FMO DATABASE

FMODB ID: LN439

Calculation Name: 4ACJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACJ

Chain ID: A

ChEMBL ID:

UniProt ID: A9JTH8

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	OptAll
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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1799558.8274
FMO2-HF: Nuclear repulsion	1732871.48684
FMO2-HF: Total energy	-66687.340561
FMO2-MP2: Total energy	-66880.793824

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:635:GLY)

Summations of interaction energy for fragment #1(A:635:GLY)

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.
-16.144	-11.668	11.293	-7.568	-8.199	-0.064

Interaction energy analysis for fragmet #1(A:635:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.027

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	637	GLU	-1	-0.834	-0.892	1.951	-9.396	-9.018	7.168	-3.915	-3.630	-0.036
4	A	638	PRO	0	-0.004	-0.019	5.378	0.040	0.084	-0.001	-0.008	-0.035	0.000
5	A	639	SER	0	-0.010	-0.023	6.752	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	640	ASP	-1	-0.921	-0.960	8.989	-0.644	-0.644	0.000	0.000	0.000	0.000
7	A	641	LEU	0	-0.125	-0.062	10.916	0.212	0.212	0.000	0.000	0.000	0.000
8	A	642	LEU	0	-0.007	0.003	11.885	0.113	0.113	0.000	0.000	0.000	0.000
9	A	643	GLU	-1	-0.857	-0.915	13.917	-0.476	-0.476	0.000	0.000	0.000	0.000
10	A	644	ALA	0	0.005	-0.012	15.851	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	645	GLU	-1	-0.832	-0.906	16.830	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	646	GLN	0	0.032	-0.008	17.010	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	647	ILE	0	0.018	0.007	11.826	0.006	0.006	0.000	0.000	0.000	0.000
14	A	648	GLU	-1	-0.848	-0.919	15.480	-0.504	-0.504	0.000	0.000	0.000	0.000
15	A	649	LYS	1	0.792	0.895	18.457	0.398	0.398	0.000	0.000	0.000	0.000
16	A	650	LEU	0	0.030	0.013	14.761	0.035	0.035	0.000	0.000	0.000	0.000
17	A	651	ALA	0	0.016	0.009	15.650	0.021	0.021	0.000	0.000	0.000	0.000
18	A	652	LYS	1	0.718	0.847	16.854	0.503	0.503	0.000	0.000	0.000	0.000
19	A	653	HIS	0	0.001	0.003	19.329	0.058	0.058	0.000	0.000	0.000	0.000
20	A	654	LEU	0	0.004	0.022	13.575	0.036	0.036	0.000	0.000	0.000	0.000
21	A	655	PRO	0	0.017	0.015	16.673	0.046	0.046	0.000	0.000	0.000	0.000
22	A	656	PRO	0	0.026	0.003	18.366	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	657	ARG	1	0.786	0.864	17.351	0.260	0.260	0.000	0.000	0.000	0.000
24	A	658	THR	0	0.012	0.005	14.025	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	659	ILE	0	-0.034	-0.016	14.635	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	660	GLY	0	-0.020	-0.014	15.803	0.059	0.059	0.000	0.000	0.000	0.000
27	A	661	TYR	0	-0.046	-0.001	10.689	0.060	0.060	0.000	0.000	0.000	0.000
28	A	662	PRO	0	-0.052	-0.020	7.417	0.028	0.028	0.000	0.000	0.000	0.000
29	A	663	TRP	0	0.012	0.004	8.062	0.134	0.134	0.000	0.000	0.000	0.000
30	A	664	ASN	0	-0.009	-0.016	2.480	-3.113	-2.356	1.863	-1.316	-1.304	-0.012
31	A	665	LEU	0	-0.034	-0.012	2.259	0.742	1.876	1.436	-0.986	-1.584	0.003
32	A	666	ALA	0	0.016	0.015	2.511	-1.819	0.023	0.827	-1.220	-1.449	-0.019
33	A	667	PHE	0	-0.013	-0.029	5.060	0.926	0.992	-0.001	0.000	-0.064	0.000
34	A	668	SER	0	0.029	0.009	7.007	-0.493	-0.493	0.000	0.000	0.000	0.000
35	A	669	THR	0	0.024	0.011	8.715	0.204	0.204	0.000	0.000	0.000	0.000
36	A	670	SER	0	-0.035	-0.006	9.695	0.180	0.180	0.000	0.000	0.000	0.000
