FMO DATABASE

FMODB ID: 3JRVL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1797303.313591
FMO2-HF: Nuclear repulsion	1730616.090699
FMO2-HF: Total energy	-66687.222893
FMO2-MP2: Total energy	-66880.630706

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.
-15.61	-7.195	5.91	-6.622	-7.701	-0.047

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 : 0.051 / q_NPA : 0.037

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	-0.817	-0.894	2.469	-6.728	-2.330	0.936	-2.587	-2.747	-0.014
4	A	638	PRO	0	-0.010	-0.016	5.505	-0.149	-0.149	0.000	0.000	0.000	0.000
5	A	639	SER	0	-0.008	-0.023	7.267	-0.212	-0.212	0.000	0.000	0.000	0.000
6	A	640	ASP	-1	-0.935	-0.966	9.417	-0.610	-0.610	0.000	0.000	0.000	0.000
7	A	641	LEU	0	-0.121	-0.061	11.606	0.193	0.193	0.000	0.000	0.000	0.000
8	A	642	LEU	0	-0.016	0.002	12.193	0.110	0.110	0.000	0.000	0.000	0.000
9	A	643	GLU	-1	-0.875	-0.924	14.419	-0.452	-0.452	0.000	0.000	0.000	0.000
10	A	644	ALA	0	0.021	-0.007	16.425	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	645	GLU	-1	-0.837	-0.911	17.426	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	646	GLN	0	0.033	-0.010	17.390	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	647	ILE	0	0.032	0.016	12.317	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	648	GLU	-1	-0.887	-0.943	15.834	-0.579	-0.579	0.000	0.000	0.000	0.000
15	A	649	LYS	1	0.790	0.889	18.684	0.393	0.393	0.000	0.000	0.000	0.000
16	A	650	LEU	0	0.035	0.013	14.901	0.033	0.033	0.000	0.000	0.000	0.000
17	A	651	ALA	0	0.008	0.005	15.776	0.015	0.015	0.000	0.000	0.000	0.000
18	A	652	LYS	1	0.766	0.885	16.891	0.516	0.516	0.000	0.000	0.000	0.000
19	A	653	HIS	0	-0.018	-0.003	19.407	0.057	0.057	0.000	0.000	0.000	0.000
20	A	654	LEU	0	-0.010	0.016	13.479	0.027	0.027	0.000	0.000	0.000	0.000
21	A	655	PRO	0	0.020	0.012	16.209	0.054	0.054	0.000	0.000	0.000	0.000
22	A	656	PRO	0	0.040	0.013	18.066	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	657	ARG	1	0.777	0.854	17.062	0.330	0.330	0.000	0.000	0.000	0.000
24	A	658	THR	0	0.004	-0.006	13.699	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	659	ILE	0	-0.020	-0.011	14.539	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	660	GLY	0	-0.033	-0.019	15.312	0.050	0.050	0.000	0.000	0.000	0.000
27	A	661	TYR	0	-0.043	0.002	10.588	0.077	0.077	0.000	0.000	0.000	0.000
28	A	662	PRO	0	-0.061	-0.022	7.232	0.034	0.034	0.000	0.000	0.000	0.000
29	A	663	TRP	0	0.014	0.001	7.751	0.046	0.046	0.000	0.000	0.000	0.000
30	A	664	ASN	0	-0.012	-0.010	2.551	-4.681	-3.310	1.943	-1.627	-1.687	-0.018
31	A	665	LEU	0	-0.040	-0.011	2.313	1.069	2.460	1.125	-0.993	-1.522	0.002
32	A	666	ALA	0	0.001	0.000	2.368	-1.810	-0.692	1.908	-1.399	-1.628	-0.017
33	A	667	PHE	0	-0.004	-0.028	4.916	1.116	1.176	-0.001	-0.001	-0.057	0.000
34	A	668	SER	0	0.025	0.013	7.371	-0.437	-0.437	0.000	0.000	0.000	0.000
35	A	669	THR	0	0.047	0.022	8.897	0.207	0.207	0.000	0.000	0.000	0.000
36	A	670	SER	0	-0.033	-0.002	10.553	0.159	0.159	0.000	0.000	0.000	0.000
37	A	671	LYS	1	0.791	0.875	3.822	0.333	0.410	-0.001	-0.015	-0.060	0.000
38	A	672	HIS	0	0.002	-0.002	5.637	-0.335	-0.335	0.000	0.000	0.000	0.000
39	A	673	GLY	0	-0.013	0.005	11.120	0.032	0.032	0.000	0.000	0.000	0.000
40	A	674	MET	0	0.014	-0.009	14.047	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	675	SER	0	-0.015	0.003	16.815	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	676	ILE	0	0.060	0.038	16.473	0.021	0.021	0.000	0.000	0.000	0.000
