FMO DATABASE

FMODB ID: 142QZ

Calculation Name: 4A5U-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	149
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1370446.601807
FMO2-HF: Nuclear repulsion	1313944.626885
FMO2-HF: Total energy	-56501.974923
FMO2-MP2: Total energy	-56670.580511

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:731:ACE )

Summations of interaction energy for fragment #1(A:731:ACE )

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.
0.911	1.665	-0.006	-0.315	-0.434	0

Interaction energy analysis for fragmet #1(A:731:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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].
3	A	733	PRO	0	0.030	0.022	3.859	1.054	1.808	-0.006	-0.315	-0.434
4	A	734	ALA	0	0.085	0.043	6.686	0.082	0.082	0.000	0.000	0.000
5	A	735	PRO	0	0.014	0.003	8.338	0.023	0.023	0.000	0.000	0.000
6	A	736	LEU	0	0.032	0.038	9.443	0.028	0.028	0.000	0.000	0.000
7	A	737	THR	0	-0.089	-0.055	7.279	0.053	0.053	0.000	0.000	0.000
8	A	738	ASN	0	-0.027	-0.013	10.660	0.073	0.073	0.000	0.000	0.000
9	A	739	ASP	-1	-0.758	-0.840	13.650	-0.209	-0.209	0.000	0.000	0.000
10	A	740	PRO	0	0.024	0.014	15.848	-0.009	-0.009	0.000	0.000	0.000
11	A	741	THR	0	-0.045	-0.033	19.037	0.005	0.005	0.000	0.000	0.000
12	A	742	ALA	0	0.011	0.017	15.778	0.001	0.001	0.000	0.000	0.000
13	A	743	ILE	0	-0.003	-0.008	17.267	0.017	0.017	0.000	0.000	0.000
14	A	744	GLY	0	-0.014	-0.002	15.545	-0.023	-0.023	0.000	0.000	0.000
15	A	745	PRO	0	0.019	0.013	11.441	-0.039	-0.039	0.000	0.000	0.000
16	A	746	VAL	0	-0.002	-0.008	7.498	0.040	0.040	0.000	0.000	0.000
17	A	747	LEU	0	-0.021	-0.012	9.702	-0.078	-0.078	0.000	0.000	0.000
18	A	748	PRO	0	0.056	0.039	10.804	-0.001	-0.001	0.000	0.000	0.000
19	A	749	PHE	0	0.014	0.007	12.912	0.061	0.061	0.000	0.000	0.000
20	A	750	GLU	-1	-0.934	-0.988	16.171	-0.209	-0.209	0.000	0.000	0.000
21	A	751	GLU	-1	-0.922	-0.971	13.886	-0.390	-0.390	0.000	0.000	0.000
22	A	752	LEU	0	-0.042	-0.012	14.898	0.030	0.030	0.000	0.000	0.000
23	A	753	HIS	1	0.820	0.920	18.323	0.289	0.289	0.000	0.000	0.000
24	A	754	PRO	0	0.092	0.067	21.305	0.008	0.008	0.000	0.000	0.000
25	A	755	ARG	1	0.760	0.860	22.371	0.143	0.143	0.000	0.000	0.000
26	A	756	ARG	1	0.929	0.965	23.795	0.084	0.084	0.000	0.000	0.000
27	A	757	TYR	0	-0.004	-0.024	21.243	0.013	0.013	0.000	0.000	0.000
28	A	758	PRO	0	-0.021	0.002	23.140	0.003	0.003	0.000	0.000	0.000
29	A	759	GLU	-1	-0.870	-0.924	19.932	-0.111	-0.111	0.000	0.000	0.000
30	A	760	ASN	0	-0.043	-0.023	16.603	-0.013	-0.013	0.000	0.000	0.000
31	A	761	THR	0	-0.043	-0.024	17.986	-0.001	-0.001	0.000	0.000	0.000
32	A	762	ALA	0	0.003	-0.008	17.807	-0.005	-0.005	0.000	0.000	0.000
