FMO DATABASE

FMODB ID: JQG99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1795855.29734
FMO2-HF: Nuclear repulsion	1729168.846418
FMO2-HF: Total energy	-66686.450922
FMO2-MP2: Total energy	-66879.742957

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.
-14.816	-10.372	11.735	-7.811	-8.368	-0.062

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 : 0.039 / q_NPA : 0.029

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	-0.865	-0.930	1.945	-9.922	-9.317	6.798	-3.914	-3.489	-0.030
4	A	638	PRO	0	-0.007	-0.017	5.508	-0.093	-0.093	0.000	0.000	0.000	0.000
5	A	639	SER	0	-0.016	-0.020	7.300	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	640	ASP	-1	-0.928	-0.959	9.472	-0.768	-0.768	0.000	0.000	0.000	0.000
7	A	641	LEU	0	-0.119	-0.061	11.639	0.205	0.205	0.000	0.000	0.000	0.000
8	A	642	LEU	0	-0.042	-0.016	12.266	0.122	0.122	0.000	0.000	0.000	0.000
9	A	643	GLU	-1	-0.912	-0.961	14.481	-0.484	-0.484	0.000	0.000	0.000	0.000
10	A	644	ALA	0	0.022	-0.005	16.491	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	645	GLU	-1	-0.925	-0.965	17.490	-0.372	-0.372	0.000	0.000	0.000	0.000
12	A	646	GLN	0	0.027	0.010	17.539	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	647	ILE	0	0.043	0.021	12.590	0.002	0.002	0.000	0.000	0.000	0.000
14	A	648	GLU	-1	-0.939	-0.969	15.854	-0.633	-0.633	0.000	0.000	0.000	0.000
15	A	649	LYS	1	0.841	0.927	18.586	0.401	0.401	0.000	0.000	0.000	0.000
16	A	650	LEU	0	0.041	0.015	14.846	0.038	0.038	0.000	0.000	0.000	0.000
17	A	651	ALA	0	0.025	0.014	15.694	0.020	0.020	0.000	0.000	0.000	0.000
18	A	652	LYS	1	0.875	0.941	16.812	0.463	0.463	0.000	0.000	0.000	0.000
19	A	653	HIS	0	-0.021	-0.011	19.329	0.062	0.062	0.000	0.000	0.000	0.000
20	A	654	LEU	0	-0.012	0.016	13.484	0.027	0.027	0.000	0.000	0.000	0.000
21	A	655	PRO	0	0.009	0.007	16.164	0.051	0.051	0.000	0.000	0.000	0.000
22	A	656	PRO	0	0.044	0.013	18.042	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	657	ARG	1	0.784	0.861	16.839	0.274	0.274	0.000	0.000	0.000	0.000
24	A	658	THR	0	0.004	0.000	13.655	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	659	ILE	0	-0.015	-0.009	14.535	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	660	GLY	0	-0.037	-0.020	15.309	0.052	0.052	0.000	0.000	0.000	0.000
27	A	661	TYR	0	-0.046	0.000	10.572	0.063	0.063	0.000	0.000	0.000	0.000
28	A	662	PRO	0	-0.063	-0.023	7.290	0.020	0.020	0.000	0.000	0.000	0.000
29	A	663	TRP	0	0.020	0.005	7.624	0.070	0.070	0.000	0.000	0.000	0.000
30	A	664	ASN	0	0.006	0.001	2.567	-3.056	-1.802	1.883	-1.544	-1.593	-0.016
31	A	665	LEU	0	-0.052	-0.020	2.384	1.077	2.501	1.090	-0.981	-1.533	0.001
32	A	666	ALA	0	-0.008	-0.004	2.362	-1.057	-0.048	1.966	-1.346	-1.629	-0.017
33	A	667	PHE	0	-0.004	-0.027	4.934	1.021	1.080	-0.001	-0.001	-0.057	0.000
34	A	668	SER	0	0.024	0.011	7.360	-0.468	-0.468	0.000	0.000	0.000	0.000
35	A	669	THR	0	0.046	0.020	8.943	0.199	0.199	0.000	0.000	0.000	0.000
36	A	670	SER	0	-0.018	0.007	10.510	0.155	0.155	0.000	0.000	0.000	0.000
37	A	671	LYS	1	0.819	0.905	3.721	1.370	1.463	-0.001	-0.025	-0.067	0.000
38	A	672	HIS	0	0.006	0.002	5.740	-0.256	-0.256	0.000	0.000	0.000	0.000
39	A	673	GLY	0	-0.007	0.009	11.112	0.045	0.045	0.000	0.000	0.000	0.000
40	A	674	MET	0	0.014	-0.010	14.072	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	675	SER	0	-0.018	0.002	16.843	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	676	ILE	0	0.069	0.041	16.483	0.027	0.027	0.000	0.000	0.000	0.000