37	A	671	LYS	1	0.819	0.895	3.300	1.018	1.273	0.001	-0.123	-0.133	0.000
38	A	672	HIS	0	-0.003	0.002	5.217	-0.313	-0.313	0.000	0.000	0.000	0.000
39	A	673	GLY	0	-0.009	0.006	10.809	0.004	0.004	0.000	0.000	0.000	0.000
40	A	674	MET	0	0.004	-0.019	13.579	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	675	SER	0	0.006	0.016	16.251	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	676	ILE	0	0.039	0.024	16.327	0.040	0.040	0.000	0.000	0.000	0.000
43	A	677	LYS	1	0.909	0.953	16.598	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	678	THR	0	-0.037	-0.021	11.947	0.034	0.034	0.000	0.000	0.000	0.000
45	A	679	LEU	0	0.038	0.044	12.056	0.078	0.078	0.000	0.000	0.000	0.000
46	A	680	TYR	0	-0.026	-0.040	12.704	0.003	0.003	0.000	0.000	0.000	0.000
47	A	681	ARG	1	0.845	0.917	13.299	-0.349	-0.349	0.000	0.000	0.000	0.000
48	A	682	ALA	0	-0.015	-0.008	8.632	0.084	0.084	0.000	0.000	0.000	0.000
49	A	683	MET	0	-0.013	0.025	9.598	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	684	GLN	0	-0.015	-0.005	12.301	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	685	ASP	-1	-0.950	-0.977	12.413	0.427	0.427	0.000	0.000	0.000	0.000
52	A	686	GLN	0	-0.073	-0.015	8.348	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	687	ASP	-1	-0.990	-1.005	11.968	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	688	SER	0	0.011	0.002	11.384	-0.086	-0.086	0.000	0.000	0.000	0.000
55	A	689	PRO	0	-0.053	-0.015	13.368	0.045	0.045	0.000	0.000	0.000	0.000
56	A	690	MET	0	0.001	0.014	9.847	-0.184	-0.184	0.000	0.000	0.000	0.000
57	A	691	LEU	0	-0.009	0.000	11.324	0.117	0.117	0.000	0.000	0.000	0.000
58	A	692	LEU	0	-0.026	0.003	11.248	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	693	VAL	0	0.004	-0.007	11.875	0.064	0.064	0.000	0.000	0.000	0.000
60	A	694	ILE	0	0.007	-0.003	13.543	0.002	0.002	0.000	0.000	0.000	0.000
61	A	695	LYS	1	0.907	0.953	16.253	0.376	0.376	0.000	0.000	0.000	0.000
62	A	696	ASP	-1	-0.768	-0.890	17.971	-0.209	-0.209	0.000	0.000	0.000	0.000
63	A	697	SER	0	-0.034	-0.029	21.323	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	698	ASP	-1	-0.886	-0.910	23.719	-0.144	-0.144	0.000	0.000	0.000	0.000
65	A	699	GLY	0	-0.033	-0.007	21.411	0.002	0.002	0.000	0.000	0.000	0.000
66	A	700	GLN	0	-0.069	-0.039	21.438	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	701	ILE	0	0.009	0.005	16.953	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	702	PHE	0	-0.047	-0.022	18.728	0.018	0.018	0.000	0.000	0.000	0.000
69	A	703	GLY	0	0.009	0.004	17.080	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	704	ALA	0	-0.007	-0.005	16.643	0.053	0.053	0.000	0.000	0.000	0.000
71	A	705	LEU	0	-0.024	0.008	14.682	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	706	ALA	0	0.050	0.024	15.803	0.068	0.068	0.000	0.000	0.000	0.000
73	A	707	SER	0	0.015	0.006	16.491	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	708	GLU	-1	-0.837	-0.918	16.569	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	709	PRO	0	0.037	0.018	13.398	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	710	PHE	0	0.007	0.000	13.153	0.038	0.038	0.000	0.000	0.000	0.000
77	A	711	LYS	1	0.807	0.885	16.070	0.117	0.117	0.000	0.000	0.000	0.000
78	A	712	VAL	0	0.005	0.002	18.926	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	713	SER	0	-0.055	-0.051	22.164	0.002	0.002	0.000	0.000	0.000	0.000