33	A	763	THR	0	0.054	0.036	13.199	-0.027	-0.027	0.000	0.000	0.000
34	A	764	PHE	0	0.011	0.015	12.143	-0.086	-0.086	0.000	0.000	0.000
35	A	765	LEU	0	0.005	-0.002	6.392	-0.060	-0.060	0.000	0.000	0.000
36	A	766	THR	0	-0.003	-0.023	10.804	0.091	0.091	0.000	0.000	0.000
37	A	767	ARG	1	0.835	0.903	11.523	0.375	0.375	0.000	0.000	0.000
38	A	768	LEU	0	0.014	0.017	14.461	0.046	0.046	0.000	0.000	0.000
39	A	769	ARG	1	0.811	0.886	18.088	0.170	0.170	0.000	0.000	0.000
40	A	770	SER	0	-0.061	-0.037	20.463	0.020	0.020	0.000	0.000	0.000
41	A	771	LEU	0	-0.009	0.002	22.232	0.020	0.020	0.000	0.000	0.000
42	A	772	PRO	0	0.017	0.014	24.475	-0.007	-0.007	0.000	0.000	0.000
43	A	773	SER	0	-0.014	-0.023	26.325	-0.005	-0.005	0.000	0.000	0.000
44	A	774	ASN	0	-0.042	-0.037	24.118	0.015	0.015	0.000	0.000	0.000
45	A	775	HIS	1	0.797	0.880	27.745	0.093	0.093	0.000	0.000	0.000
46	A	776	LEU	0	0.015	0.015	23.140	0.008	0.008	0.000	0.000	0.000
47	A	777	PRO	0	0.023	0.009	27.605	0.003	0.003	0.000	0.000	0.000
48	A	778	GLN	0	0.028	0.011	28.087	-0.006	-0.006	0.000	0.000	0.000
49	A	779	PRO	0	0.013	0.015	25.617	0.005	0.005	0.000	0.000	0.000
50	A	780	THR	0	0.035	0.004	27.666	0.003	0.003	0.000	0.000	0.000
51	A	781	LEU	0	-0.013	0.013	25.655	0.004	0.004	0.000	0.000	0.000
52	A	782	ASN	0	0.010	0.003	27.337	-0.005	-0.005	0.000	0.000	0.000
53	A	783	CYS	0	0.042	0.001	29.457	0.000	0.000	0.000	0.000	0.000
54	A	784	LEU	0	-0.002	0.022	24.913	0.002	0.002	0.000	0.000	0.000
55	A	785	LEU	0	0.000	-0.001	27.207	-0.001	-0.001	0.000	0.000	0.000
56	A	786	SER	0	0.020	0.005	30.362	0.002	0.002	0.000	0.000	0.000
57	A	787	ALA	0	-0.046	-0.011	31.521	0.003	0.003	0.000	0.000	0.000
58	A	788	VAL	0	0.021	-0.006	29.032	0.002	0.002	0.000	0.000	0.000
59	A	789	SER	0	-0.038	-0.014	32.445	0.003	0.003	0.000	0.000	0.000
60	A	790	ASP	-1	-0.891	-0.950	35.136	-0.046	-0.046	0.000	0.000	0.000
61	A	791	GLN	0	0.011	0.015	34.807	0.002	0.002	0.000	0.000	0.000
62	A	792	THR	0	-0.102	-0.072	33.159	0.001	0.001	0.000	0.000	0.000
63	A	793	LYS	1	0.815	0.898	36.555	0.051	0.051	0.000	0.000	0.000
64	A	794	VAL	0	0.008	0.030	33.848	0.002	0.002	0.000	0.000	0.000
65	A	795	SER	0	0.047	0.037	35.782	-0.002	-0.002	0.000	0.000	0.000
66	A	796	GLU	-1	-0.755	-0.894	32.713	-0.066	-0.066	0.000	0.000	0.000
67	A	797	GLU	-1	-0.976	-0.988	31.861	-0.071	-0.071	0.000	0.000	0.000
68	A	798	HIS	0	0.023	0.008	32.270	-0.008	-0.008	0.000	0.000	0.000
69	A	799	LEU	0	-0.041	-0.013	29.747	-0.008	-0.008	0.000	0.000	0.000
70	A	800	TRP	0	0.013	-0.014	23.678	-0.013	-0.013	0.000	0.000	0.000
71	A	801	GLU	-1	-0.784	-0.865	27.385	-0.106	-0.106	0.000	0.000	0.000