43	A	677	LYS	1	0.919	0.959	16.966	-0.162	-0.162	0.000	0.000	0.000	0.000
44	A	678	THR	0	-0.040	-0.027	12.455	0.035	0.035	0.000	0.000	0.000	0.000
45	A	679	LEU	0	0.044	0.049	12.393	0.084	0.084	0.000	0.000	0.000	0.000
46	A	680	TYR	0	-0.024	-0.030	12.853	0.010	0.010	0.000	0.000	0.000	0.000
47	A	681	ARG	1	0.809	0.879	13.746	-0.345	-0.345	0.000	0.000	0.000	0.000
48	A	682	ALA	0	-0.011	-0.001	8.769	0.092	0.092	0.000	0.000	0.000	0.000
49	A	683	MET	0	-0.012	0.011	9.236	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	684	GLN	0	-0.019	0.003	12.078	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	685	ASP	-1	-0.968	-0.985	12.292	0.576	0.576	0.000	0.000	0.000	0.000
52	A	686	GLN	0	-0.052	0.004	8.474	0.004	0.004	0.000	0.000	0.000	0.000
53	A	687	ASP	-1	-0.989	-0.999	11.916	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	688	SER	0	0.041	-0.008	10.844	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	689	PRO	0	-0.064	-0.018	12.860	0.040	0.040	0.000	0.000	0.000	0.000
56	A	690	MET	0	0.010	0.021	9.305	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	691	LEU	0	-0.018	-0.004	10.882	0.133	0.133	0.000	0.000	0.000	0.000
58	A	692	LEU	0	-0.025	-0.006	11.120	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	693	VAL	0	0.003	-0.010	12.181	0.078	0.078	0.000	0.000	0.000	0.000
60	A	694	ILE	0	0.021	0.007	13.927	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	695	LYS	1	0.974	1.006	16.710	0.414	0.414	0.000	0.000	0.000	0.000
62	A	696	ASP	-1	-0.775	-0.903	18.140	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	697	SER	0	0.004	-0.013	21.442	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	698	ASP	-1	-0.989	-0.976	23.611	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	699	GLY	0	-0.079	-0.046	21.598	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	700	GLN	0	-0.060	-0.032	21.735	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	701	ILE	0	0.023	0.011	17.172	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	702	PHE	0	-0.054	-0.023	19.068	0.021	0.021	0.000	0.000	0.000	0.000
69	A	703	GLY	0	0.017	0.007	17.307	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	704	ALA	0	-0.005	0.000	16.751	0.054	0.054	0.000	0.000	0.000	0.000
71	A	705	LEU	0	-0.032	0.011	14.551	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	706	ALA	0	0.036	0.008	15.523	0.075	0.075	0.000	0.000	0.000	0.000
73	A	707	SER	0	0.019	0.006	16.008	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	708	GLU	-1	-0.963	-0.972	16.218	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	709	PRO	0	0.025	0.017	13.002	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	710	PHE	0	0.014	0.007	13.171	0.045	0.045	0.000	0.000	0.000	0.000
77	A	711	LYS	1	0.944	0.966	16.058	0.078	0.078	0.000	0.000	0.000	0.000
78	A	712	VAL	0	-0.022	-0.011	18.856	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	713	SER	0	-0.093	-0.056	22.125	0.007	0.007	0.000	0.000	0.000	0.000
80	A	714	GLU	-1	-0.910	-0.944	24.929	0.002	0.002	0.000	0.000	0.000	0.000
81	A	715	GLY	0	0.012	-0.001	28.167	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	716	PHE	0	-0.030	-0.014	26.380	0.000	0.000	0.000	0.000	0.000	0.000
83	A	717	TYR	0	-0.006	-0.002	19.273	0.009	0.009	0.000	0.000	0.000	0.000
