FMO DATABASE

FMODB ID: 5JV6Z

Calculation Name: 2QVG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QVG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSR0

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	OptH
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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1196263.758424
FMO2-HF: Nuclear repulsion	1144720.489046
FMO2-HF: Total energy	-51543.269378
FMO2-MP2: Total energy	-51695.590757

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
-135.561	-130.342	12.813	-8.189	-9.842	-0.086

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.946

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	9	ASP	-1	-0.871	-0.922	3.588	-32.953	-30.922	0.007	-0.918	-1.120	0.004
4	A	10	ILE	0	-0.014	-0.022	5.798	2.841	2.841	0.000	0.000	0.000	0.000
5	A	11	LEU	0	0.004	0.020	8.336	-2.207	-2.207	0.000	0.000	0.000	0.000
6	A	12	TYR	0	-0.031	-0.042	9.839	2.562	2.562	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.003	-0.001	13.104	-0.499	-0.499	0.000	0.000	0.000	0.000
8	A	14	GLH	0	-0.030	-0.094	15.250	1.587	1.587	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.912	-0.964	16.776	-15.613	-15.613	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.819	-0.884	19.338	-12.765	-12.765	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.839	-0.949	18.763	-17.605	-17.605	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.033	-0.011	20.449	-0.242	-0.242	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.910	-0.950	20.447	-13.869	-13.869	0.000	0.000	0.000	0.000
14	A	20	ILE	0	-0.022	-0.011	15.124	-0.500	-0.500	0.000	0.000	0.000	0.000
15	A	21	GLN	0	0.015	0.007	16.994	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.113	-0.062	19.044	0.284	0.284	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.007	0.007	15.300	0.195	0.195	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.892	-0.945	13.081	-22.001	-22.001	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.921	0.964	15.539	14.258	14.258	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.054	-0.029	18.579	0.435	0.435	0.000	0.000	0.000	0.000
21	A	27	PHE	0	0.034	0.003	13.468	0.345	0.345	0.000	0.000	0.000	0.000
22	A	28	HIS	0	0.016	0.020	14.972	-0.648	-0.648	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.846	0.917	15.948	13.454	13.454	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.052	-0.001	14.867	0.711	0.711	0.000	0.000	0.000	0.000
25	A	31	SER	0	0.003	-0.014	11.485	0.147	0.147	0.000	0.000	0.000	0.000
26	A	32	SER	0	-0.001	0.014	13.099	-0.734	-0.734	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.044	-0.041	8.868	-1.277	-1.277	0.000	0.000	0.000	0.000
28	A	34	ILE	0	-0.027	0.016	7.658	-1.838	-1.838	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.919	0.953	3.599	39.158	39.670	0.012	-0.134	-0.390	0.000
30	A	36	ILE	0	0.011	0.000	6.978	-1.454	-1.454	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.919	-0.951	4.692	-50.186	-50.044	-0.001	-0.007	-0.134	0.000
32	A	38	ILE	0	0.008	-0.004	7.909	2.538	2.538	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.002	0.008	10.824	-1.223	-1.223	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.868	0.912	12.494	20.429	20.429	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.015	-0.009	15.614	1.369	1.369	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.081	0.028	15.571	-1.200	-1.200	0.000	0.000	0.000	0.000
37	A	43	ASN	0	0.010	-0.002	15.386	-0.873	-0.873	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.008	0.012	11.617	0.705	0.705	0.000	0.000	0.000	0.000
39	A	45	ALA	0	0.023	0.008	11.186	-2.619	-2.619	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.015	0.007	10.525	-2.748	-2.748	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.841	-0.917	10.971	-23.881	-23.881	0.000	0.000	0.000	0.000
42	A	48	MET	0	-0.016	-0.005	6.882	-2.340	-2.340	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.018	-0.001	6.072	-7.084	-7.084	0.000	0.000	0.000	0.000
44	A	50	TYR	0	-0.091	-0.078	8.260	-0.864	-0.864	0.000	0.000	0.000	0.000
45	A	51	GLY	0	-0.085	-0.029	6.865	-0.322	-0.322	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.892	0.954	7.544	24.517	24.517	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.035	-0.032	10.702	-0.271	-0.271	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.910	0.942	10.860	20.430	20.430	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.821	-0.875	7.566	-33.661	-33.661	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.030	-0.021	2.756	2.746	3.291	0.096	-0.190	-0.450	-0.002
51	A	57	LYS	1	0.991	0.996	4.021	29.331	30.159	0.002	-0.442	-0.388	-0.002
52	A	58	ILE	0	-0.085	-0.022	1.828	-52.569	-52.641	12.644	-6.342	-6.230	-0.084
53	A	59	HIS	0	0.007	-0.008	3.018	14.380	15.345	0.053	-0.069	-0.949	-0.002
54	A	60	PRO	0	-0.028	0.002	4.126	-1.339	-1.071	0.000	-0.087	-0.181	0.000
55	A	61	LYS	1	0.956	0.979	4.982	28.128	28.128	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.020	-0.014	7.218	2.682	2.682	0.000	0.000	0.000	0.000
57	A	63	ILE	0	0.041	0.028	9.965	-2.129	-2.129	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.051	-0.013	12.593	1.736	1.736	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.039	0.007	15.343	-0.611	-0.611	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.730	-0.789	18.140	-13.153	-13.153	0.000	0.000	0.000	0.000
61	A	67	ILE	0	-0.015	-0.013	20.731	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.056	-0.024	23.634	0.440	0.440	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.052	0.036	20.664	0.467	0.467	0.000	0.000	0.000	0.000
