FMO DATABASE

FMODB ID: QYN9Y

Calculation Name: 4UA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UA2

Chain ID: A

ChEMBL ID:

UniProt ID: Q799U3

Base Structure: X-ray

Registration Date: 2023-06-22

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1032024.798322
FMO2-HF: Nuclear repulsion	976790.564104
FMO2-HF: Total energy	-55234.234219
FMO2-MP2: Total energy	-55389.481725

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:4:ARG)

Summations of interaction energy for fragment #1(A:4:ARG)

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.
-117.186	-105.481	39.917	-20.403	-31.215	-0.191

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.909

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

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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	6	GLY	0	-0.007	-0.008	3.637	-0.660	0.982	0.000	-0.705	-0.936	0.002
4	A	7	GLU	-1	-0.714	-0.847	1.931	-91.603	-89.550	12.305	-5.935	-8.423	-0.075
5	A	8	LEU	0	-0.034	-0.007	2.682	-4.392	-2.332	1.023	-0.818	-2.265	0.001
6	A	9	ALA	0	-0.017	-0.024	3.590	6.751	7.086	0.030	-0.055	-0.310	0.000
7	A	10	ASP	-1	-0.847	-0.911	6.373	-27.289	-27.289	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.856	0.945	3.748	48.183	48.483	0.000	-0.047	-0.252	0.000
9	A	12	CYS	0	-0.048	0.009	5.872	2.063	2.063	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.035	0.014	8.212	2.070	2.070	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.003	0.005	9.605	2.959	2.959	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.064	0.038	10.473	-2.547	-2.547	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.890	0.906	8.045	29.326	29.326	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.798	-0.845	10.681	-17.764	-17.764	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.043	-0.014	13.794	0.143	0.143	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.023	0.032	7.304	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.931	0.929	10.079	20.435	20.435	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.055	0.010	12.117	1.136	1.136	0.000	0.000	0.000	0.000
19	A	22	TYR	0	0.015	-0.007	11.897	0.644	0.644	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.865	-0.904	9.278	-27.510	-27.510	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.775	0.853	13.460	18.446	18.446	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.032	-0.015	16.451	0.787	0.787	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.038	0.040	16.202	0.787	0.787	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.029	-0.002	14.731	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.065	-0.032	8.634	-1.277	-1.277	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.058	0.033	9.981	0.587	0.587	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.895	-0.942	10.375	-22.808	-22.808	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.057	-0.014	6.258	-1.217	-1.217	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.726	-0.844	8.304	-21.273	-21.273	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.782	0.850	6.754	23.686	23.686	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.019	-0.018	8.558	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.747	-0.838	11.281	-17.775	-17.775	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.824	0.891	10.594	16.383	16.383	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.010	0.005	9.401	0.688	0.688	0.000	0.000	0.000	0.000
35	A	38	TYR	0	-0.100	-0.048	7.843	-3.032	-3.032	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.832	0.883	2.287	54.255	54.911	5.701	-1.457	-4.899	-0.002
37	A	40	MET	0	0.010	0.020	2.200	-7.241	-7.680	5.860	-1.963	-3.457	-0.004
38	A	41	TYR	0	-0.043	-0.063	2.552	-24.750	-18.922	2.033	-3.305	-4.556	-0.029
39	A	42	SER	0	0.087	0.051	1.858	-43.396	-45.535	12.578	-5.572	-4.867	-0.079
40	A	43	GLN	0	0.056	0.014	3.481	-11.497	-10.909	0.008	-0.284	-0.312	-0.002
41	A	44	GLN	0	0.061	0.031	5.123	0.998	1.033	-0.001	0.000	-0.034	0.000
42	A	45	THR	0	0.017	-0.008	4.350	4.182	4.258	-0.001	-0.001	-0.074	0.000
43	A	46	VAL	0	-0.049	-0.023	2.548	-0.946	-0.274	0.382	-0.260	-0.794	-0.003
44	A	47	ASP	-1	-0.852	-0.922	5.333	-27.584	-27.546	-0.001	-0.001	-0.036	0.000
45	A	48	ARG	1	0.745	0.821	8.876	24.086	24.086	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.011	0.000	6.749	2.105	2.105	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.003	-0.004	9.071	1.570	1.570	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.006	0.007	10.731	2.065	2.065	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.005	-0.003	12.046	1.392	1.392	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.888	0.953	12.317	22.978	22.978	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.925	0.950	14.518	16.819	16.819	0.000	0.000	0.000	0.000
