FMO DATABASE

FMODB ID: YY552

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1365566.755265
FMO2-HF: Nuclear repulsion	1309215.687968
FMO2-HF: Total energy	-56351.067298
FMO2-MP2: Total energy	-56519.248322

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.
-2.608	1.468	3.372	-1.6	-5.848	0.003

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 : 0.001 / q_NPA : -0.014

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	0.078	0.040	3.832	-0.758	0.548	-0.008	-0.470	-0.828	0.003
4	A	735	PRO	0	0.007	-0.006	5.652	0.306	0.306	0.000	0.000	0.000	0.000
5	A	736	LEU	0	0.025	0.035	4.767	-0.037	0.106	-0.001	-0.005	-0.137	0.000
6	A	737	THR	0	-0.039	-0.029	2.744	-0.831	-0.100	0.619	-0.276	-1.074	0.000
7	A	738	ASN	0	-0.055	-0.022	5.505	0.117	0.117	0.000	0.000	0.000	0.000
8	A	739	ASP	-1	-0.749	-0.810	8.740	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	740	PRO	0	0.027	0.011	10.793	0.012	0.012	0.000	0.000	0.000	0.000
10	A	741	THR	0	-0.049	-0.045	13.744	0.033	0.033	0.000	0.000	0.000	0.000
11	A	742	ALA	0	0.014	0.015	9.919	0.036	0.036	0.000	0.000	0.000	0.000
12	A	743	ILE	0	0.000	-0.005	10.909	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	744	GLY	0	-0.008	0.001	9.094	0.019	0.019	0.000	0.000	0.000	0.000
14	A	745	PRO	0	0.013	0.001	5.180	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	746	VAL	0	-0.007	-0.011	2.328	-1.552	-0.605	2.616	-0.661	-2.902	0.000
16	A	747	LEU	0	-0.013	-0.007	4.288	-0.264	0.004	0.000	-0.026	-0.242	0.000
17	A	748	PRO	0	0.055	0.037	6.221	0.065	0.065	0.000	0.000	0.000	0.000
18	A	749	PHE	0	0.017	0.008	8.532	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	750	GLU	-1	-0.938	-0.986	11.380	0.186	0.186	0.000	0.000	0.000	0.000
20	A	751	GLU	-1	-0.922	-0.971	9.694	0.095	0.095	0.000	0.000	0.000	0.000
21	A	752	LEU	0	-0.040	-0.008	9.056	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	753	HIS	1	0.809	0.910	12.872	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	754	PRO	0	0.090	0.063	16.024	0.018	0.018	0.000	0.000	0.000	0.000
24	A	755	ARG	1	0.755	0.856	17.648	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	756	ARG	1	0.918	0.965	19.861	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	757	TYR	0	0.005	-0.014	16.961	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	758	PRO	0	-0.024	-0.001	20.161	0.000	0.000	0.000	0.000	0.000	0.000
28	A	759	GLU	-1	-0.846	-0.914	18.359	0.249	0.249	0.000	0.000	0.000	0.000
29	A	760	ASN	0	-0.088	-0.047	15.436	0.039	0.039	0.000	0.000	0.000	0.000
30	A	761	THR	0	-0.034	-0.015	16.267	0.013	0.013	0.000	0.000	0.000	0.000
31	A	762	ALA	0	0.005	-0.009	14.216	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	763	THR	0	0.058	0.038	11.148	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	764	PHE	0	0.012	0.016	9.309	0.110	0.110	0.000	0.000	0.000	0.000
34	A	765	LEU	0	0.003	-0.004	2.951	-0.681	0.000	0.146	-0.162	-0.665	0.000
35	A	766	THR	0	-0.002	-0.021	6.594	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	767	ARG	1	0.835	0.913	5.765	0.386	0.386	0.000	0.000	0.000	0.000
37	A	768	LEU	0	0.012	0.016	8.935	0.039	0.039	0.000	0.000	0.000	0.000
38	A	769	ARG	1	0.783	0.868	12.219	0.047	0.047	0.000	0.000	0.000	0.000
39	A	770	SER	0	-0.017	-0.024	14.268	0.005	0.005	0.000	0.000	0.000	0.000
40	A	771	LEU	0	-0.045	-0.011	16.090	0.012	0.012	0.000	0.000	0.000	0.000
41	A	772	PRO	0	0.008	0.006	18.651	0.009	0.009	0.000	0.000	0.000	0.000
42	A	773	SER	0	-0.020	-0.035	20.881	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	774	ASN	0	-0.038	-0.034	19.097	0.001	0.001	0.000	0.000	0.000	0.000
44	A	775	HIS	1	0.780	0.879	22.701	0.039	0.039	0.000	0.000	0.000	0.000
45	A	776	LEU	0	0.019	0.018	18.663	0.002	0.002	0.000	0.000	0.000	0.000
46	A	777	PRO	0	0.034	0.021	23.402	0.007	0.007	0.000	0.000	0.000	0.000
47	A	778	GLN	0	0.039	0.017	24.319	0.007	0.007	0.000	0.000	0.000	0.000
48	A	779	PRO	0	0.008	0.009	22.127	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	780	THR	0	0.028	0.001	24.512	0.001	0.001	0.000	0.000	0.000	0.000