72	A	802	SER	0	0.007	0.022	28.118	-0.006	-0.006	0.000	0.000	0.000
73	A	803	LEU	0	0.011	0.029	22.759	-0.012	-0.012	0.000	0.000	0.000
74	A	804	GLN	0	0.033	0.027	23.269	-0.019	-0.019	0.000	0.000	0.000
75	A	805	THR	0	-0.113	-0.063	24.506	-0.004	-0.004	0.000	0.000	0.000
76	A	806	ILE	0	-0.053	-0.037	21.022	-0.007	-0.007	0.000	0.000	0.000
77	A	807	LEU	0	-0.021	-0.005	17.475	-0.028	-0.028	0.000	0.000	0.000
78	A	808	PRO	0	0.030	0.022	15.363	0.027	0.027	0.000	0.000	0.000
79	A	809	ASP	-1	-0.701	-0.849	18.394	-0.158	-0.158	0.000	0.000	0.000
80	A	810	SER	0	-0.094	-0.050	14.809	-0.009	-0.009	0.000	0.000	0.000
81	A	811	GLN	0	-0.007	-0.010	12.814	0.024	0.024	0.000	0.000	0.000
82	A	812	LEU	0	-0.054	-0.012	16.777	0.019	0.019	0.000	0.000	0.000
83	A	813	SER	0	0.000	0.004	19.990	0.022	0.022	0.000	0.000	0.000
84	A	814	ASN	0	-0.013	-0.013	16.553	0.014	0.014	0.000	0.000	0.000
85	A	815	GLU	-1	-0.879	-0.951	17.609	-0.038	-0.038	0.000	0.000	0.000
86	A	816	GLU	-1	-0.935	-0.941	16.174	-0.150	-0.150	0.000	0.000	0.000
87	A	817	THR	0	0.037	0.012	18.961	0.008	0.008	0.000	0.000	0.000
88	A	818	ASN	0	-0.082	-0.048	21.487	0.007	0.007	0.000	0.000	0.000
89	A	819	THR	0	-0.058	-0.038	21.417	0.011	0.011	0.000	0.000	0.000
90	A	820	LEU	0	-0.052	-0.036	19.760	0.009	0.009	0.000	0.000	0.000
91	A	821	GLY	0	-0.017	0.010	23.261	0.002	0.002	0.000	0.000	0.000
92	A	822	LEU	0	-0.045	-0.020	21.916	-0.012	-0.012	0.000	0.000	0.000
93	A	823	SER	0	0.070	0.020	18.343	0.015	0.015	0.000	0.000	0.000
94	A	824	THR	0	-0.009	-0.027	20.973	-0.004	-0.004	0.000	0.000	0.000
95	A	825	GLU	-1	-0.877	-0.934	14.957	-0.282	-0.282	0.000	0.000	0.000
96	A	826	HIS	0	0.060	0.020	19.284	0.006	0.006	0.000	0.000	0.000
97	A	827	LEU	0	-0.029	-0.003	21.825	0.008	0.008	0.000	0.000	0.000
98	A	828	THR	0	-0.004	-0.005	20.209	0.009	0.009	0.000	0.000	0.000
99	A	829	ALA	0	-0.002	0.009	20.858	0.003	0.003	0.000	0.000	0.000
100	A	830	LEU	0	0.008	-0.004	22.669	0.009	0.009	0.000	0.000	0.000
101	A	831	ALA	0	-0.017	0.005	25.684	0.008	0.008	0.000	0.000	0.000
102	A	832	HIS	0	0.018	0.009	24.128	0.011	0.011	0.000	0.000	0.000
103	A	833	LEU	0	-0.045	-0.017	25.368	0.008	0.008	0.000	0.000	0.000
104	A	834	TYR	0	-0.057	-0.052	27.881	0.011	0.011	0.000	0.000	0.000
105	A	835	ASN	0	-0.040	-0.004	29.699	0.004	0.004	0.000	0.000	0.000
106	A	836	PHE	0	0.000	-0.013	28.757	0.009	0.009	0.000	0.000	0.000
107	A	837	GLN	0	-0.049	-0.033	27.459	-0.001	-0.001	0.000	0.000	0.000
108	A	838	ALA	0	0.000	-0.015	28.158	0.008	0.008	0.000	0.000	0.000
109	A	839	THR	0	-0.018	-0.001	28.933	-0.003	-0.003	0.000	0.000	0.000
110	A	840	VAL	0	0.006	-0.015	26.594	0.003	0.003	0.000	0.000	0.000
111	A	841	TYR	0	-0.026	-0.029	29.582	0.002	0.002	0.000	0.000	0.000
