FMO DATABASE

FMODB ID: 5317Z

Calculation Name: 4A5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A5U

Chain ID: A

ChEMBL ID:

UniProt ID: P10358

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1365695.247329
FMO2-HF: Nuclear repulsion	1309344.397931
FMO2-HF: Total energy	-56350.849398
FMO2-MP2: Total energy	-56519.031345

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:732:LEU)

Summations of interaction energy for fragment #1(A:732:LEU)

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.
-1.852	1.086	5.177	-1.776	-6.34	0.004

Interaction energy analysis for fragmet #1(A:732:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.015

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	734	ALA	0	0.087	0.043	3.832	-0.649	0.607	-0.007	-0.441	-0.808	0.003
4	A	735	PRO	0	0.014	0.003	5.714	0.315	0.315	0.000	0.000	0.000	0.000
5	A	736	LEU	0	0.029	0.037	4.777	-0.038	0.113	-0.001	-0.006	-0.144	0.000
6	A	737	THR	0	-0.088	-0.056	2.816	-0.693	-0.020	0.682	-0.289	-1.066	0.000
7	A	738	ASN	0	-0.029	-0.014	5.472	0.129	0.129	0.000	0.000	0.000	0.000
8	A	739	ASP	-1	-0.760	-0.840	8.707	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	740	PRO	0	0.025	0.014	10.760	0.016	0.016	0.000	0.000	0.000	0.000
10	A	741	THR	0	-0.043	-0.032	13.724	0.034	0.034	0.000	0.000	0.000	0.000
11	A	742	ALA	0	0.009	0.015	10.054	0.038	0.038	0.000	0.000	0.000	0.000
12	A	743	ILE	0	0.000	-0.006	10.947	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	744	GLY	0	-0.015	-0.002	9.110	0.023	0.023	0.000	0.000	0.000	0.000
14	A	745	PRO	0	0.021	0.014	5.180	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	746	VAL	0	-0.003	-0.010	2.184	-0.994	-1.132	4.262	-0.826	-3.298	0.001
16	A	747	LEU	0	-0.020	-0.011	4.221	-0.344	-0.042	0.000	-0.038	-0.264	0.000
17	A	748	PRO	0	0.054	0.038	6.249	0.077	0.077	0.000	0.000	0.000	0.000
18	A	749	PHE	0	0.014	0.006	8.525	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	750	GLU	-1	-0.933	-0.988	11.292	0.212	0.212	0.000	0.000	0.000	0.000
20	A	751	GLU	-1	-0.925	-0.971	9.687	0.134	0.134	0.000	0.000	0.000	0.000
21	A	752	LEU	0	-0.038	-0.011	9.126	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	753	HIS	1	0.820	0.920	12.855	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	754	PRO	0	0.093	0.068	15.978	0.019	0.019	0.000	0.000	0.000	0.000
24	A	755	ARG	1	0.758	0.860	17.662	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	756	ARG	1	0.929	0.965	19.882	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	757	TYR	0	-0.001	-0.023	16.949	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	758	PRO	0	-0.023	0.001	20.143	0.001	0.001	0.000	0.000	0.000	0.000
28	A	759	GLU	-1	-0.873	-0.926	18.514	0.262	0.262	0.000	0.000	0.000	0.000
29	A	760	ASN	0	-0.043	-0.022	15.294	0.036	0.036	0.000	0.000	0.000	0.000
30	A	761	THR	0	-0.044	-0.024	16.170	0.012	0.012	0.000	0.000	0.000	0.000
31	A	762	ALA	0	0.009	-0.005	14.136	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	763	THR	0	0.050	0.034	10.962	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	764	PHE	0	0.015	0.017	9.275	0.129	0.129	0.000	0.000	0.000	0.000
34	A	765	LEU	0	0.001	-0.004	2.890	-0.707	-0.013	0.241	-0.176	-0.760	0.000
35	A	766	THR	0	-0.005	-0.023	6.428	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	767	ARG	1	0.838	0.905	5.849	0.406	0.406	0.000	0.000	0.000	0.000
37	A	768	LEU	0	0.014	0.017	8.750	0.033	0.033	0.000	0.000	0.000	0.000
38	A	769	ARG	1	0.805	0.883	12.275	0.036	0.036	0.000	0.000	0.000	0.000
39	A	770	SER	0	-0.054	-0.035	14.497	0.014	0.014	0.000	0.000	0.000	0.000
40	A	771	LEU	0	-0.008	0.004	16.135	0.011	0.011	0.000	0.000	0.000	0.000
41	A	772	PRO	0	0.014	0.013	18.696	0.010	0.010	0.000	0.000	0.000	0.000
42	A	773	SER	0	-0.011	-0.023	20.861	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	774	ASN	0	-0.044	-0.037	19.082	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	775	HIS	1	0.798	0.881	22.674	0.035	0.035	0.000	0.000	0.000	0.000
45	A	776	LEU	0	0.016	0.016	18.665	0.001	0.001	0.000	0.000	0.000	0.000
46	A	777	PRO	0	0.022	0.009	23.373	0.007	0.007	0.000	0.000	0.000	0.000
