055	-0.043	18.256	0.808	0.808	0.000	0.000	0.000	0.000
61	A	386	VAL	0	0.011	0.009	17.155	-1.016	-1.016	0.000	0.000	0.000	0.000
62	A	387	PHE	0	0.002	0.000	17.165	0.939	0.939	0.000	0.000	0.000	0.000
63	A	388	ILE	0	-0.038	-0.023	16.811	-0.958	-0.958	0.000	0.000	0.000	0.000
64	A	389	TYR	0	-0.003	0.004	17.762	0.535	0.535	0.000	0.000	0.000	0.000
65	A	390	GLN	0	0.001	-0.024	19.392	-0.513	-0.513	0.000	0.000	0.000	0.000
66	A	391	PRO	0	-0.002	0.009	19.342	0.458	0.458	0.000	0.000	0.000	0.000
67	A	392	PRO	0	0.037	0.015	22.337	0.281	0.281	0.000	0.000	0.000	0.000
68	A	393	THR	0	-0.041	-0.010	21.623	0.444	0.444	0.000	0.000	0.000	0.000
69	A	394	ILE	0	0.043	0.009	24.769	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	395	GLU	-1	-0.977	-0.998	25.821	-10.429	-10.429	0.000	0.000	0.000	0.000
71	A	396	TRP	0	-0.065	-0.027	19.590	0.011	0.011	0.000	0.000	0.000	0.000
72	A	397	GLN	0	-0.008	-0.016	25.437	0.006	0.006	0.000	0.000	0.000	0.000
73	A	398	VAL	0	0.039	0.014	21.755	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	399	SER	0	0.026	0.014	24.089	-0.271	-0.271	0.000	0.000	0.000	0.000
75	A	400	GLU	-1	-0.795	-0.864	26.710	-10.628	-10.628	0.000	0.000	0.000	0.000
76	A	401	VAL	0	-0.046	-0.027	20.215	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	402	LEU	0	0.025	-0.006	20.803	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	403	ALA	0	-0.005	0.016	24.054	0.100	0.100	0.000	0.000	0.000	0.000
79	A	404	ASN	0	-0.104	-0.050	24.342	0.485	0.485	0.000	0.000	0.000	0.000
80	A	405	LEU	0	-0.061	-0.009	20.030	-0.170	-0.170	0.000	0.000	0.000	0.000
81	A	406	ALA	0	0.025	0.013	24.253	0.326	0.326	0.000	0.000	0.000	0.000
82	A	407	GLN	0	-0.078	-0.036	19.984	0.936	0.936	0.000	0.000	0.000	0.000
83	A	408	PRO	0	-0.037	-0.025	23.270	0.131	0.131	0.000	0.000	0.000	0.000
84	A	409	ALA	0	0.033	0.024	21.892	-0.674	-0.674	0.000	0.000	0.000	0.000
85	A	410	ILE	0	-0.052	-0.023	21.854	0.603	0.603	0.000	0.000	0.000	0.000
86	A	411	SER	0	-0.005	-0.004	21.532	-0.561	-0.561	0.000	0.000	0.000	0.000
87	A	412	ALA	0	-0.004	-0.008	22.328	0.445	0.445	0.000	0.000	0.000	0.000
88	A	413	ASP	-1	-0.900	-0.946	22.686	-10.926	-10.926	0.000	0.000	0.000	0.000
89	A	414	ASP	-1	-0.807	-0.908	24.206	-10.924	-10.924	0.000	0.000	0.000	0.000
90	A	415	VAL	0	-0.016	-0.009	18.865	-0.218	-0.218	0.000	0.000	0.000	0.000
91	A	416	ASP	-1	-0.792	-0.881	21.463	-11.694	-11.694	0.000	0.000	0.000	0.000
92	A	417	GLU	-1	-0.861	-0.919	23.724	-9.904	-9.904	0.000	0.000	0.000	0.000
93	A	418	LEU	0	-0.025	-0.016	17.876	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	419	VAL	0	-0.003	-0.005	19.190	-0.271	-0.271	0.000	0.000	0.000	0.000