64	A	70	PRO	0	-0.027	-0.021	24.727	-0.171	-0.171	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.948	0.969	24.933	11.744	11.744	0.000	0.000	0.000	0.000
66	A	72	MET	0	-0.018	0.024	18.438	-0.633	-0.633	0.000	0.000	0.000	0.000
67	A	73	ASN	0	0.043	0.025	22.585	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.069	0.023	20.945	-0.493	-0.493	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.003	-0.002	21.341	-0.319	-0.319	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.959	-0.990	23.011	-12.759	-12.759	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.024	0.015	13.738	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	78	LEU	0	-0.006	-0.017	17.909	-0.524	-0.524	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.906	0.951	19.783	11.860	11.860	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.852	-0.916	17.901	-17.126	-17.126	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.071	-0.031	13.264	-0.514	-0.514	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.780	0.872	15.160	16.870	16.870	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.901	-0.928	19.354	-13.169	-13.169	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.840	-0.891	15.578	-19.799	-19.799	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.001	-0.017	16.642	-0.786	-0.786	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.045	-0.023	12.273	-0.313	-0.313	0.000	0.000	0.000	0.000
81	A	87	PHE	0	-0.046	-0.039	10.294	-2.123	-2.123	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.041	-0.013	13.250	0.534	0.534	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.936	-0.965	11.395	-17.901	-17.901	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.071	-0.007	9.385	-0.562	-0.562	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.831	-0.916	11.524	-14.748	-14.748	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.006	-0.006	13.059	-1.071	-1.071	0.000	0.000	0.000	0.000
87	A	93	PHE	0	-0.014	-0.010	15.166	1.345	1.345	0.000	0.000	0.000	0.000
88	A	94	VAL	0	0.007	0.018	17.773	-0.601	-0.601	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.009	-0.018	19.478	0.514	0.514	0.000	0.000	0.000	0.000
90	A	96	THR	0	0.050	0.017	21.870	0.098	0.098	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.004	0.000	25.562	0.100	0.100	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.040	-0.037	28.563	0.460	0.460	0.000	0.000	0.000	0.000
93	A	99	TYR	0	0.024	0.030	25.750	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.028	-0.024	29.432	0.487	0.487	0.000	0.000	0.000	0.000
95	A	101	SER	0	0.018	-0.013	31.364	-0.217	-0.217	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.964	0.987	31.962	9.718	9.718	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.789	-0.887	27.685	-11.130	-11.130	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.948	0.976	28.266	9.015	9.015	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.042	-0.037	29.164	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	106	ALA	0	-0.046	-0.014	28.324	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	107	PHE	0	0.002	-0.016	23.499	-0.297	-0.297	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.956	-0.954	24.870	-10.827	-10.827	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.016	-0.006	26.373	-0.154	-0.154	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.019	-0.012	22.006	-0.226	-0.226	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.006	0.003	17.943	-0.287	-0.287	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.004	0.017	19.100	-0.828	-0.828	0.000	0.000	0.000	0.000
107	A	113	ARG	1	0.899	0.961	15.620	15.577	15.577	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.000	-0.015	19.382	0.640	0.640	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.008	0.003	20.745	-0.719	-0.719	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.050	-0.040	18.288	0.320	0.320	0.000	0.000	0.000	0.000
111	A	117	ILE	0	0.004	0.001	22.817	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.856	0.955	23.132	13.022	13.022	0.000	0.000	0.000	0.000
113	A	119	PRO	0	0.015	-0.011	24.832	0.424	0.424	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.039	0.019	17.659	0.129	0.129	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.877	-0.940	21.433	-12.252	-12.252	0.000	0.000	0.000	0.000
116	A	122	TYR	0	0.047	-0.003	20.141	-0.310	-0.310	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.023	0.015	20.572	-0.293	-0.293	0.000	0.000	0.000	0.000
118	A	124	GLH	0	-0.019	-0.025	20.386	-0.498	-0.498	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.051	0.024	16.666	-0.463	-0.463	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.006	-0.006	15.973	-0.783	-0.783	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.909	0.972	17.031	13.030	13.030	0.000	0.000	0.000	0.000
122	A	128	LEU	0	-0.002	-0.007	13.929	-0.133	-0.133	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.016	0.011	11.434	-0.937	-0.937	0.000	0.000	0.000	0.000
124	A	130	TRP	0	0.036	0.002	12.518	-0.609	-0.609	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.024	0.008	12.809	0.178	0.178	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.041	0.023	7.781	-0.339	-0.339	0.000	0.000	0.000	0.000
127	A	133	GLN	0	-0.083	-0.036	9.700	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.117	-0.039	11.492	0.265	0.265	0.000	0.000	0.000	0.000
129	A	135	MET	0	-0.012	-0.005	9.380	-0.977	-0.977	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)