80	A	714	GLU	-1	-0.916	-0.948	25.085	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	715	GLY	0	0.000	-0.002	28.455	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	716	PHE	0	-0.026	-0.013	26.382	0.002	0.002	0.000	0.000	0.000	0.000
83	A	717	TYR	0	-0.035	-0.014	19.213	0.005	0.005	0.000	0.000	0.000	0.000
84	A	718	GLY	0	0.067	0.044	21.900	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	719	THR	0	-0.031	-0.030	22.573	0.015	0.015	0.000	0.000	0.000	0.000
86	A	720	GLY	0	0.050	0.012	23.813	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	721	GLU	-1	-0.820	-0.882	19.382	-0.302	-0.302	0.000	0.000	0.000	0.000
88	A	722	THR	0	-0.051	-0.038	20.291	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	723	PHE	0	-0.033	-0.029	18.467	0.021	0.021	0.000	0.000	0.000	0.000
90	A	724	LEU	0	0.001	0.016	20.301	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	725	PHE	0	-0.027	-0.025	15.689	0.008	0.008	0.000	0.000	0.000	0.000
92	A	726	THR	0	0.027	-0.014	21.370	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	727	PHE	0	0.006	0.002	18.170	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	728	TYR	0	-0.028	-0.002	23.087	0.020	0.020	0.000	0.000	0.000	0.000
95	A	729	PRO	0	-0.025	-0.028	26.166	0.005	0.005	0.000	0.000	0.000	0.000
96	A	730	GLU	-1	-0.928	-0.978	26.735	-0.215	-0.215	0.000	0.000	0.000	0.000
97	A	731	PHE	0	-0.082	-0.032	20.158	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	732	GLU	-1	-0.873	-0.899	24.245	-0.194	-0.194	0.000	0.000	0.000	0.000
99	A	733	ALA	0	-0.013	-0.015	22.284	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	734	TYR	0	-0.022	-0.045	23.743	0.012	0.012	0.000	0.000	0.000	0.000
101	A	735	LYS	1	0.872	0.936	21.901	0.328	0.328	0.000	0.000	0.000	0.000
102	A	736	TRP	0	-0.026	-0.011	25.795	0.014	0.014	0.000	0.000	0.000	0.000
103	A	737	THR	0	-0.009	-0.015	27.753	0.003	0.003	0.000	0.000	0.000	0.000
104	A	738	GLY	0	-0.018	-0.008	31.096	0.007	0.007	0.000	0.000	0.000	0.000
105	A	739	ASP	-1	-0.859	-0.889	32.977	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	740	ASN	0	-0.040	-0.022	30.760	0.005	0.005	0.000	0.000	0.000	0.000
107	A	741	LEU	0	0.041	0.014	29.385	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	742	PHE	0	-0.045	-0.007	28.347	0.004	0.004	0.000	0.000	0.000	0.000
109	A	743	PHE	0	-0.005	-0.003	23.726	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	744	ILE	0	0.042	0.026	19.124	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	745	LYS	1	0.830	0.908	23.070	0.062	0.062	0.000	0.000	0.000	0.000
112	A	746	GLY	0	0.056	0.039	21.566	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	747	ASP	-1	-0.798	-0.874	22.573	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	748	MET	0	-0.019	-0.019	21.050	0.004	0.004	0.000	0.000	0.000	0.000
115	A	749	ASP	-1	-0.909	-0.945	23.215	0.020	0.020	0.000	0.000	0.000	0.000
116	A	750	SER	0	-0.069	-0.052	22.758	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	751	LEU	0	-0.005	0.004	16.874	0.011	0.011	0.000	0.000	0.000	0.000
118	A	752	ALA	0	-0.034	-0.010	21.061	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	753	PHE	0	0.050	0.006	17.517	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	754	GLY	0	0.039	0.007	23.764	0.004	0.004	0.000	0.000	0.000	0.000
121	A	755	GLY	0	0.031	0.016	27.013	0.004	0.004	0.000	0.000	0.000	0.000
122	A	756	GLY	0	-0.023	-0.017	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	757	SER	0	-0.079	-0.062	33.056	0.009	0.009	0.000	0.000	0.000	0.000