84	A	718	GLY	0	0.076	0.040	22.015	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	719	THR	0	-0.011	-0.015	22.168	0.011	0.011	0.000	0.000	0.000	0.000
86	A	720	GLY	0	0.031	-0.001	23.439	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	721	GLU	-1	-0.844	-0.910	18.495	-0.314	-0.314	0.000	0.000	0.000	0.000
88	A	722	THR	0	-0.030	-0.017	20.082	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	723	PHE	0	-0.053	-0.034	18.438	0.028	0.028	0.000	0.000	0.000	0.000
90	A	724	LEU	0	0.008	0.021	20.262	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	725	PHE	0	-0.006	-0.007	16.135	0.008	0.008	0.000	0.000	0.000	0.000
92	A	726	THR	0	0.045	0.002	21.480	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	727	PHE	0	-0.016	-0.010	18.223	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	728	TYR	0	-0.009	0.039	23.294	0.019	0.019	0.000	0.000	0.000	0.000
95	A	729	PRO	0	-0.047	-0.044	26.448	0.006	0.006	0.000	0.000	0.000	0.000
96	A	730	GLU	-1	-0.916	-0.971	26.975	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	731	PHE	0	-0.099	-0.050	20.196	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	732	GLU	-1	-0.903	-0.948	24.323	-0.203	-0.203	0.000	0.000	0.000	0.000
99	A	733	ALA	0	-0.043	-0.018	22.418	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	734	TYR	0	0.017	0.001	23.926	0.021	0.021	0.000	0.000	0.000	0.000
101	A	735	LYS	1	0.906	0.946	22.293	0.308	0.308	0.000	0.000	0.000	0.000
102	A	736	TRP	0	-0.014	-0.002	25.855	0.014	0.014	0.000	0.000	0.000	0.000
103	A	737	THR	0	0.003	0.001	27.618	0.004	0.004	0.000	0.000	0.000	0.000
104	A	738	GLY	0	-0.021	-0.016	30.805	0.008	0.008	0.000	0.000	0.000	0.000
105	A	739	ASP	-1	-0.929	-0.952	32.658	-0.091	-0.091	0.000	0.000	0.000	0.000
106	A	740	ASN	0	-0.036	-0.016	30.854	0.005	0.005	0.000	0.000	0.000	0.000
107	A	741	LEU	0	0.039	0.012	29.318	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	742	PHE	0	-0.052	-0.009	28.288	0.004	0.004	0.000	0.000	0.000	0.000
109	A	743	PHE	0	0.007	0.003	23.471	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	744	ILE	0	0.042	0.031	19.095	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	745	LYS	1	0.937	0.971	22.979	0.083	0.083	0.000	0.000	0.000	0.000
112	A	746	GLY	0	0.040	0.030	21.646	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	747	ASP	-1	-0.832	-0.905	22.571	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	748	MET	0	-0.045	-0.054	21.314	0.004	0.004	0.000	0.000	0.000	0.000
115	A	749	ASP	-1	-0.912	-0.943	23.591	0.011	0.011	0.000	0.000	0.000	0.000
116	A	750	SER	0	-0.099	-0.064	22.928	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	751	LEU	0	0.000	0.011	17.067	0.012	0.012	0.000	0.000	0.000	0.000
118	A	752	ALA	0	-0.033	-0.017	21.262	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	753	PHE	0	0.034	0.004	17.738	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	754	GLY	0	0.021	0.006	23.759	0.003	0.003	0.000	0.000	0.000	0.000
121	A	755	GLY	0	0.012	-0.004	27.069	0.006	0.006	0.000	0.000	0.000	0.000
122	A	756	GLY	0	-0.016	-0.016	29.733	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	757	SER	0	-0.077	-0.057	33.158	0.009	0.009	0.000	0.000	0.000	0.000
124	A	758	GLY	0	-0.028	-0.002	34.302	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	759	GLU	-1	-0.898	-0.941	31.269	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	760	PHE	0	-0.059	-0.033	26.690	0.001	0.001	0.000	0.000	0.000	0.000
