FMO DATABASE

FMODB ID: 82YLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1094168.232238
FMO2-HF: Nuclear repulsion	1042189.421068
FMO2-HF: Total energy	-51978.811169
FMO2-MP2: Total energy	-52124.357163

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.
-124.29	-122.063	14.436	-8.723	-7.939	-0.092

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 : 0.904 / q_NPA : 0.936

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	0.021	0.020	1.738	-44.144	-45.300	14.156	-7.472	-5.528	-0.087
4	A	5	SER	0	0.020	0.021	4.330	2.859	3.102	-0.001	-0.029	-0.212	0.000
5	A	6	PHE	0	0.160	0.056	5.039	5.197	5.255	-0.001	-0.002	-0.055	0.000
6	A	7	MET	0	0.011	0.012	8.443	2.613	2.613	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.923	0.972	7.712	32.179	32.179	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.021	0.010	8.564	2.464	2.464	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.023	-0.017	11.027	2.078	2.078	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.910	-0.962	12.912	-17.909	-17.909	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.001	0.004	13.098	1.379	1.379	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.012	0.003	14.906	1.407	1.407	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.917	0.965	17.219	16.282	16.282	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.005	-0.001	17.444	0.946	0.946	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.068	0.001	19.033	1.065	1.065	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.011	-0.016	20.813	0.851	0.851	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.026	-0.007	22.511	0.712	0.712	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.899	-0.962	22.213	-13.232	-13.232	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.846	0.926	23.815	12.952	12.952	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.016	-0.026	25.869	0.453	0.453	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.012	0.013	27.373	0.423	0.423	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.070	-0.035	26.184	0.269	0.269	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.897	-0.945	25.963	-12.430	-12.430	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.015	0.001	21.690	0.064	0.064	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.013	-0.014	21.707	-0.819	-0.819	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.025	-0.001	14.852	0.073	0.073	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.001	0.006	17.350	-0.876	-0.876	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.014	0.020	19.259	0.787	0.787	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.939	0.957	21.187	12.826	12.826	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.020	-0.015	24.521	0.079	0.079	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.057	0.042	26.989	0.090	0.090	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.003	0.001	28.368	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.940	-0.979	31.087	-8.727	-8.727	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.021	-0.008	33.130	0.387	0.387	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.016	-0.009	32.327	-0.338	-0.338	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.018	-0.004	27.717	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.055	0.033	24.657	0.179	0.179	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.081	-0.023	22.348	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.003	0.002	17.155	0.223	0.223	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.880	-0.933	18.448	-15.221	-15.221	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.041	-0.013	11.827	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.055	-0.023	15.175	0.767	0.767	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.869	-0.927	13.081	-19.817	-19.817	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.025	-0.033	5.378	1.653	1.653	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.902	-0.942	11.051	-23.602	-23.602	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.940	-0.963	5.573	-47.547	-47.547	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.848	-0.918	10.344	-16.505	-16.505	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.872	-0.915	11.715	-17.914	-17.914	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.027	-0.049	13.093	-0.973	-0.973	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.034	-0.024	10.136	-0.137	-0.137	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.055	-0.037	6.799	-1.714	-1.714	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.036	-0.002	6.684	-0.744	-0.744	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.011	-0.003	7.227	-2.140	-2.140	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.958	0.976	8.295	18.091	18.091	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.743	-0.834	6.387	-48.492	-48.492	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.784	0.895	10.928	19.616	19.616	0.000	0.000	0.000	0.000
57	A	58	TYR	0	0.011	-0.010	5.909	0.212	0.212	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.841	0.911	12.470	21.142	21.142	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.032	0.011	14.913	-0.805	-0.805	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.019	-0.012	17.183	0.813	0.813	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.020	0.001	20.384	-0.469	-0.469	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.737	0.810	22.542	13.845	13.845	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.036	0.008	25.532	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.051	-0.044	27.511	0.104	0.104	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.012	-0.025	31.408	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.012	-0.003	34.750	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.892	-0.933	38.349	-8.039	-8.039	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.026	-0.017	37.113	-0.388	-0.388	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.748	-0.856	33.857	-9.285	-9.285	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.002	0.003	33.939	-0.269	-0.269	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.043	0.018	33.957	-0.209	-0.209	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.043	0.023	32.343	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.039	-0.029	29.285	-0.448	-0.448	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.901	-0.957	28.914	-9.999	-9.999	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.015	0.016	29.480	-0.243	-0.243	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.027	0.010	24.469	-0.464	-0.464	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.826	-0.891	25.158	-12.517	-12.517	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.001	-0.019	25.550	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.044	-0.027	24.641	-0.292	-0.292	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.008	-0.014	19.923	-0.560	-0.560	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.083	-0.050	21.337	-0.718	-0.718	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.077	-0.021	23.508	0.104	0.104	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.014	0.008	19.907	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.007	-0.019	13.944	0.307	0.307	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.019	0.000	15.284	-0.635	-0.635	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.017	-0.014	10.821	-1.073	-1.073	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.033	-0.024	8.444	1.040	1.040	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.843	-0.925	9.710	-21.431	-21.431	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.001	0.008	6.839	-2.829	-2.829	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.066	-0.064	2.708	-4.322	-2.217	0.260	-0.833	-1.532	-0.006
91	A	92	LYS	1	0.959	0.967	8.340	20.742	20.742	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.013	0.025	11.727	-0.760	-0.760	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.053	-0.034	13.323	1.160	1.160	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.031	-0.029	15.926	1.170	1.170	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.057	0.043	17.797	-1.191	-1.191	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.880	0.954	18.384	16.685	16.685	0.000	0.000	0.000	0.000
97	A	98	HIS	1	0.834	0.901	21.394	11.653	11.653	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.030	-0.023	20.326	0.345	0.345	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.065	0.037	22.327	-0.365	-0.365	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.897	0.942	24.007	12.147	12.147	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.061	0.041	24.633	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.117	-0.070	28.203	0.128	0.128	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.089	0.045	30.554	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.022	0.001	32.281	0.303	0.303	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.938	0.979	34.865	7.904	7.904	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.809	-0.884	31.105	-10.401	-10.401	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.006	-0.018	34.401	0.183	0.183	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.058	-0.043	37.705	0.182	0.182	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.007	0.010	33.627	0.138	0.138	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.032	-0.017	34.858	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.034	0.041	28.124	-0.667	-0.667	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.011	0.007	30.192	0.105	0.105	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.916	0.969	23.620	12.721	12.721	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.035	0.018	24.544	0.406	0.406	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.043	-0.017	21.681	-0.796	-0.796	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.036	0.010	19.213	0.639	0.639	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.804	-0.914	16.603	-17.571	-17.571	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.024	-0.017	13.304	0.809	0.809	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.025	-0.024	14.044	-0.752	-0.752	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.009	-0.002	8.919	1.201	1.201	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.049	-0.014	9.471	-0.370	-0.370	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.867	0.948	3.253	35.575	36.552	0.022	-0.387	-0.612	0.001
123	A	124	GLU	-1	-0.930	-0.962	6.063	-19.648	-19.648	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.039	-0.012	5.485	-1.387	-1.387	0.000	0.000	0.000	0.000

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