95	A	420	MET	0	-0.025	-0.007	21.254	0.174	0.174	0.000	0.000	0.000	0.000
96	A	421	ARG	1	0.811	0.891	22.589	10.585	10.585	0.000	0.000	0.000	0.000
97	A	422	ILE	0	0.005	-0.004	17.105	0.010	0.010	0.000	0.000	0.000	0.000
98	A	423	VAL	0	0.006	-0.004	20.927	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	424	GLN	0	-0.030	-0.001	23.054	0.181	0.181	0.000	0.000	0.000	0.000
100	A	425	GLN	0	-0.010	0.014	22.297	0.093	0.093	0.000	0.000	0.000	0.000
101	A	426	ALA	0	-0.009	0.010	20.082	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	427	LYS	1	0.896	0.946	21.407	11.439	11.439	0.000	0.000	0.000	0.000
103	A	428	PRO	0	0.025	0.008	21.189	-0.531	-0.531	0.000	0.000	0.000	0.000
104	A	429	ASN	0	-0.042	-0.030	19.503	0.181	0.181	0.000	0.000	0.000	0.000
105	A	430	ASP	-1	-0.750	-0.813	17.743	-14.030	-14.030	0.000	0.000	0.000	0.000
106	A	431	HIS	0	0.030	0.012	12.539	-1.422	-1.422	0.000	0.000	0.000	0.000
107	A	432	ILE	0	-0.003	0.005	13.428	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	433	LEU	0	0.012	0.001	6.850	-1.245	-1.245	0.000	0.000	0.000	0.000
109	A	434	ILE	0	-0.019	-0.001	9.380	1.213	1.213	0.000	0.000	0.000	0.000
110	A	435	MET	0	-0.014	-0.003	7.692	-2.622	-2.622	0.000	0.000	0.000	0.000
111	A	436	SER	0	0.052	-0.018	8.623	1.884	1.884	0.000	0.000	0.000	0.000
112	A	437	ASN	0	-0.049	-0.013	9.019	-0.960	-0.960	0.000	0.000	0.000	0.000
113	A	438	GLY	0	0.012	0.004	10.481	0.549	0.549	0.000	0.000	0.000	0.000
114	A	439	ALA	0	0.025	0.002	11.866	-0.614	-0.614	0.000	0.000	0.000	0.000
115	A	440	PHE	0	0.048	0.030	12.768	0.294	0.294	0.000	0.000	0.000	0.000
116	A	441	GLY	0	0.032	0.005	15.488	0.268	0.268	0.000	0.000	0.000	0.000
117	A	442	GLY	0	-0.007	-0.001	15.195	0.585	0.585	0.000	0.000	0.000	0.000
118	A	443	ILE	0	0.031	0.015	14.030	0.309	0.309	0.000	0.000	0.000	0.000
119	A	444	HIS	0	0.013	-0.010	10.457	1.326	1.326	0.000	0.000	0.000	0.000
120	A	445	GLN	0	-0.017	-0.004	13.816	0.588	0.588	0.000	0.000	0.000	0.000
121	A	446	LYS	1	0.804	0.884	16.496	12.570	12.570	0.000	0.000	0.000	0.000
122	A	447	LEU	0	0.026	0.014	15.244	0.563	0.563	0.000	0.000	0.000	0.000
123	A	448	LEU	0	-0.023	-0.004	13.978	0.477	0.477	0.000	0.000	0.000	0.000
124	A	449	THR	0	-0.043	-0.015	18.177	0.613	0.613	0.000	0.000	0.000	0.000
125	A	450	ALA	0	-0.023	-0.015	21.287	0.412	0.412	0.000	0.000	0.000	0.000
126	A	451	LEU	0	-0.050	-0.027	18.268	0.332	0.332	0.000	0.000	0.000	0.000
127	A	452	ALA	0	-0.045	-0.006	22.223	0.273	0.273	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:317:ARG)