FMO DATABASE

FMODB ID: N1Y4Q

Calculation Name: 4ACV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1094677.663557
FMO2-HF: Nuclear repulsion	1042698.231495
FMO2-HF: Total energy	-51979.432061
FMO2-MP2: Total energy	-52124.98951

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-127.735	-124.515	15.342	-9.969	-8.593	-0.09

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.939 / q_NPA : 0.962

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	4	LEU	0	0.016	0.019	1.732	-44.323	-44.111	15.147	-8.976	-6.384	-0.088
4	A	5	SER	0	0.028	0.015	4.397	1.878	2.081	-0.001	-0.019	-0.183	0.000
5	A	6	PHE	0	0.150	0.053	5.200	5.274	5.326	-0.001	-0.001	-0.050	0.000
6	A	7	MET	0	-0.003	0.011	8.516	2.672	2.672	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.937	0.972	7.874	30.317	30.317	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.021	0.012	8.612	2.452	2.452	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.015	-0.012	11.124	2.086	2.086	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.905	-0.962	13.081	-17.556	-17.556	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.000	0.013	13.243	1.374	1.374	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.011	0.000	15.107	1.375	1.375	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.820	0.912	17.361	15.998	15.998	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.002	-0.006	17.542	0.881	0.881	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.055	0.004	19.233	1.081	1.081	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.013	-0.015	21.012	0.850	0.850	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.033	-0.005	22.809	0.736	0.736	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.884	-0.953	22.501	-13.107	-13.107	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.842	0.931	24.003	12.970	12.970	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.023	-0.025	26.073	0.439	0.439	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.000	0.015	27.586	0.418	0.418	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.068	-0.031	26.331	0.265	0.265	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.884	-0.948	26.025	-12.579	-12.579	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.002	0.006	21.860	0.058	0.058	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.007	0.010	21.925	-0.628	-0.628	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.037	0.002	15.132	0.049	0.049	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.012	-0.001	17.501	-0.891	-0.891	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.003	0.014	19.325	0.743	0.743	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.940	0.955	21.232	12.901	12.901	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.017	-0.017	24.582	0.100	0.100	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.009	0.007	27.006	0.038	0.038	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.009	-0.003	28.375	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.886	-0.937	31.142	-8.792	-8.792	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.021	-0.007	33.277	0.369	0.369	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.006	-0.006	32.464	-0.330	-0.330	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.028	-0.009	27.743	-0.320	-0.320	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.046	0.023	24.745	0.142	0.142	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.078	-0.019	22.445	-0.362	-0.362	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.006	0.005	17.266	0.199	0.199	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.811	-0.884	18.563	-14.860	-14.860	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.010	-0.001	11.801	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.084	-0.039	15.126	0.840	0.840	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.872	-0.916	12.868	-20.360	-20.360	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.003	-0.024	5.175	1.657	1.657	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.894	-0.943	10.880	-24.642	-24.642	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.843	-0.897	5.155	-52.090	-52.077	-0.001	-0.002	-0.009	0.000
47	A	48	GLU	-1	-0.831	-0.905	9.978	-17.349	-17.349	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.875	-0.912	11.458	-19.270	-19.270	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.023	-0.039	12.852	-1.101	-1.101	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.132	-0.085	9.558	0.041	0.041	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.005	-0.002	6.425	-1.765	-1.765	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.013	0.002	5.946	-1.889	-1.889	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.046	0.020	6.411	-2.715	-2.715	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.953	0.975	7.492	19.116	19.116	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.710	-0.815	6.268	-52.331	-52.331	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.767	0.878	10.673	20.450	20.450	0.000	0.000	0.000	0.000
57	A	58	TYR	0	0.006	-0.004	5.799	0.715	0.715	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.810	0.883	12.343	21.653	21.653	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.042	0.009	14.739	-0.808	-0.808	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.020	-0.012	17.152	0.796	0.796	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.015	0.000	20.296	-0.445	-0.445	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.776	0.849	22.483	13.890	13.890	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.042	0.012	25.585	-0.544	-0.544	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.050	-0.050	27.671	0.111	0.111	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.015	-0.018	31.493	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.007	-0.006	34.840	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.894	-0.936	38.441	-8.073	-8.073	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.027	-0.021	37.137	-0.346	-0.346	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.751	-0.860	33.823	-9.326	-9.326	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.002	0.003	33.977	-0.267	-0.267	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.044	0.019	33.974	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.046	0.025	32.409	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.038	-0.032	29.279	-0.450	-0.450	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.910	-0.955	28.931	-10.039	-10.039	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.006	0.024	29.413	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.019	0.007	24.570	-0.473	-0.473	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.816	-0.887	25.180	-12.703	-12.703	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.001	-0.023	25.530	-0.357	-0.357	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.048	-0.030	24.669	-0.296	-0.296	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.011	-0.014	19.891	-0.571	-0.571	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.077	-0.052	21.317	-0.672	-0.672	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.070	-0.019	23.519	0.076	0.076	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.014	0.007	19.890	-0.150	-0.150	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.005	-0.021	13.850	0.339	0.339	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.016	-0.001	15.648	-0.675	-0.675	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.000	-0.003	10.971	-1.052	-1.052	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.024	-0.020	8.704	0.981	0.981	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.771	-0.885	9.783	-21.575	-21.575	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.043	-0.019	6.904	-2.459	-2.459	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.065	-0.063	2.958	-3.802	-2.080	0.073	-0.643	-1.152	-0.002
91	A	92	LYS	1	0.849	0.917	8.590	23.868	23.868	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.020	0.030	12.043	-0.888	-0.888	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.045	-0.033	13.506	1.185	1.185	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.039	-0.028	16.026	1.219	1.219	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.054	0.040	17.669	-1.213	-1.213	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.849	0.926	18.027	17.313	17.313	0.000	0.000	0.000	0.000
97	A	98	HIS	1	0.836	0.906	21.275	11.821	11.821	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.032	-0.025	20.279	0.340	0.340	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.066	0.036	22.209	-0.364	-0.364	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.901	0.948	23.875	12.134	12.134	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.050	0.046	24.461	-0.369	-0.369	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.107	-0.064	28.133	0.126	0.126	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.089	0.046	30.512	-0.168	-0.168	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.023	-0.001	32.223	0.303	0.303	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.935	0.972	34.868	7.932	7.932	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.812	-0.874	31.181	-10.416	-10.416	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.005	-0.009	34.349	0.189	0.189	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.049	-0.036	37.698	0.181	0.181	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.004	0.014	33.685	0.139	0.139	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.038	-0.023	34.816	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.002	0.015	28.219	-0.686	-0.686	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.011	0.008	30.318	0.099	0.099	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.833	0.909	22.487	13.507	13.507	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.025	0.014	24.774	0.383	0.383	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.044	-0.034	21.521	-0.782	-0.782	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.034	0.011	19.157	0.589	0.589	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.758	-0.875	16.391	-18.228	-18.228	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.019	-0.017	13.268	0.813	0.813	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.021	-0.014	13.889	-0.797	-0.797	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.010	-0.005	9.220	1.262	1.262	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.050	-0.013	9.262	-0.551	-0.551	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.749	0.868	2.672	43.395	44.367	0.126	-0.327	-0.771	0.000
123	A	124	GLU	-1	-0.876	-0.941	6.374	-20.655	-20.655	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.033	-0.009	5.199	-2.378	-2.332	-0.001	-0.001	-0.044	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)