47	A	778	GLN	0	0.030	0.011	24.292	0.007	0.007	0.000	0.000	0.000	0.000
48	A	779	PRO	0	0.010	0.014	22.239	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	780	THR	0	0.037	0.004	24.503	0.001	0.001	0.000	0.000	0.000	0.000
50	A	781	LEU	0	-0.015	0.011	23.365	0.002	0.002	0.000	0.000	0.000	0.000
51	A	782	ASN	0	0.020	0.007	24.435	0.013	0.013	0.000	0.000	0.000	0.000
52	A	783	CYS	0	0.032	-0.002	26.329	0.000	0.000	0.000	0.000	0.000	0.000
53	A	784	LEU	0	-0.001	0.021	21.708	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	785	LEU	0	-0.001	-0.001	23.456	0.000	0.000	0.000	0.000	0.000	0.000
55	A	786	SER	0	0.028	0.008	26.825	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	787	ALA	0	-0.051	-0.013	28.305	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	788	VAL	0	0.021	-0.006	25.246	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	789	SER	0	-0.040	-0.014	28.685	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	790	ASP	-1	-0.892	-0.951	31.179	0.047	0.047	0.000	0.000	0.000	0.000
60	A	791	GLN	0	0.006	0.013	31.039	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	792	THR	0	-0.095	-0.069	28.793	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	793	LYS	1	0.815	0.898	32.231	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	794	VAL	0	0.010	0.031	29.074	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	795	SER	0	0.045	0.037	31.457	0.004	0.004	0.000	0.000	0.000	0.000
65	A	796	GLU	-1	-0.753	-0.894	28.903	0.036	0.036	0.000	0.000	0.000	0.000
66	A	797	GLU	-1	-0.976	-0.988	27.739	0.003	0.003	0.000	0.000	0.000	0.000
67	A	798	HIS	0	0.023	0.008	27.789	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	799	LEU	0	-0.039	-0.013	25.396	0.000	0.000	0.000	0.000	0.000	0.000
69	A	800	TRP	0	0.011	-0.014	20.015	0.009	0.009	0.000	0.000	0.000	0.000
70	A	801	GLU	-1	-0.787	-0.866	22.822	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	802	SER	0	0.008	0.022	23.100	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	803	LEU	0	0.008	0.029	18.269	0.000	0.000	0.000	0.000	0.000	0.000
73	A	804	GLN	0	0.049	0.031	18.284	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	805	THR	0	-0.123	-0.066	19.315	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	806	ILE	0	-0.051	-0.036	15.582	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	807	LEU	0	-0.026	-0.006	12.631	0.007	0.007	0.000	0.000	0.000	0.000
77	A	808	PRO	0	0.023	0.020	10.154	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	809	ASP	-1	-0.690	-0.846	13.211	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	810	SER	0	-0.094	-0.050	10.303	0.020	0.020	0.000	0.000	0.000	0.000
80	A	811	GLN	0	-0.010	-0.012	8.739	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	812	LEU	0	-0.057	-0.012	12.906	0.048	0.048	0.000	0.000	0.000	0.000
82	A	813	SER	0	0.003	0.005	16.195	0.015	0.015	0.000	0.000	0.000	0.000
83	A	814	ASN	0	-0.012	-0.011	13.454	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	815	GLU	-1	-0.880	-0.951	16.044	0.027	0.027	0.000	0.000	0.000	0.000
85	A	816	GLU	-1	-0.936	-0.942	14.266	0.292	0.292	0.000	0.000	0.000	0.000
86	A	817	THR	0	0.030	0.009	16.484	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	818	ASN	0	-0.072	-0.045	18.848	0.005	0.005	0.000	0.000	0.000	0.000
88	A	819	THR	0	-0.059	-0.037	19.768	0.004	0.004	0.000	0.000	0.000	0.000
89	A	820	LEU	0	-0.055	-0.037	18.302	0.003	0.003	0.000	0.000	0.000	0.000
90	A	821	GLY	0	-0.017	0.010	20.940	0.005	0.005	0.000	0.000	0.000	0.000
91	A	822	LEU	0	-0.044	-0.019	19.057	0.009	0.009	0.000	0.000	0.000	0.000
92	A	823	SER	0	0.069	0.020	15.328	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	824	THR	0	-0.014	-0.029	18.484	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	825	GLU	-1	-0.876	-0.934	12.077	0.453	0.453	0.000	0.000	0.000	0.000