127	A	761	GLY	0	0.015	0.012	26.834	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	762	LEU	0	-0.003	-0.003	19.832	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	763	TRP	0	-0.029	-0.021	23.609	0.009	0.009	0.000	0.000	0.000	0.000
130	A	764	LEU	0	0.031	0.014	17.971	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	765	ASP	-1	-0.710	-0.848	22.121	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	766	GLY	0	0.046	0.012	21.286	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	767	ASP	-1	-0.988	-0.978	21.027	0.021	0.021	0.000	0.000	0.000	0.000
134	A	768	LEU	0	-0.050	-0.031	15.302	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	769	TYR	0	0.008	0.012	19.205	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	770	HIS	1	0.845	0.900	21.935	0.061	0.061	0.000	0.000	0.000	0.000
137	A	771	GLY	0	0.050	0.016	23.707	0.000	0.000	0.000	0.000	0.000	0.000
138	A	772	ARG	1	0.916	0.975	24.549	0.109	0.109	0.000	0.000	0.000	0.000
139	A	773	ASN	0	-0.018	-0.013	25.352	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	774	HIS	0	0.009	-0.001	27.305	0.015	0.015	0.000	0.000	0.000	0.000
141	A	775	SER	0	0.011	0.023	29.267	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	776	CYS	0	-0.037	0.014	28.496	0.007	0.007	0.000	0.000	0.000	0.000
143	A	777	LYS	1	0.993	0.979	31.271	0.086	0.086	0.000	0.000	0.000	0.000
144	A	778	THR	0	-0.047	-0.018	27.321	0.000	0.000	0.000	0.000	0.000	0.000
145	A	779	PHE	0	0.033	-0.011	23.916	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	780	GLY	0	-0.021	0.002	28.199	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	781	ASN	0	0.006	0.012	27.237	0.002	0.002	0.000	0.000	0.000	0.000
148	A	782	PRO	0	0.001	0.007	28.875	0.018	0.018	0.000	0.000	0.000	0.000
149	A	783	MET	0	-0.031	-0.016	28.854	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	784	LEU	0	-0.013	0.002	22.829	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	785	SER	0	0.044	0.031	24.998	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	786	MET	0	0.003	-0.001	26.728	0.012	0.012	0.000	0.000	0.000	0.000
153	A	787	LYS	1	0.907	0.944	29.360	0.136	0.136	0.000	0.000	0.000	0.000
154	A	788	GLU	-1	-0.852	-0.930	29.334	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	789	ASP	-1	-0.934	-0.963	28.742	-0.113	-0.113	0.000	0.000	0.000	0.000
156	A	790	PHE	0	-0.031	-0.016	21.288	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	791	PHE	0	-0.008	-0.014	24.267	0.020	0.020	0.000	0.000	0.000	0.000
158	A	792	VAL	0	-0.029	-0.016	17.589	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	793	GLN	0	-0.073	-0.028	18.787	0.033	0.033	0.000	0.000	0.000	0.000
160	A	794	ASP	-1	-0.918	-0.967	13.617	-0.386	-0.386	0.000	0.000	0.000	0.000
161	A	795	ILE	0	-0.007	-0.015	12.111	0.002	0.002	0.000	0.000	0.000	0.000
162	A	796	GLU	-1	-0.758	-0.860	8.676	-1.568	-1.568	0.000	0.000	0.000	0.000
163	A	797	ILE	0	-0.017	-0.020	8.321	0.187	0.187	0.000	0.000	0.000	0.000
164	A	798	TRP	0	-0.039	-0.012	5.327	-0.563	-0.563	0.000	0.000	0.000	0.000
165	A	799	SER	0	0.036	0.012	6.254	0.305	0.305	0.000	0.000	0.000	0.000
166	A	800	PHE	0	-0.024	-0.030	7.434	-0.495	-0.495	0.000	0.000	0.000	0.000
167	A	801	GLU	-1	-0.845	-0.909	8.732	0.172	0.172	0.000	0.000	0.000	0.000

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