124	A	758	GLY	0	-0.017	0.004	34.682	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	759	GLU	-1	-0.772	-0.872	30.320	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	760	PHE	0	-0.057	-0.023	26.493	0.000	0.000	0.000	0.000	0.000	0.000
127	A	761	GLY	0	0.003	-0.002	26.587	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	762	LEU	0	-0.025	-0.016	19.599	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	763	TRP	0	-0.023	-0.014	23.298	0.009	0.009	0.000	0.000	0.000	0.000
130	A	764	LEU	0	0.033	0.017	17.649	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	765	ASP	-1	-0.709	-0.841	21.768	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	766	GLY	0	0.036	0.012	20.752	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	767	ASP	-1	-0.972	-0.978	20.183	0.054	0.054	0.000	0.000	0.000	0.000
134	A	768	LEU	0	-0.035	-0.021	14.825	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	769	TYR	0	-0.009	0.003	18.409	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	770	HIS	1	0.823	0.886	21.126	0.052	0.052	0.000	0.000	0.000	0.000
137	A	771	GLY	0	0.044	0.010	22.973	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	772	ARG	1	0.808	0.904	24.040	0.100	0.100	0.000	0.000	0.000	0.000
139	A	773	ASN	0	0.003	-0.017	25.086	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	774	HIS	0	0.017	0.022	27.031	0.011	0.011	0.000	0.000	0.000	0.000
141	A	775	SER	0	0.025	0.027	29.136	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	776	CYS	0	-0.053	0.012	28.441	0.008	0.008	0.000	0.000	0.000	0.000
143	A	777	LYS	1	0.901	0.904	31.097	0.084	0.084	0.000	0.000	0.000	0.000
144	A	778	THR	0	-0.044	-0.008	27.461	0.000	0.000	0.000	0.000	0.000	0.000
145	A	779	PHE	0	0.038	-0.009	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	780	GLY	0	-0.022	0.002	28.353	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	781	ASN	0	-0.005	0.010	27.275	0.006	0.006	0.000	0.000	0.000	0.000
148	A	782	PRO	0	0.009	0.011	28.722	0.017	0.017	0.000	0.000	0.000	0.000
149	A	783	MET	0	-0.048	-0.016	28.776	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	784	LEU	0	0.001	0.011	22.796	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	785	SER	0	0.036	0.037	24.406	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	786	MET	0	0.000	0.016	26.350	0.013	0.013	0.000	0.000	0.000	0.000
153	A	787	LYS	1	0.769	0.859	28.747	0.154	0.154	0.000	0.000	0.000	0.000
154	A	788	GLU	-1	-0.856	-0.923	28.770	-0.112	-0.112	0.000	0.000	0.000	0.000
155	A	789	ASP	-1	-0.914	-0.963	28.222	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	790	PHE	0	-0.059	-0.030	20.948	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	791	PHE	0	0.005	-0.009	23.852	0.015	0.015	0.000	0.000	0.000	0.000
158	A	792	VAL	0	-0.016	-0.006	17.043	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	793	GLN	0	-0.075	-0.037	18.228	0.010	0.010	0.000	0.000	0.000	0.000
160	A	794	ASP	-1	-0.841	-0.923	13.505	-0.349	-0.349	0.000	0.000	0.000	0.000
161	A	795	ILE	0	-0.005	-0.014	11.887	0.003	0.003	0.000	0.000	0.000	0.000
162	A	796	GLU	-1	-0.755	-0.844	8.303	-1.622	-1.622	0.000	0.000	0.000	0.000
163	A	797	ILE	0	-0.025	-0.019	7.892	0.216	0.216	0.000	0.000	0.000	0.000
164	A	798	TRP	0	-0.058	-0.031	5.394	-0.559	-0.559	0.000	0.000	0.000	0.000
165	A	799	SER	0	-0.013	-0.038	6.860	0.321	0.321	0.000	0.000	0.000	0.000
166	A	800	PHE	0	0.011	-0.016	8.125	-0.407	-0.407	0.000	0.000	0.000	0.000
167	A	801	GLU	-1	-0.816	-0.884	8.821	-0.316	-0.316	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:635:GLY)