95	A	826	HIS	0	0.065	0.022	15.885	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	827	LEU	0	-0.027	-0.002	18.016	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	828	THR	0	-0.010	-0.008	16.363	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	829	ALA	0	0.004	0.012	16.222	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	830	LEU	0	0.002	-0.006	18.020	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	831	ALA	0	-0.018	0.004	21.510	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	832	HIS	0	0.021	0.010	18.826	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	833	LEU	0	-0.043	-0.017	20.228	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	834	TYR	0	-0.056	-0.052	22.715	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	835	ASN	0	-0.038	-0.003	24.764	0.002	0.002	0.000	0.000	0.000	0.000
105	A	836	PHE	0	-0.006	-0.015	24.798	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	837	GLN	0	-0.046	-0.032	24.211	0.001	0.001	0.000	0.000	0.000	0.000
107	A	838	ALA	0	0.003	-0.013	24.945	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	839	THR	0	-0.020	-0.002	26.073	0.012	0.012	0.000	0.000	0.000	0.000
109	A	840	VAL	0	0.010	-0.013	24.036	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	841	TYR	0	-0.029	-0.031	27.247	0.004	0.004	0.000	0.000	0.000	0.000
111	A	842	SER	0	0.023	-0.009	26.292	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	843	ASP	-1	-0.741	-0.862	28.319	0.114	0.114	0.000	0.000	0.000	0.000
113	A	844	ARG	1	0.889	0.941	26.544	-0.160	-0.160	0.000	0.000	0.000	0.000
114	A	845	GLY	0	0.030	0.029	29.526	0.002	0.002	0.000	0.000	0.000	0.000
115	A	846	PRO	0	-0.029	-0.001	28.452	0.007	0.007	0.000	0.000	0.000	0.000
116	A	847	ILE	0	0.017	0.026	22.551	0.006	0.006	0.000	0.000	0.000	0.000
117	A	848	LEU	0	-0.016	0.005	24.722	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	849	PHE	0	0.061	0.019	18.511	0.018	0.018	0.000	0.000	0.000	0.000
119	A	850	GLY	0	0.065	0.024	20.831	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	851	PRO	0	0.008	0.025	21.055	0.007	0.007	0.000	0.000	0.000	0.000
121	A	852	SER	0	0.042	0.012	22.814	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	853	ASP	-1	-0.896	-0.922	23.989	0.078	0.078	0.000	0.000	0.000	0.000
123	A	854	THR	0	-0.008	-0.007	25.828	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	855	ILE	0	0.008	0.001	28.605	0.001	0.001	0.000	0.000	0.000	0.000
125	A	856	LYS	1	0.936	0.988	30.149	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	857	ARG	1	0.871	0.926	28.948	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	858	ILE	0	-0.024	-0.009	27.123	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	859	ASP	-1	-0.835	-0.921	30.023	0.085	0.085	0.000	0.000	0.000	0.000
129	A	860	ILE	0	0.028	0.009	26.689	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	861	THR	0	-0.043	-0.019	29.456	0.007	0.007	0.000	0.000	0.000	0.000
131	A	862	HIS	0	-0.031	-0.026	24.294	0.001	0.001	0.000	0.000	0.000	0.000
132	A	863	THR	0	-0.049	-0.045	27.974	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	864	THR	0	-0.043	-0.036	25.698	0.000	0.000	0.000	0.000	0.000	0.000
134	A	865	GLY	0	-0.007	0.026	27.868	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	866	PRO	0	-0.046	-0.003	30.206	0.001	0.001	0.000	0.000	0.000	0.000
136	A	867	PRO	0	0.001	-0.033	29.255	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	868	SER	0	0.016	-0.003	23.949	0.001	0.001	0.000	0.000	0.000	0.000
138	A	869	HIS	0	-0.006	0.001	27.031	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	870	PHE	0	0.022	0.007	22.001	0.006	0.006	0.000	0.000	0.000	0.000
140	A	871	SER	0	-0.031	-0.016	28.030	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	872	PRO	0	0.036	0.037	31.084	0.007	0.007	0.000	0.000	0.000	0.000
142	A	873	GLY	0	0.016	0.012	32.918	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	874	LYS	1	0.826	0.923	33.109	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	875	ARG	1	0.987	1.000	32.983	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	876	LEU	0	-0.011	-0.010	34.115	0.006	0.006	0.000	0.000	0.000	0.000
146	A	877	LEU	0	-0.004	0.001	33.501	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	878	GLY	0	0.022	0.005	36.603	0.004	0.004	0.000	0.000	0.000	0.000
148	A	879	SER	0	-0.016	0.007	38.422	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:732:LEU)