FMO DATABASE

FMODB ID: 85G6Y

Calculation Name: 5U2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U2L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1D8

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	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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1485247.518674
FMO2-HF: Nuclear repulsion	1426277.840312
FMO2-HF: Total energy	-58969.678362
FMO2-MP2: Total energy	-59145.799952

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-216.762	-219.053	34.801	-16.516	-15.992	0.161

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.774 / q_NPA : -0.866

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	4	PHE	0	-0.011	-0.004	3.265	7.044	10.550	0.142	-1.590	-2.058	0.002
4	A	5	THR	0	-0.028	-0.039	5.890	-2.793	-2.793	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.847	-0.917	9.502	20.008	20.008	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.095	-0.068	12.406	-2.485	-2.485	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.021	0.021	8.189	-1.214	-1.214	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.026	0.016	8.889	-0.893	-0.893	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.896	0.947	10.761	-19.381	-19.381	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.043	-0.010	12.357	-0.930	-0.930	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.028	0.003	8.053	-0.991	-0.991	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.011	0.011	12.436	-0.422	-0.422	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.016	0.004	15.002	-0.723	-0.723	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.002	0.014	15.349	-0.799	-0.799	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.039	-0.039	14.802	-0.545	-0.545	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.834	-0.904	17.401	11.764	11.764	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	-0.014	20.388	-0.651	-0.651	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.028	-0.014	19.965	-0.553	-0.553	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.903	0.946	21.425	-12.619	-12.619	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.078	-0.053	23.398	-0.644	-0.644	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.078	-0.050	25.468	-0.651	-0.651	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.019	-0.010	26.346	-0.267	-0.267	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.012	-0.005	23.444	0.121	0.121	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.034	0.012	23.722	0.376	0.376	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.041	-0.024	19.736	0.392	0.392	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.015	0.026	14.259	-0.263	-0.263	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.004	-0.018	17.460	0.451	0.451	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.001	-0.012	16.522	0.405	0.405	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.014	0.005	17.577	0.309	0.309	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.078	0.046	18.216	0.296	0.296	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.001	-0.005	12.416	0.183	0.183	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.027	-0.013	16.211	0.223	0.223	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.022	0.004	18.833	-0.223	-0.223	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.001	0.017	16.644	-0.400	-0.400	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.068	-0.044	14.022	0.220	0.220	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.022	-0.010	19.340	-0.444	-0.444	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.065	-0.013	22.823	-0.367	-0.367	0.000	0.000	0.000	0.000
38	A	46	THR	0	0.067	0.036	17.564	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	47	GLN	0	0.070	0.022	19.609	-0.788	-0.788	0.000	0.000	0.000	0.000
40	A	48	TYR	0	0.007	0.002	16.288	-0.752	-0.752	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.065	0.033	19.648	-0.336	-0.336	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.930	0.962	21.167	-11.782	-11.782	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.022	-0.023	23.073	-0.658	-0.658	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.003	0.006	19.352	-0.431	-0.431	0.000	0.000	0.000	0.000
45	A	53	VAL	0	-0.011	-0.015	23.912	-0.359	-0.359	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.805	0.892	26.446	-10.183	-10.183	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.876	0.932	24.576	-13.416	-13.416	0.000	0.000	0.000	0.000
48	A	56	ALA	0	-0.013	0.004	27.057	-0.282	-0.282	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.861	0.929	28.985	-10.061	-10.061	0.000	0.000	0.000	0.000
50	A	58	TYR	0	0.048	0.041	27.808	-0.363	-0.363	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.755	-0.872	31.471	9.538	9.538	0.000	0.000	0.000	0.000
52	A	60	TRP	0	0.008	0.000	23.420	0.159	0.159	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.039	0.010	29.402	0.186	0.186	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.832	-0.905	32.072	9.023	9.023	0.000	0.000	0.000	0.000
55	A	63	PHE	0	0.026	0.006	22.335	0.102	0.102	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.872	-0.941	27.166	10.184	10.184	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.892	0.935	28.214	-8.999	-8.999	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.060	-0.017	28.707	-0.204	-0.204	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.021	0.003	23.378	0.072	0.072	0.000	0.000	0.000	0.000
60	A	68	ASN	0	-0.039	-0.017	26.479	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.963	0.981	28.464	-8.896	-8.896	0.000	0.000	0.000	0.000
62	A	70	HIS	1	0.784	0.866	27.126	-10.721	-10.721	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.020	0.017	23.371	0.075	0.075	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.029	0.025	26.601	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.862	0.933	29.361	-9.386	-9.386	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.033	0.003	23.553	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.014	-0.011	27.776	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	76	SER	0	0.019	0.037	27.939	0.332	0.332	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.048	-0.038	27.260	0.053	0.053	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.024	-0.001	30.227	0.086	0.086	0.000	0.000	0.000	0.000