50	A	781	LEU	0	-0.012	0.015	23.403	0.001	0.001	0.000	0.000	0.000	0.000
51	A	782	ASN	0	0.017	0.004	24.442	0.012	0.012	0.000	0.000	0.000	0.000
52	A	783	CYS	0	0.025	-0.002	26.337	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	784	LEU	0	-0.008	0.016	21.692	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	785	LEU	0	0.012	0.006	23.498	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	786	SER	0	0.029	-0.005	26.832	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	787	ALA	0	-0.059	-0.018	28.317	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	788	VAL	0	0.023	-0.005	25.393	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	789	SER	0	-0.039	-0.018	28.867	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	790	ASP	-1	-0.844	-0.934	31.421	0.042	0.042	0.000	0.000	0.000	0.000
60	A	791	GLN	0	-0.022	-0.005	31.226	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	792	THR	0	-0.077	-0.067	28.983	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	793	LYS	1	0.801	0.904	32.437	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	794	VAL	0	0.012	0.035	29.327	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	795	SER	0	0.055	0.045	31.708	0.004	0.004	0.000	0.000	0.000	0.000
65	A	796	GLU	-1	-0.754	-0.880	28.913	0.033	0.033	0.000	0.000	0.000	0.000
66	A	797	GLU	-1	-0.982	-0.983	27.895	0.001	0.001	0.000	0.000	0.000	0.000
67	A	798	HIS	0	0.039	0.017	27.854	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	799	LEU	0	-0.028	0.005	25.702	0.000	0.000	0.000	0.000	0.000	0.000
69	A	800	TRP	0	-0.005	-0.027	20.159	0.008	0.008	0.000	0.000	0.000	0.000
70	A	801	GLU	-1	-0.772	-0.863	22.874	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	802	SER	0	-0.006	-0.005	23.242	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	803	LEU	0	0.009	0.021	18.551	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	804	GLN	0	0.047	0.032	18.549	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	805	THR	0	-0.118	-0.056	19.329	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	806	ILE	0	-0.053	-0.037	15.867	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	807	LEU	0	-0.023	-0.002	12.676	0.004	0.004	0.000	0.000	0.000	0.000
77	A	808	PRO	0	0.026	0.025	10.209	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	809	ASP	-1	-0.687	-0.834	13.230	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	810	SER	0	-0.084	-0.056	10.393	0.020	0.020	0.000	0.000	0.000	0.000
80	A	811	GLN	0	-0.018	-0.016	8.951	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	812	LEU	0	-0.055	-0.011	12.929	0.047	0.047	0.000	0.000	0.000	0.000
82	A	813	SER	0	0.030	0.016	16.221	0.017	0.017	0.000	0.000	0.000	0.000
83	A	814	ASN	0	-0.055	-0.035	13.390	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	815	GLU	-1	-0.872	-0.944	16.069	0.034	0.034	0.000	0.000	0.000	0.000
85	A	816	GLU	-1	-0.931	-0.944	14.437	0.296	0.296	0.000	0.000	0.000	0.000
86	A	817	THR	0	0.034	0.014	16.488	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	818	ASN	0	-0.075	-0.046	18.856	0.003	0.003	0.000	0.000	0.000	0.000
88	A	819	THR	0	-0.051	-0.031	19.788	0.004	0.004	0.000	0.000	0.000	0.000
89	A	820	LEU	0	-0.057	-0.035	18.312	0.003	0.003	0.000	0.000	0.000	0.000
90	A	821	GLY	0	-0.018	0.009	20.962	0.004	0.004	0.000	0.000	0.000	0.000
91	A	822	LEU	0	-0.044	-0.021	19.068	0.009	0.009	0.000	0.000	0.000	0.000
92	A	823	SER	0	0.053	-0.011	15.283	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	824	THR	0	-0.010	-0.023	18.479	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	825	GLU	-1	-0.858	-0.900	11.890	0.409	0.409	0.000	0.000	0.000	0.000
95	A	826	HIS	0	0.053	0.017	15.593	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	827	LEU	0	-0.022	-0.001	18.142	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	828	THR	0	-0.024	-0.022	16.608	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	829	ALA	0	0.006	0.012	16.389	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	830	LEU	0	0.004	-0.004	18.212	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	831	ALA	0	-0.025	0.001	21.628	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	832	HIS	0	0.027	0.009	19.403	0.000	0.000	0.000	0.000	0.000	0.000
