FMO DATABASE

FMODB ID: 1753Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1478917.037026
FMO2-HF: Nuclear repulsion	1419948.24756
FMO2-HF: Total energy	-58968.789466
FMO2-MP2: Total energy	-59144.889156

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.
-200.965	-185.4	10.197	-11.207	-14.553	0.12

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 : -0.833 / q_NPA : -0.927

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	-0.025	-0.020	3.048	8.722	12.312	0.426	-1.532	-2.483	0.004
4	A	5	THR	0	-0.033	-0.040	5.523	-3.221	-3.221	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.831	-0.920	9.120	20.793	20.793	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.065	-0.042	11.996	-1.772	-1.772	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.009	0.014	7.995	-1.262	-1.262	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.019	0.011	8.485	-0.841	-0.841	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.918	0.962	10.257	-18.478	-18.478	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.033	0.005	12.041	-1.019	-1.019	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.017	-0.001	7.664	-1.080	-1.080	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.007	-0.007	11.998	-0.646	-0.646	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.016	0.004	14.454	-1.203	-1.203	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.009	0.012	14.940	-0.860	-0.860	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.028	-0.021	14.479	-0.646	-0.646	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.876	-0.940	17.177	12.130	12.130	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.016	-0.007	19.993	-0.698	-0.698	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.016	-0.007	19.874	-0.591	-0.591	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.959	0.966	20.653	-13.385	-13.385	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.064	-0.029	22.984	-0.527	-0.527	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.071	-0.033	25.180	-0.662	-0.662	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.010	0.008	26.130	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.037	0.013	23.356	0.141	0.141	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.029	0.011	23.885	0.346	0.346	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.030	-0.020	19.839	0.153	0.153	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.022	0.025	13.964	-0.222	-0.222	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.010	-0.035	17.662	0.435	0.435	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.042	0.011	16.182	0.438	0.438	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.013	0.009	17.235	0.308	0.308	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.052	0.033	18.083	0.369	0.369	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.010	0.000	12.044	0.176	0.176	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.019	-0.005	16.075	0.199	0.199	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.030	0.003	18.642	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.001	0.019	16.393	-0.428	-0.428	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.085	-0.056	13.771	0.236	0.236	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.050	-0.019	18.895	-0.383	-0.383	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.040	-0.001	22.559	-0.342	-0.342	0.000	0.000	0.000	0.000
38	A	46	THR	0	0.040	0.022	17.169	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	47	GLN	0	0.060	0.022	19.061	-0.805	-0.805	0.000	0.000	0.000	0.000
40	A	48	TYR	0	0.041	0.022	16.175	-0.511	-0.511	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.072	0.038	19.532	-0.303	-0.303	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.960	0.982	20.972	-11.620	-11.620	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.035	-0.021	22.446	-0.669	-0.669	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.003	0.002	18.817	-0.472	-0.472	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.003	-0.001	23.399	-0.377	-0.377	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.975	0.988	26.206	-10.748	-10.748	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.922	0.968	24.194	-13.445	-13.445	0.000	0.000	0.000	0.000
48	A	56	ALA	0	-0.021	-0.002	26.574	-0.225	-0.225	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.880	0.950	28.396	-9.873	-9.873	0.000	0.000	0.000	0.000
50	A	58	TYR	0	0.040	0.032	28.124	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.875	-0.936	31.365	9.326	9.326	0.000	0.000	0.000	0.000
52	A	60	TRP	0	0.011	-0.016	23.297	0.140	0.140	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.026	0.008	29.315	0.196	0.196	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.826	-0.917	31.785	9.220	9.220	0.000	0.000	0.000	0.000
55	A	63	PHE	0	0.002	-0.006	22.339	0.109	0.109	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.946	-0.982	26.947	10.639	10.639	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.948	0.970	28.001	-9.164	-9.164	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.051	-0.008	28.118	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.023	0.008	23.256	0.069	0.069	0.000	0.000	0.000	0.000
60	A	68	ASN	0	0.021	0.012	26.355	-0.211	-0.211	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.984	0.994	28.216	-9.093	-9.093	0.000	0.000	0.000	0.000
62	A	70	HIS	1	0.761	0.836	26.585	-11.016	-11.016	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.003	0.003	23.228	0.069	0.069	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.024	0.012	26.581	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.868	0.938	29.700	-9.464	-9.464	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.049	-0.003	23.795	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.000	0.001	27.969	-0.166	-0.166	0.000	0.000	0.000	0.000
68	A	76	SER	0	0.010	0.017	28.116	0.338	0.338	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.046	-0.032	26.928	0.007	0.007	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.051	-0.001	29.992	0.130	0.130	0.000	0.000	0.000	0.000
