FMO DATABASE

FMODB ID: VR331

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1367172.676183
FMO2-HF: Nuclear repulsion	1310821.58626
FMO2-HF: Total energy	-56351.089923
FMO2-MP2: Total energy	-56519.290103

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.
-2.233	1.51	3.672	-1.608	-5.809	0.001

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 : 0.013 / q_NPA : -0.008

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	0.067	0.037	3.904	-0.476	0.701	-0.005	-0.431	-0.742	0.002
4	A	735	PRO	0	0.013	-0.004	5.510	0.328	0.328	0.000	0.000	0.000	0.000
5	A	736	LEU	0	0.017	0.036	4.887	0.122	0.122	0.000	0.000	0.000	0.000
6	A	737	THR	0	-0.024	-0.032	2.536	-0.818	-0.171	1.047	-0.321	-1.373	-0.001
7	A	738	ASN	0	-0.044	-0.011	5.324	0.056	0.123	-0.001	-0.002	-0.065	0.000
8	A	739	ASP	-1	-0.760	-0.814	8.712	-0.160	-0.160	0.000	0.000	0.000	0.000
9	A	740	PRO	0	0.030	0.015	10.770	0.010	0.010	0.000	0.000	0.000	0.000
10	A	741	THR	0	-0.055	-0.052	13.844	0.039	0.039	0.000	0.000	0.000	0.000
11	A	742	ALA	0	0.022	0.008	10.698	0.036	0.036	0.000	0.000	0.000	0.000
12	A	743	ILE	0	0.009	0.002	10.984	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	744	GLY	0	0.015	0.006	9.236	0.016	0.016	0.000	0.000	0.000	0.000
14	A	745	PRO	0	0.012	-0.002	5.171	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	746	VAL	0	-0.010	-0.010	2.273	-1.545	-0.597	2.573	-0.676	-2.846	0.000
16	A	747	LEU	0	-0.007	0.001	4.065	-0.323	0.016	0.002	-0.050	-0.290	0.000
17	A	748	PRO	0	0.044	0.025	6.154	0.037	0.037	0.000	0.000	0.000	0.000
18	A	749	PHE	0	0.006	0.009	8.721	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	750	GLU	-1	-0.931	-0.986	11.635	0.202	0.202	0.000	0.000	0.000	0.000
20	A	751	GLU	-1	-0.913	-0.965	9.475	0.094	0.094	0.000	0.000	0.000	0.000
21	A	752	LEU	0	-0.026	-0.005	8.719	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	753	HIS	1	0.801	0.909	12.639	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	754	PRO	0	0.075	0.055	15.804	0.018	0.018	0.000	0.000	0.000	0.000
24	A	755	ARG	1	0.756	0.852	17.641	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	756	ARG	1	0.900	0.956	19.680	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	757	TYR	0	0.007	-0.012	16.866	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	758	PRO	0	-0.027	-0.001	20.252	0.000	0.000	0.000	0.000	0.000	0.000
28	A	759	GLU	-1	-0.834	-0.900	18.362	0.249	0.249	0.000	0.000	0.000	0.000
29	A	760	ASN	0	-0.092	-0.055	15.549	0.038	0.038	0.000	0.000	0.000	0.000
30	A	761	THR	0	-0.045	-0.021	16.185	0.015	0.015	0.000	0.000	0.000	0.000
31	A	762	ALA	0	0.009	-0.010	14.245	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	763	THR	0	0.049	0.030	11.422	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	764	PHE	0	0.005	0.020	9.508	0.105	0.105	0.000	0.000	0.000	0.000
34	A	765	LEU	0	0.003	0.000	3.168	-0.564	0.001	0.056	-0.128	-0.493	0.000
35	A	766	THR	0	-0.006	-0.016	6.878	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	767	ARG	1	0.798	0.892	5.569	0.398	0.398	0.000	0.000	0.000	0.000
37	A	768	LEU	0	0.004	0.016	8.983	0.042	0.042	0.000	0.000	0.000	0.000
38	A	769	ARG	1	0.775	0.857	12.323	0.068	0.068	0.000	0.000	0.000	0.000
39	A	770	SER	0	-0.032	-0.032	14.445	0.006	0.006	0.000	0.000	0.000	0.000
40	A	771	LEU	0	-0.019	0.010	16.290	0.005	0.005	0.000	0.000	0.000	0.000
41	A	772	PRO	0	0.008	0.002	18.790	0.007	0.007	0.000	0.000	0.000	0.000
42	A	773	SER	0	-0.006	-0.027	20.696	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	774	ASN	0	-0.055	-0.043	19.103	0.005	0.005	0.000	0.000	0.000	0.000
44	A	775	HIS	1	0.785	0.888	22.677	0.049	0.049	0.000	0.000	0.000	0.000
45	A	776	LEU	0	0.040	0.031	18.533	0.002	0.002	0.000	0.000	0.000	0.000
46	A	777	PRO	0	0.023	0.007	23.242	0.008	0.008	0.000	0.000	0.000	0.000
47	A	778	GLN	0	0.036	0.023	24.157	0.005	0.005	0.000	0.000	0.000	0.000
48	A	779	PRO	0	0.020	0.013	21.878	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	780	THR	0	-0.006	-0.012	24.406	0.002	0.002	0.000	0.000	0.000	0.000