102	A	833	LEU	0	-0.050	-0.020	20.503	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	834	TYR	0	-0.050	-0.051	22.884	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	835	ASN	0	-0.040	-0.001	24.901	0.002	0.002	0.000	0.000	0.000	0.000
105	A	836	PHE	0	0.001	-0.008	25.021	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	837	GLN	0	-0.040	-0.027	24.306	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	838	ALA	0	0.012	-0.010	25.067	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	839	THR	0	-0.019	-0.001	26.198	0.011	0.011	0.000	0.000	0.000	0.000
109	A	840	VAL	0	0.009	-0.013	24.056	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	841	TYR	0	-0.012	-0.016	27.248	0.004	0.004	0.000	0.000	0.000	0.000
111	A	842	SER	0	0.034	0.013	26.299	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	843	ASP	-1	-0.724	-0.834	28.320	0.107	0.107	0.000	0.000	0.000	0.000
113	A	844	ARG	1	0.900	0.950	26.553	-0.156	-0.156	0.000	0.000	0.000	0.000
114	A	845	GLY	0	0.030	0.027	29.525	0.002	0.002	0.000	0.000	0.000	0.000
115	A	846	PRO	0	-0.035	-0.018	28.451	0.006	0.006	0.000	0.000	0.000	0.000
116	A	847	ILE	0	0.013	0.018	22.587	0.006	0.006	0.000	0.000	0.000	0.000
117	A	848	LEU	0	-0.013	0.007	24.936	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	849	PHE	0	0.066	0.021	18.558	0.016	0.016	0.000	0.000	0.000	0.000
119	A	850	GLY	0	0.061	0.023	20.938	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	851	PRO	0	0.006	0.016	20.944	0.006	0.006	0.000	0.000	0.000	0.000
121	A	852	SER	0	0.032	0.007	22.878	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	853	ASP	-1	-0.882	-0.920	23.954	0.065	0.065	0.000	0.000	0.000	0.000
123	A	854	THR	0	0.001	0.000	25.879	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	855	ILE	0	0.005	0.000	28.675	0.001	0.001	0.000	0.000	0.000	0.000
125	A	856	LYS	1	0.893	0.965	30.374	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	857	ARG	1	0.873	0.935	29.256	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	858	ILE	0	-0.032	-0.012	27.257	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	859	ASP	-1	-0.805	-0.881	30.175	0.079	0.079	0.000	0.000	0.000	0.000
129	A	860	ILE	0	0.027	0.005	26.734	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	861	THR	0	-0.036	-0.016	29.458	0.007	0.007	0.000	0.000	0.000	0.000
131	A	862	HIS	0	-0.039	-0.031	24.811	0.004	0.004	0.000	0.000	0.000	0.000
132	A	863	THR	0	-0.048	-0.040	27.976	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	864	THR	0	-0.022	-0.036	25.527	0.001	0.001	0.000	0.000	0.000	0.000
134	A	865	GLY	0	-0.007	0.027	27.870	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	866	PRO	0	-0.044	-0.004	30.221	0.001	0.001	0.000	0.000	0.000	0.000
136	A	867	PRO	0	0.003	-0.029	29.230	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	868	SER	0	0.022	0.003	23.900	0.001	0.001	0.000	0.000	0.000	0.000
138	A	869	HIS	0	0.001	0.001	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	870	PHE	0	0.029	0.005	22.033	0.004	0.004	0.000	0.000	0.000	0.000
140	A	871	SER	0	-0.021	-0.009	28.034	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	872	PRO	0	0.021	0.029	31.087	0.006	0.006	0.000	0.000	0.000	0.000
142	A	873	GLY	0	0.017	0.015	32.922	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	874	LYS	1	0.791	0.881	33.112	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	875	ARG	1	0.921	0.948	31.824	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	876	LEU	0	-0.012	-0.010	34.116	0.006	0.006	0.000	0.000	0.000	0.000
146	A	877	LEU	0	-0.005	0.005	33.363	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	878	GLY	0	0.023	0.004	36.602	0.004	0.004	0.000	0.000	0.000	0.000
148	A	879	SER	0	-0.017	0.006	38.420	-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)