112	A	842	SER	0	0.020	-0.012	28.046	0.003	0.003	0.000	0.000	0.000
113	A	843	ASP	-1	-0.734	-0.858	30.061	-0.031	-0.031	0.000	0.000	0.000
114	A	844	ARG	1	0.889	0.944	27.146	0.025	0.025	0.000	0.000	0.000
115	A	845	GLY	0	0.039	0.033	30.402	0.001	0.001	0.000	0.000	0.000
116	A	846	PRO	0	-0.027	-0.001	29.930	-0.004	-0.004	0.000	0.000	0.000
117	A	847	ILE	0	0.015	0.024	24.203	0.000	0.000	0.000	0.000	0.000
118	A	848	LEU	0	-0.017	0.004	26.895	-0.001	-0.001	0.000	0.000	0.000
119	A	849	PHE	0	0.061	0.019	20.700	-0.009	-0.009	0.000	0.000	0.000
120	A	850	GLY	0	0.062	0.022	24.160	0.008	0.008	0.000	0.000	0.000
121	A	851	PRO	0	-0.001	0.022	25.474	0.004	0.004	0.000	0.000	0.000
122	A	852	SER	0	0.051	0.016	26.755	0.012	0.012	0.000	0.000	0.000
123	A	853	ASP	-1	-0.897	-0.921	28.151	-0.106	-0.106	0.000	0.000	0.000
124	A	854	THR	0	-0.013	-0.009	30.172	0.001	0.001	0.000	0.000	0.000
125	A	855	ILE	0	0.008	0.000	32.883	0.004	0.004	0.000	0.000	0.000
126	A	856	LYS	1	0.938	0.989	34.538	0.065	0.065	0.000	0.000	0.000
127	A	857	ARG	1	0.872	0.927	32.826	0.070	0.070	0.000	0.000	0.000
128	A	858	ILE	0	-0.026	-0.010	30.774	0.004	0.004	0.000	0.000	0.000
129	A	859	ASP	-1	-0.835	-0.921	33.178	-0.056	-0.056	0.000	0.000	0.000
130	A	860	ILE	0	0.024	0.006	29.667	0.000	0.000	0.000	0.000	0.000
131	A	861	THR	0	-0.035	-0.014	31.988	0.001	0.001	0.000	0.000	0.000
132	A	862	HIS	0	-0.036	-0.029	26.309	-0.002	-0.002	0.000	0.000	0.000
133	A	863	THR	0	-0.046	-0.044	30.253	0.005	0.005	0.000	0.000	0.000
134	A	864	THR	0	-0.042	-0.036	27.006	-0.001	-0.001	0.000	0.000	0.000
135	A	865	GLY	0	-0.010	0.025	29.309	0.001	0.001	0.000	0.000	0.000
136	A	866	PRO	0	-0.043	-0.003	31.531	0.003	0.003	0.000	0.000	0.000
137	A	867	PRO	0	-0.002	-0.035	31.070	0.002	0.002	0.000	0.000	0.000
138	A	868	SER	0	0.016	-0.002	25.750	-0.001	-0.001	0.000	0.000	0.000
139	A	869	HIS	0	-0.007	0.001	28.859	-0.004	-0.004	0.000	0.000	0.000
140	A	870	PHE	0	0.023	0.006	24.653	0.000	0.000	0.000	0.000	0.000
141	A	871	SER	0	-0.033	-0.016	30.689	0.004	0.004	0.000	0.000	0.000
142	A	872	PRO	0	0.034	0.036	33.959	-0.003	-0.003	0.000	0.000	0.000
143	A	873	GLY	0	0.013	0.011	35.973	0.004	0.004	0.000	0.000	0.000
144	A	874	LYS	1	0.829	0.925	35.721	0.045	0.045	0.000	0.000	0.000
145	A	875	ARG	1	0.978	0.996	34.743	0.034	0.034	0.000	0.000	0.000
146	A	876	LEU	0	-0.014	-0.013	35.933	-0.002	-0.002	0.000	0.000	0.000
147	A	877	LEU	0	-0.021	-0.012	34.868	0.002	0.002	0.000	0.000	0.000
148	A	878	GLY	0	-0.004	-0.009	37.618	-0.001	-0.001	0.000	0.000	0.000
149	A	879	SER	-1	-0.956	-0.958	39.214	-0.013	-0.013	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:731:ACE )