50	A	781	LEU	0	0.000	0.015	23.044	0.003	0.003	0.000	0.000	0.000	0.000
51	A	782	ASN	0	0.014	0.004	24.638	0.012	0.012	0.000	0.000	0.000	0.000
52	A	783	CYS	0	0.022	0.007	26.066	0.002	0.002	0.000	0.000	0.000	0.000
53	A	784	LEU	0	0.000	0.011	21.655	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	785	LEU	0	-0.008	-0.001	23.239	0.000	0.000	0.000	0.000	0.000	0.000
55	A	786	SER	0	0.034	-0.019	26.656	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	787	ALA	0	-0.061	-0.016	28.193	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	788	VAL	0	0.020	-0.004	25.422	0.000	0.000	0.000	0.000	0.000	0.000
58	A	789	SER	0	-0.042	-0.016	28.858	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	790	ASP	-1	-0.832	-0.929	31.489	0.037	0.037	0.000	0.000	0.000	0.000
60	A	791	GLN	0	-0.025	-0.012	31.209	0.000	0.000	0.000	0.000	0.000	0.000
61	A	792	THR	0	-0.059	-0.062	29.251	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	793	LYS	1	0.810	0.915	32.678	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	794	VAL	0	0.020	0.038	29.550	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	795	SER	0	0.050	0.043	31.498	0.004	0.004	0.000	0.000	0.000	0.000
65	A	796	GLU	-1	-0.779	-0.886	28.411	0.023	0.023	0.000	0.000	0.000	0.000
66	A	797	GLU	-1	-0.966	-0.973	27.605	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	798	HIS	0	0.053	0.028	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	799	LEU	0	-0.023	0.010	25.689	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	800	TRP	0	0.017	-0.012	20.102	0.007	0.007	0.000	0.000	0.000	0.000
70	A	801	GLU	-1	-0.783	-0.855	22.792	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	802	SER	0	-0.006	-0.011	23.264	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	803	LEU	0	-0.002	0.012	18.650	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	804	GLN	0	0.029	0.011	18.575	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	805	THR	0	-0.107	-0.057	19.437	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	806	ILE	0	-0.055	-0.032	16.201	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	807	LEU	0	-0.020	-0.002	12.682	0.010	0.010	0.000	0.000	0.000	0.000
77	A	808	PRO	0	0.024	0.020	10.066	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	809	ASP	-1	-0.695	-0.831	13.166	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	810	SER	0	-0.060	-0.054	10.530	0.012	0.012	0.000	0.000	0.000	0.000
80	A	811	GLN	0	-0.014	-0.014	9.189	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	812	LEU	0	-0.046	-0.012	12.917	0.049	0.049	0.000	0.000	0.000	0.000
82	A	813	SER	0	0.016	0.007	16.148	0.020	0.020	0.000	0.000	0.000	0.000
83	A	814	ASN	0	-0.062	-0.038	13.361	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	815	GLU	-1	-0.851	-0.938	16.102	0.008	0.008	0.000	0.000	0.000	0.000
85	A	816	GLU	-1	-0.934	-0.937	14.395	0.257	0.257	0.000	0.000	0.000	0.000
86	A	817	THR	0	0.018	0.001	16.303	0.002	0.002	0.000	0.000	0.000	0.000
87	A	818	ASN	0	-0.047	-0.025	18.747	0.004	0.004	0.000	0.000	0.000	0.000
88	A	819	THR	0	-0.068	-0.040	19.863	0.005	0.005	0.000	0.000	0.000	0.000
89	A	820	LEU	0	-0.057	-0.028	18.412	0.007	0.007	0.000	0.000	0.000	0.000
90	A	821	GLY	0	0.001	0.000	20.228	0.002	0.002	0.000	0.000	0.000	0.000
91	A	822	LEU	0	-0.045	-0.017	18.877	0.006	0.006	0.000	0.000	0.000	0.000
92	A	823	SER	0	0.034	-0.024	15.286	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	824	THR	0	-0.010	-0.028	18.525	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	825	GLU	-1	-0.851	-0.876	11.946	0.349	0.349	0.000	0.000	0.000	0.000
95	A	826	HIS	0	0.056	0.020	15.553	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	827	LEU	0	-0.014	0.002	18.265	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	828	THR	0	-0.030	-0.034	16.930	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	829	ALA	0	0.006	0.007	16.634	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	830	LEU	0	-0.008	-0.011	18.485	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	831	ALA	0	-0.022	0.000	21.836	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	832	HIS	0	0.034	0.015	19.690	0.003	0.003	0.000	0.000	0.000	0.000
