FMO DATABASE

FMODB ID: R9Y38

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1031992.316481
FMO2-HF: Nuclear repulsion	976758.731416
FMO2-HF: Total energy	-55233.585065
FMO2-MP2: Total energy	-55388.829481

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.
-105.121	-92.52	38.348	-20.124	-30.822	-0.176

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 : 0.878 / q_NPA : 0.925

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	-0.023	-0.012	3.588	-0.866	0.786	0.001	-0.712	-0.942	0.002
4	A	7	GLU	-1	-0.682	-0.845	2.265	-76.796	-72.009	6.959	-4.673	-7.074	-0.054
5	A	8	LEU	0	-0.055	-0.017	2.519	-5.140	-3.165	1.872	-1.056	-2.790	0.000
6	A	9	ALA	0	-0.012	-0.020	3.518	6.891	7.233	0.043	-0.039	-0.346	0.000
7	A	10	ASP	-1	-0.889	-0.944	6.266	-28.295	-28.295	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.851	0.939	3.717	47.896	48.229	0.001	-0.059	-0.275	0.000
9	A	12	CYS	0	-0.041	0.020	5.745	2.539	2.539	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.028	0.003	8.159	2.252	2.252	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.010	0.003	9.623	2.903	2.903	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.069	0.063	10.440	-2.657	-2.657	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.945	0.957	7.944	29.350	29.350	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.819	-0.859	10.681	-17.836	-17.836	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.053	-0.035	13.641	0.084	0.084	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.027	0.033	7.280	0.072	0.072	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.925	0.927	10.188	20.407	20.407	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.062	0.009	12.184	1.187	1.187	0.000	0.000	0.000	0.000
19	A	22	TYR	0	0.028	0.001	11.911	0.763	0.763	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.863	-0.901	9.436	-27.741	-27.741	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.773	0.849	13.512	18.488	18.488	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.038	-0.016	16.505	0.795	0.795	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.041	0.042	16.160	0.789	0.789	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.035	-0.005	14.539	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.062	-0.034	8.964	-1.227	-1.227	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.061	0.032	9.870	0.684	0.684	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.893	-0.938	10.331	-22.794	-22.794	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.060	-0.016	6.260	-1.303	-1.303	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.736	-0.844	8.381	-21.066	-21.066	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.772	0.841	6.885	23.366	23.366	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.008	-0.013	8.527	-0.270	-0.270	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.770	-0.859	11.283	-17.814	-17.814	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.822	0.889	10.705	16.375	16.375	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.029	0.023	9.777	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	38	TYR	0	-0.088	-0.040	8.070	-3.112	-3.112	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.820	0.876	2.390	52.878	53.619	5.724	-1.482	-4.983	-0.004
37	A	40	MET	0	0.016	0.025	2.263	-5.486	-7.193	7.538	-2.305	-3.526	-0.004
38	A	41	TYR	0	-0.028	-0.057	2.573	-24.530	-18.554	1.463	-3.104	-4.334	-0.027
39	A	42	SER	0	0.082	0.047	1.810	-44.282	-47.307	13.955	-5.944	-4.986	-0.082
40	A	43	GLN	0	0.103	0.026	3.357	-10.812	-10.076	0.017	-0.384	-0.368	-0.003
41	A	44	GLN	0	0.058	0.031	5.004	0.640	0.676	-0.001	0.000	-0.034	0.000
42	A	45	THR	0	-0.001	0.010	4.250	3.973	4.062	-0.001	-0.004	-0.083	0.000
43	A	46	VAL	0	-0.030	-0.025	2.463	-1.733	-1.110	0.778	-0.358	-1.043	-0.004
44	A	47	ASP	-1	-0.890	-0.945	5.133	-26.760	-26.717	-0.001	-0.004	-0.038	0.000
45	A	48	ARG	1	0.745	0.854	8.670	24.322	24.322	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.014	0.000	6.643	2.169	2.169	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.008	-0.001	8.899	1.602	1.602	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.002	0.006	10.576	2.118	2.118	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.006	-0.006	12.020	1.401	1.401	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.899	0.961	12.247	23.435	23.435	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.932	0.967	14.395	16.880	16.880	0.000	0.000	0.000	0.000
52	A	55	MET	0	0.007	-0.002	16.420	1.220	1.220	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.023	0.008	17.703	0.155	0.155	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.943	-0.974	16.963	-16.597	-16.597	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.093	-0.041	20.207	0.778	0.778	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.026	-0.011	22.603	0.606	0.606	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.007	0.014	21.499	0.413	0.413	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.003	-0.002	22.133	-0.538	-0.538	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.037	-0.010	18.163	-0.251	-0.251	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.032	0.021	20.878	-0.677	-0.677	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.824	-0.901	23.359	-11.763	-11.763	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.012	-0.007	16.960	-0.160	-0.160	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.852	-0.931	