52	A	55	MET	0	0.000	-0.001	16.556	1.235	1.235	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.029	0.012	17.840	0.139	0.139	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.903	-0.944	16.731	-16.755	-16.755	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.074	-0.030	20.320	0.784	0.784	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.027	-0.008	22.738	0.660	0.660	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.009	0.016	21.656	0.411	0.411	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.017	-0.047	22.272	-0.515	-0.515	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.021	-0.014	18.146	-0.280	-0.280	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.026	0.017	20.973	-0.708	-0.708	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.760	-0.847	23.423	-11.729	-11.729	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.016	-0.008	17.188	-0.173	-0.173	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.810	-0.902	19.112	-15.365	-15.365	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.817	0.901	20.151	11.112	11.112	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.018	-0.012	20.528	0.121	0.121	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.041	-0.025	14.858	-0.315	-0.315	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.060	0.033	18.278	-0.392	-0.392	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.003	-0.002	20.903	0.256	0.256	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.092	-0.037	15.054	0.039	0.039	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.806	-0.857	15.757	-19.401	-19.401	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.871	0.938	18.443	13.968	13.968	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.820	-0.916	21.906	-12.425	-12.425	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.805	-0.878	23.469	-10.023	-10.023	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.021	0.015	26.693	0.367	0.367	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.811	0.903	20.366	14.821	14.821	0.000	0.000	0.000	0.000
76	A	79	CYS	0	-0.027	-0.014	24.463	-0.193	-0.193	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.789	0.870	26.986	10.241	10.241	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.867	-0.928	30.457	-9.346	-9.346	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.014	-0.007	25.579	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.009	0.013	30.196	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.809	-0.907	33.198	-8.690	-8.690	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.016	-0.013	25.257	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.051	-0.046	28.260	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.029	0.013	30.455	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.007	-0.002	32.373	0.042	0.042	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.808	0.910	27.160	10.590	10.590	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.013	-0.008	30.013	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.890	-0.937	31.449	-8.277	-8.277	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.895	-0.948	30.683	-9.750	-9.750	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.072	-0.049	25.785	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.006	-0.006	30.119	-0.278	-0.278	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.918	0.951	33.119	8.286	8.286	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.870	0.928	26.473	11.452	11.452	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.005	-0.006	28.481	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.875	-0.926	31.790	-8.177	-8.177	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.816	-0.889	34.560	-8.219	-8.219	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.000	-0.005	28.714	0.074	0.074	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.849	0.916	31.496	9.723	9.723	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.797	0.886	34.654	8.201	8.201	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.007	0.004	34.332	0.153	0.153	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.822	-0.891	31.896	-9.502	-9.502	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.986	0.977	34.908	8.226	8.226	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.022	0.003	38.317	0.189	0.189	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.003	-0.007	33.608	0.106	0.106	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.041	-0.018	34.121	0.097	0.097	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.781	-0.867	38.347	-6.952	-6.952	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.043	-0.023	39.477	0.176	0.176	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.944	0.963	36.175	8.412	8.412	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.941	-0.966	40.187	-7.358	-7.358	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.745	0.845	43.053	7.030	7.030	0.000	0.000	0.000	0.000
111	A	114	CYS	0	-0.044	0.002	41.989	0.116	0.116	0.000	0.000	0.000	0.000
112	A	115	PRO	0	-0.002	-0.017	44.095	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.791	-0.907	40.531	-7.332	-7.332	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.033	0.000	40.610	-0.263	-0.263	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.797	0.894	41.917	6.948	6.948	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.850	-0.924	42.374	-7.239	-7.239	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.021	-0.005	40.463	-0.175	-0.175	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.086	-0.056	38.873	-0.226	-0.226	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.915	-0.945	37.522	-8.391	-8.391	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.075	-0.021	35.154	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.002	0.004	31.656	-0.121	-0.121	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.012	-0.008	30.247	-0.199	-0.199	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.021	-0.002	25.357	-0.301	-0.301	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.864	-0.963	26.064	-10.780	-10.780	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.057	-0.010	26.464	-0.165	-0.165	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.053	-0.030	23.143	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.080	-0.010	20.157	-0.598	-0.598	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)