102	A	833	LEU	0	-0.056	-0.023	20.696	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	834	TYR	0	-0.046	-0.045	23.213	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	835	ASN	0	-0.035	-0.003	25.298	0.003	0.003	0.000	0.000	0.000	0.000
105	A	836	PHE	0	-0.006	-0.009	25.258	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	837	GLN	0	0.019	0.001	24.404	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	838	ALA	0	-0.008	-0.020	25.075	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	839	THR	0	-0.027	-0.021	26.154	0.013	0.013	0.000	0.000	0.000	0.000
109	A	840	VAL	0	0.024	0.007	23.602	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	841	TYR	0	-0.008	-0.001	26.880	0.005	0.005	0.000	0.000	0.000	0.000
111	A	842	SER	0	0.045	0.026	26.148	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	843	ASP	-1	-0.746	-0.835	28.172	0.102	0.102	0.000	0.000	0.000	0.000
113	A	844	ARG	1	0.916	0.950	26.695	-0.148	-0.148	0.000	0.000	0.000	0.000
114	A	845	GLY	0	0.033	0.033	29.617	0.002	0.002	0.000	0.000	0.000	0.000
115	A	846	PRO	0	-0.034	-0.008	28.560	0.004	0.004	0.000	0.000	0.000	0.000
116	A	847	ILE	0	0.019	0.014	22.631	0.004	0.004	0.000	0.000	0.000	0.000
117	A	848	LEU	0	-0.012	0.001	25.255	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	849	PHE	0	0.071	0.024	18.386	0.016	0.016	0.000	0.000	0.000	0.000
119	A	850	GLY	0	0.065	0.025	20.815	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	851	PRO	0	0.006	0.011	20.899	0.005	0.005	0.000	0.000	0.000	0.000
121	A	852	SER	0	0.044	0.020	22.907	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	853	ASP	-1	-0.896	-0.932	23.929	0.061	0.061	0.000	0.000	0.000	0.000
123	A	854	THR	0	0.022	0.014	25.948	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	855	ILE	0	0.009	0.016	28.727	0.002	0.002	0.000	0.000	0.000	0.000
125	A	856	LYS	1	0.851	0.935	30.478	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	857	ARG	1	0.845	0.913	28.859	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	858	ILE	0	-0.012	0.003	27.112	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	859	ASP	-1	-0.807	-0.877	30.256	0.076	0.076	0.000	0.000	0.000	0.000
129	A	860	ILE	0	0.030	0.005	26.301	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	861	THR	0	-0.027	-0.011	28.908	0.009	0.009	0.000	0.000	0.000	0.000
131	A	862	HIS	0	-0.029	-0.023	24.661	0.000	0.000	0.000	0.000	0.000	0.000
132	A	863	THR	0	-0.058	-0.053	28.151	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	864	THR	0	-0.024	-0.039	25.308	0.001	0.001	0.000	0.000	0.000	0.000
134	A	865	GLY	0	0.012	0.030	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	866	PRO	0	-0.042	-0.007	30.023	0.000	0.000	0.000	0.000	0.000	0.000
136	A	867	PRO	0	-0.009	-0.023	28.814	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	868	SER	0	0.035	0.003	24.310	0.005	0.005	0.000	0.000	0.000	0.000
138	A	869	HIS	0	-0.023	-0.004	26.719	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	870	PHE	0	0.019	-0.003	22.107	0.007	0.007	0.000	0.000	0.000	0.000
140	A	871	SER	0	-0.030	-0.008	27.996	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	872	PRO	0	0.035	0.017	30.895	0.006	0.006	0.000	0.000	0.000	0.000
142	A	873	GLY	0	0.011	0.008	32.802	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	874	LYS	1	0.796	0.886	33.059	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	875	ARG	1	0.909	0.948	31.306	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	876	LEU	0	-0.016	-0.019	34.206	0.005	0.005	0.000	0.000	0.000	0.000
146	A	877	LEU	0	-0.011	0.004	32.957	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	878	GLY	0	0.016	0.005	36.429	0.003	0.003	0.000	0.000	0.000	0.000
148	A	879	SER	0	-0.017	0.007	38.290	-0.004	-0.004	0.000	0.000	0.000	0.000

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