71	A	79	PRO	0	0.046	0.018	30.809	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.040	0.006	27.546	0.173	0.173	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.035	-0.004	23.317	-0.152	-0.152	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.922	-0.947	23.988	11.349	11.349	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.809	-0.860	18.966	13.845	13.845	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.001	0.001	18.448	-0.216	-0.216	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.833	0.874	15.857	-12.961	-12.961	0.000	0.000	0.000	0.000
78	A	86	PRO	0	-0.003	-0.012	12.350	-0.570	-0.570	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.056	0.040	15.513	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.006	-0.009	15.836	1.194	1.194	0.000	0.000	0.000	0.000
81	A	89	GLN	0	0.046	0.022	15.393	1.205	1.205	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.027	0.026	14.455	0.965	0.965	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.048	0.023	11.388	1.474	1.474	0.000	0.000	0.000	0.000
84	A	92	GLN	0	-0.011	-0.001	10.659	3.144	3.144	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.024	-0.007	11.087	1.505	1.505	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.016	0.008	7.578	1.819	1.819	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.026	-0.020	6.634	4.522	4.522	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.872	0.913	6.729	-16.614	-16.614	0.000	0.000	0.000	0.000
89	A	97	ALA	0	0.001	0.016	7.227	1.315	1.315	0.000	0.000	0.000	0.000
90	A	98	ASN	0	0.043	0.007	2.498	0.409	1.594	1.367	-0.655	-1.898	-0.003
91	A	99	LYS	1	0.941	0.979	3.940	-25.639	-25.427	-0.001	0.003	-0.214	0.000
92	A	100	ILE	0	0.031	0.003	6.605	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.834	0.919	1.746	-130.287	-136.573	20.562	-8.156	-6.119	0.097
94	A	102	GLN	0	-0.049	-0.045	1.787	-32.180	-34.828	12.196	-5.358	-4.189	0.061
95	A	103	GLN	0	-0.085	-0.044	5.567	-4.690	-4.709	-0.001	0.000	0.020	0.000
96	A	104	GLN	0	0.002	0.000	9.181	-3.211	-3.211	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.843	0.931	7.675	-31.874	-31.874	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.771	-0.870	7.571	29.354	29.354	0.000	0.000	0.000	0.000
99	A	107	SER	0	0.002	-0.005	6.062	7.845	7.845	0.000	0.000	0.000	0.000
100	A	108	TYR	0	-0.085	-0.030	4.620	10.528	10.740	-0.001	-0.010	-0.200	0.000
101	A	109	VAL	0	-0.026	-0.014	2.658	-5.625	-4.078	0.537	-0.750	-1.334	0.004
102	A	110	ALA	0	0.029	0.007	5.522	-4.713	-4.713	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.023	-0.047	9.171	-0.699	-0.699	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.746	-0.832	12.030	21.102	21.102	0.000	0.000	0.000	0.000
105	A	113	HIS	0	0.024	0.008	8.027	0.993	0.993	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.011	0.010	8.856	-0.861	-0.861	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.001	0.010	11.369	-1.446	-1.446	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.001	-0.009	12.772	-1.102	-1.102	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.033	0.021	10.845	-1.100	-1.100	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.002	0.001	13.006	-1.305	-1.305	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.042	-0.019	15.867	-1.065	-1.065	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.872	-0.926	15.463	19.213	19.213	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.806	-0.891	17.017	14.645	14.645	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.068	-0.058	18.636	0.022	0.022	0.000	0.000	0.000	0.000
115	A	123	SER	0	-0.023	-0.028	20.928	-0.437	-0.437	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.013	0.010	18.487	-0.470	-0.470	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.832	0.922	20.805	-14.506	-14.506	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.839	-0.913	23.628	10.931	10.931	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.004	0.004	24.257	-0.449	-0.449	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.005	-0.015	21.047	-0.221	-0.221	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.956	0.986	26.414	-10.497	-10.497	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.862	-0.913	29.267	9.526	9.526	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.027	-0.012	28.768	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	132	GLY	0	-0.009	0.012	30.809	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	133	MET	0	-0.088	-0.035	27.770	0.139	0.139	0.000	0.000	0.000	0.000
126	A	134	SER	0	0.021	0.007	27.772	0.360	0.360	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.031	0.000	21.589	0.255	0.255	0.000	0.000	0.000	0.000
128	A	136	ASP	-1	-0.883	-0.935	22.704	13.263	13.263	0.000	0.000	0.000	0.000
129	A	137	THR	0	0.003	0.007	23.814	0.202	0.202	0.000	0.000	0.000	0.000
130	A	138	ILE	0	-0.008	-0.001	21.059	0.167	0.167	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.841	0.924	16.411	-17.714	-17.714	0.000	0.000	0.000	0.000
132	A	140	THR	0	0.004	0.001	20.056	0.721	0.721	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.008	-0.007	22.162	0.160	0.160	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.019	-0.017	17.685	0.157	0.157	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.030	-0.007	17.275	0.771	0.771	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.855	-0.940	18.826	12.834	12.834	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.107	-0.038	19.361	-0.397	-0.397	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.818	0.867	15.152	-20.487	-20.487	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.053	0.041	19.083	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.086	-0.059	17.575	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	149	GLN	0	-0.041	-0.005	17.273	0.874	0.874	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.881	0.952	10.735	-24.385	-24.385	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.009	-0.017	9.890	-1.209	-1.209	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.857	-0.945	9.290	28.105	28.105	0.000	0.000	0.000	0.000
145	A	153	SER	0	0.019	0.003	11.064	-0.827	-0.827	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.829	0.875	7.881	-29.989	-29.989	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.017	-0.016	11.533	0.097	0.097	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.006	0.014	12.694	-1.236	-1.236	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.743	-0.833	11.953	24.103	24.103	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.030	0.008	14.124	-1.244	-1.244	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)