19.041	-15.497	-15.497	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.839	0.909	20.082	11.153	11.153	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.036	-0.021	20.322	0.129	0.129	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.047	-0.029	14.857	-0.352	-0.352	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.069	0.030	18.181	-0.384	-0.384	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.007	-0.002	20.810	0.275	0.275	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.101	-0.038	14.922	0.048	0.048	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.819	-0.890	15.762	-19.236	-19.236	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.869	0.937	18.339	13.940	13.940	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.835	-0.924	21.642	-12.657	-12.657	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.820	-0.898	23.373	-10.023	-10.023	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.016	0.012	26.584	0.366	0.366	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.869	0.943	20.656	14.674	14.674	0.000	0.000	0.000	0.000
76	A	79	CYS	0	-0.030	-0.019	24.387	-0.189	-0.189	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.809	0.899	26.891	10.249	10.249	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.857	-0.922	30.369	-9.424	-9.424	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.014	-0.013	25.795	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.006	0.021	30.102	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.795	-0.878	33.100	-8.677	-8.677	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.022	-0.012	25.231	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.080	-0.077	28.256	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.041	0.012	30.255	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.011	-0.004	32.104	0.039	0.039	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.857	0.920	26.944	10.800	10.800	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.012	-0.007	29.829	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.901	-0.938	31.259	-8.310	-8.310	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.919	-0.964	30.604	-9.646	-9.646	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.076	-0.046	25.726	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.004	0.008	29.949	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.966	0.992	32.946	8.335	8.335	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.936	0.968	26.577	11.142	11.142	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.006	-0.005	28.691	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.919	-0.966	31.636	-8.183	-8.183	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.887	-0.945	34.212	-8.351	-8.351	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.009	-0.014	28.584	0.076	0.076	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.987	1.000	32.573	9.457	9.457	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.818	0.906	34.520	8.249	8.249	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.003	0.002	33.960	0.159	0.159	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.920	-0.954	31.491	-9.697	-9.697	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.970	0.968	34.801	8.211	8.211	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.028	0.000	38.207	0.193	0.193	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.000	-0.009	33.383	0.112	0.112	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.046	-0.017	34.022	0.127	0.127	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.787	-0.891	38.230	-7.001	-7.001	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.058	-0.028	39.503	0.180	0.180	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.971	0.983	35.880	8.636	8.636	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.945	-0.980	40.107	-7.302	-7.302	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.751	0.872	42.985	7.010	7.010	0.000	0.000	0.000	0.000
111	A	114	CYS	0	-0.050	-0.002	41.826	0.118	0.118	0.000	0.000	0.000	0.000
112	A	115	PRO	0	-0.011	-0.018	43.919	0.009	0.009	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.783	-0.904	40.405	-7.403	-7.403	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.033	-0.002	40.324	-0.279	-0.279	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.814	0.903	41.763	6.935	6.935	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.874	-0.934	42.116	-7.277	-7.277	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.005	0.002	40.374	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.088	-0.062	38.775	-0.221	-0.221	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.903	-0.935	37.423	-8.394	-8.394	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.092	-0.032	36.240	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.001	0.003	31.597	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.017	0.012	30.030	-0.195	-0.195	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.011	-0.001	25.262	-0.293	-0.293	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.868	-0.960	25.947	-10.888	-10.888	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.058	-0.023	26.309	-0.155	-0.155	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.054	-0.032	22.917	-0.213	-0.213	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.087	-0.012	20.363	-0.622	-0.622	0.000	0.000	0.000	0.000

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