43	A	677	LYS	1	0.925	0.962	16.943	-0.148	-0.148	0.000	0.000	0.000	0.000
44	A	678	THR	0	-0.036	-0.025	12.488	0.026	0.026	0.000	0.000	0.000	0.000
45	A	679	LEU	0	0.047	0.050	12.373	0.071	0.071	0.000	0.000	0.000	0.000
46	A	680	TYR	0	-0.024	-0.035	12.816	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	681	ARG	1	0.835	0.906	13.457	-0.308	-0.308	0.000	0.000	0.000	0.000
48	A	682	ALA	0	-0.014	-0.005	8.739	0.089	0.089	0.000	0.000	0.000	0.000
49	A	683	MET	0	-0.005	0.020	9.279	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	684	GLN	0	-0.042	-0.019	12.018	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	685	ASP	-1	-0.963	-0.980	12.197	0.436	0.436	0.000	0.000	0.000	0.000
52	A	686	GLN	0	-0.059	-0.007	8.207	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	687	ASP	-1	-0.984	-0.994	11.813	-0.152	-0.152	0.000	0.000	0.000	0.000
54	A	688	SER	0	0.034	-0.003	10.772	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	689	PRO	0	-0.066	-0.016	12.824	0.045	0.045	0.000	0.000	0.000	0.000
56	A	690	MET	0	0.011	0.022	9.237	-0.225	-0.225	0.000	0.000	0.000	0.000
57	A	691	LEU	0	-0.024	-0.006	10.920	0.152	0.152	0.000	0.000	0.000	0.000
58	A	692	LEU	0	-0.027	-0.005	11.179	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	693	VAL	0	0.007	-0.008	12.243	0.084	0.084	0.000	0.000	0.000	0.000
60	A	694	ILE	0	0.017	0.004	13.933	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	695	LYS	1	0.962	0.990	16.567	0.381	0.381	0.000	0.000	0.000	0.000
62	A	696	ASP	-1	-0.764	-0.897	18.068	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	697	SER	0	-0.019	-0.020	21.375	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	698	ASP	-1	-0.921	-0.939	23.558	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	699	GLY	0	-0.058	-0.022	21.536	0.002	0.002	0.000	0.000	0.000	0.000
66	A	700	GLN	0	-0.069	-0.037	21.667	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	701	ILE	0	0.018	0.010	16.974	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	702	PHE	0	-0.046	-0.018	19.062	0.021	0.021	0.000	0.000	0.000	0.000
69	A	703	GLY	0	0.014	0.006	17.380	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	704	ALA	0	-0.006	0.000	16.813	0.056	0.056	0.000	0.000	0.000	0.000
71	A	705	LEU	0	-0.035	0.011	14.602	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	706	ALA	0	0.043	0.011	15.477	0.082	0.082	0.000	0.000	0.000	0.000
73	A	707	SER	0	0.027	0.004	16.013	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	708	GLU	-1	-0.868	-0.917	16.185	-0.120	-0.120	0.000	0.000	0.000	0.000
75	A	709	PRO	0	0.044	0.026	12.921	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	710	PHE	0	0.003	0.001	13.117	0.057	0.057	0.000	0.000	0.000	0.000
77	A	711	LYS	1	0.819	0.885	16.017	0.147	0.147	0.000	0.000	0.000	0.000
78	A	712	VAL	0	-0.018	-0.009	18.815	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	713	SER	0	-0.066	-0.051	22.085	0.005	0.005	0.000	0.000	0.000	0.000
80	A	714	GLU	-1	-0.913	-0.943	24.891	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	715	GLY	0	0.006	0.000	28.148	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	716	PHE	0	-0.029	-0.014	26.361	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	717	TYR	0	-0.024	-0.005	19.195	0.006	0.006	0.000	0.000	0.000	0.000