71	A	79	PRO	0	0.023	0.000	30.870	-0.195	-0.195	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.057	0.002	27.018	0.171	0.171	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.041	-0.011	22.976	-0.174	-0.174	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.930	-0.953	24.264	11.579	11.579	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.929	-0.959	19.073	14.042	14.042	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.052	-0.020	18.382	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.959	0.981	16.097	-13.085	-13.085	0.000	0.000	0.000	0.000
78	A	86	PRO	0	0.004	-0.003	12.561	-0.567	-0.567	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.024	0.028	15.649	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.040	0.003	15.917	1.051	1.051	0.000	0.000	0.000	0.000
81	A	89	GLN	0	0.052	0.010	15.133	1.205	1.205	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.012	0.014	14.575	0.897	0.897	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.041	0.015	11.451	1.531	1.531	0.000	0.000	0.000	0.000
84	A	92	GLN	0	-0.029	-0.020	10.241	3.013	3.013	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.007	0.010	10.798	1.584	1.584	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.010	0.007	7.184	1.939	1.939	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.014	-0.003	6.095	4.882	4.882	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.934	0.960	6.704	-16.863	-16.863	0.000	0.000	0.000	0.000
89	A	97	ALA	0	0.013	0.018	6.737	1.114	1.114	0.000	0.000	0.000	0.000
90	A	98	ASN	0	0.056	0.018	2.657	3.280	4.410	1.718	-0.868	-1.979	-0.006
91	A	99	LYS	1	0.931	0.979	4.220	-24.804	-24.593	-0.001	-0.020	-0.189	0.000
92	A	100	ILE	0	0.026	0.003	7.026	-0.805	-0.805	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.867	0.950	2.149	-127.719	-121.461	6.069	-6.256	-6.071	0.093
94	A	102	GLN	0	-0.048	-0.032	2.790	-20.204	-17.659	0.153	-1.333	-1.365	0.015
95	A	103	GLN	0	-0.087	-0.047	6.102	-4.921	-4.921	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.010	-0.001	9.303	-3.040	-3.040	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.895	0.957	8.679	-29.248	-29.248	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.773	-0.868	7.623	28.932	28.932	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.056	-0.042	6.489	4.947	4.947	0.000	0.000	0.000	0.000
100	A	108	TYR	0	-0.049	-0.019	4.416	4.605	4.786	-0.001	-0.014	-0.166	0.000
101	A	109	VAL	0	0.002	0.004	2.484	-8.260	-6.618	1.834	-1.180	-2.297	0.014
102	A	110	ALA	0	0.014	0.001	5.063	-5.433	-5.425	-0.001	-0.004	-0.003	0.000
103	A	111	GLN	0	-0.010	-0.041	8.818	-0.616	-0.616	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.743	-0.850	11.860	21.858	21.858	0.000	0.000	0.000	0.000
105	A	113	HIS	0	-0.003	0.001	7.444	1.657	1.657	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.014	0.009	8.579	-0.901	-0.901	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.024	-0.003	10.957	-1.570	-1.570	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.011	-0.008	12.877	-1.230	-1.230	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.019	0.018	10.610	-1.063	-1.063	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.021	-0.014	12.780	-1.441	-1.441	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.042	-0.012	15.502	-1.317	-1.317	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.984	-0.995	15.204	19.592	19.592	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.854	-0.916	16.581	15.461	15.461	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.066	-0.037	18.314	-0.207	-0.207	0.000	0.000	0.000	0.000
115	A	123	SER	0	-0.027	-0.029	20.483	-0.521	-0.521	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.013	0.000	18.261	-0.535	-0.535	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.914	0.953	20.881	-14.751	-14.751	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.899	-0.946	23.348	11.211	11.211	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.012	-0.003	23.254	-0.455	-0.455	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.002	-0.011	21.035	-0.280	-0.280	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.978	0.991	26.208	-10.490	-10.490	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.866	-0.902	29.111	9.743	9.743	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.036	-0.019	28.759	-0.310	-0.310	0.000	0.000	0.000	0.000
124	A	132	GLY	0	-0.009	0.016	30.628	-0.253	-0.253	0.000	0.000	0.000	0.000
125	A	133	MET	0	-0.091	-0.038	27.713	0.147	0.147	0.000	0.000	0.000	0.000
126	A	134	SER	0	0.015	0.007	27.946	0.299	0.299	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.037	-0.003	21.660	0.258	0.258	0.000	0.000	0.000	0.000
128	A	136	ASP	-1	-0.924	-0.957	23.029	13.733	13.733	0.000	0.000	0.000	0.000
129	A	137	THR	0	0.016	0.006	24.314	0.200	0.200	0.000	0.000	0.000	0.000
130	A	138	ILE	0	0.006	-0.003	21.165	0.153	0.153	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.970	0.977	18.596	-15.805	-15.805	0.000	0.000	0.000	0.000
132	A	140	THR	0	0.019	0.016	20.253	0.728	0.728	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.011	0.000	22.341	0.078	0.078	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.045	-0.027	17.086	0.188	0.188	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.041	-0.017	17.824	0.795	0.795	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.935	-0.974	18.872	13.085	13.085	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.120	-0.042	18.195	-0.321	-0.321	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.807	0.852	14.727	-20.913	-20.913	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.036	0.030	18.756	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.037	-0.024	18.033	0.452	0.452	0.000	0.000	0.000	0.000
141	A	149	GLN	0	-0.045	-0.015	17.094	0.846	0.846	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.955	0.991	11.475	-23.068	-23.068	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.003	-0.005	9.201	-0.972	-0.972	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.919	-0.979	9.392	26.453	26.453	0.000	0.000	0.000	0.000
145	A	153	SER	0	0.035	0.010	11.347	-0.866	-0.866	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.953	0.977	7.338	-28.302	-28.302	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.000	-0.016	11.260	-0.456	-0.456	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.024	0.003	12.195	-1.256	-1.256	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.776	-0.867	11.795	24.634	24.634	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.018	-0.002	13.855	-1.104	-1.104	0.000	0.000	0.000	0.000

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