84	A	718	GLY	0	0.074	0.038	21.993	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	719	THR	0	-0.019	-0.022	22.161	0.016	0.016	0.000	0.000	0.000	0.000
86	A	720	GLY	0	0.038	0.009	23.445	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	721	GLU	-1	-0.821	-0.884	18.767	-0.368	-0.368	0.000	0.000	0.000	0.000
88	A	722	THR	0	-0.036	-0.026	20.103	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	723	PHE	0	-0.044	-0.030	18.508	0.031	0.031	0.000	0.000	0.000	0.000
90	A	724	LEU	0	0.015	0.024	20.309	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	725	PHE	0	-0.011	-0.012	16.031	0.010	0.010	0.000	0.000	0.000	0.000
92	A	726	THR	0	0.045	0.002	21.559	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	727	PHE	0	-0.002	-0.003	18.411	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	728	TYR	0	-0.020	0.022	23.282	0.022	0.022	0.000	0.000	0.000	0.000
95	A	729	PRO	0	-0.038	-0.036	26.389	0.005	0.005	0.000	0.000	0.000	0.000
96	A	730	GLU	-1	-0.924	-0.979	26.880	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	731	PHE	0	-0.084	-0.040	20.236	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	732	GLU	-1	-0.856	-0.895	24.410	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	733	ALA	0	-0.049	-0.016	22.496	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	734	TYR	0	-0.036	-0.059	24.001	0.022	0.022	0.000	0.000	0.000	0.000
101	A	735	LYS	1	0.884	0.933	22.231	0.344	0.344	0.000	0.000	0.000	0.000
102	A	736	TRP	0	-0.013	-0.005	25.889	0.016	0.016	0.000	0.000	0.000	0.000
103	A	737	THR	0	0.008	-0.001	27.652	0.004	0.004	0.000	0.000	0.000	0.000
104	A	738	GLY	0	-0.018	-0.013	30.827	0.009	0.009	0.000	0.000	0.000	0.000
105	A	739	ASP	-1	-0.858	-0.882	32.681	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	740	ASN	0	-0.035	-0.024	30.800	0.005	0.005	0.000	0.000	0.000	0.000
107	A	741	LEU	0	0.041	0.014	29.322	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	742	PHE	0	-0.047	-0.004	28.285	0.002	0.002	0.000	0.000	0.000	0.000
109	A	743	PHE	0	0.000	0.001	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	744	ILE	0	0.037	0.027	18.981	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	745	LYS	1	0.879	0.924	22.981	0.097	0.097	0.000	0.000	0.000	0.000
112	A	746	GLY	0	0.052	0.039	21.627	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	747	ASP	-1	-0.798	-0.873	22.555	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	748	MET	0	-0.032	-0.039	21.194	0.001	0.001	0.000	0.000	0.000	0.000
115	A	749	ASP	-1	-0.920	-0.950	23.575	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	750	SER	0	-0.074	-0.052	22.911	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	751	LEU	0	-0.008	0.007	17.072	0.009	0.009	0.000	0.000	0.000	0.000
118	A	752	ALA	0	-0.031	-0.011	21.271	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	753	PHE	0	0.036	-0.002	17.569	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	754	GLY	0	0.022	0.009	23.783	0.005	0.005	0.000	0.000	0.000	0.000
121	A	755	GLY	0	0.013	-0.001	27.096	0.007	0.007	0.000	0.000	0.000	0.000
122	A	756	GLY	0	-0.021	-0.019	29.751	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	757	SER	0	-0.071	-0.050	33.170	0.010	0.010	0.000	0.000	0.000	0.000
124	A	758	GLY	0	-0.025	-0.005	34.330	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	759	GLU	-1	-0.802	-0.883	31.242	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	760	PHE	0	-0.045	-0.023	26.725	0.000	0.000	0.000	0.000	0.000	0.000
127	A	761	GLY	0	0.014	0.013	26.882	0.000	0.000	0.000	0.000	0.000	0.000
128	A	762	LEU	0	-0.013	-0.008	19.943	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	763	TRP	0	-0.017	-0.016	23.641	0.007	0.007	0.000	0.000	0.000	0.000
130	A	764	LEU	0	0.027	0.014	18.086	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	765	ASP	-1	-0.715	-0.852	22.155	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	766	GLY	0	0.041	0.013	21.305	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	767	ASP	-1	-0.984	-0.980	21.030	0.019	0.019	0.000	0.000	0.000	0.000
134	A	768	LEU	0	-0.050	-0.029	15.332	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	769	TYR	0	-0.006	0.003	19.149	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	770	HIS	1	0.860	0.908	21.882	0.065	0.065	0.000	0.000	0.000	0.000
137	A	771	GLY	0	0.049	0.018	23.763	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	772	ARG	1	0.806	0.908	24.600	0.121	0.121	0.000	0.000	0.000	0.000
139	A	773	ASN	0	-0.013	-0.017	25.466	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	774	HIS	0	0.016	0.000	27.364	0.017	0.017	0.000	0.000	0.000	0.000
141	A	775	SER	0	0.026	0.030	29.323	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	776	CYS	0	-0.056	0.001	28.579	0.007	0.007	0.000	0.000	0.000	0.000
143	A	777	LYS	1	0.909	0.911	31.318	0.100	0.100	0.000	0.000	0.000	0.000
144	A	778	THR	0	-0.048	-0.014	27.422	0.000	0.000	0.000	0.000	0.000	0.000
145	A	779	PHE	0	0.032	-0.015	23.969	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	780	GLY	0	-0.021	0.003	28.244	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	781	ASN	0	0.002	0.011	27.325	0.002	0.002	0.000	0.000	0.000	0.000
148	A	782	PRO	0	0.012	0.012	29.035	0.018	0.018	0.000	0.000	0.000	0.000
149	A	783	MET	0	-0.034	-0.012	28.925	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	784	LEU	0	-0.008	0.009	22.911	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	785	SER	0	0.047	0.031	25.011	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	786	MET	0	-0.014	0.002	26.734	0.012	0.012	0.000	0.000	0.000	0.000
153	A	787	LYS	1	0.813	0.886	29.288	0.162	0.162	0.000	0.000	0.000	0.000
154	A	788	GLU	-1	-0.869	-0.934	29.367	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	789	ASP	-1	-0.912	-0.954	28.778	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	790	PHE	0	-0.063	-0.036	21.306	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	791	PHE	0	0.007	-0.003	24.203	0.016	0.016	0.000	0.000	0.000	0.000
158	A	792	VAL	0	-0.025	-0.014	17.470	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	793	GLN	0	-0.073	-0.027	18.269	0.011	0.011	0.000	0.000	0.000	0.000
160	A	794	ASP	-1	-0.893	-0.956	13.618	-0.347	-0.347	0.000	0.000	0.000	0.000
161	A	795	ILE	0	-0.012	-0.018	12.281	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	796	GLU	-1	-0.748	-0.840	8.633	-1.528	-1.528	0.000	0.000	0.000	0.000
163	A	797	ILE	0	-0.025	-0.023	8.387	0.188	0.188	0.000	0.000	0.000	0.000
164	A	798	TRP	0	-0.048	-0.024	5.173	-0.665	-0.665	0.000	0.000	0.000	0.000
165	A	799	SER	0	-0.014	-0.033	6.273	0.345	0.345	0.000	0.000	0.000	0.000
166	A	800	PHE	0	-0.009	-0.025	7.454	-0.511	-0.511	0.000	0.000	0.000	0.000
167	A	801	GLU	-1	-0.799	-0.874	8.633	-0.405	-0.405	0.000	0.000	0.000	0.000

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