FMO DATABASE

FMODB ID: G6841

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1479963.668338
FMO2-HF: Nuclear repulsion	1420994.216299
FMO2-HF: Total energy	-58969.452039
FMO2-MP2: Total energy	-59145.564437

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.
-218.784	-216.514	28.102	-14.99	-15.379	0.16

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 : -0.792 / q_NPA : -0.886

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	-0.031	-0.013	2.887	7.173	10.689	0.479	-1.543	-2.451	0.003
4	A	5	THR	0	-0.024	-0.038	5.638	-2.816	-2.816	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.824	-0.911	9.195	20.393	20.393	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.089	-0.068	12.126	-2.008	-2.008	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.012	0.015	8.083	-1.216	-1.216	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.018	0.011	8.577	-0.820	-0.820	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.928	0.969	10.445	-18.450	-18.450	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.033	0.003	12.199	-0.961	-0.961	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.017	0.000	7.857	-1.012	-1.012	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.009	-0.003	12.174	-0.423	-0.423	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.012	0.002	14.666	-0.929	-0.929	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.005	0.013	15.071	-0.832	-0.832	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.034	-0.029	14.647	-0.585	-0.585	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.837	-0.911	17.295	11.839	11.839	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.020	-0.008	20.166	-0.679	-0.679	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.014	-0.008	19.940	-0.562	-0.562	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.952	0.964	20.896	-12.970	-12.970	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.088	-0.050	23.113	-0.615	-0.615	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.075	-0.047	25.283	-0.656	-0.656	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.017	0.002	26.248	-0.276	-0.276	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.035	0.012	23.491	0.119	0.119	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.028	0.011	23.984	0.307	0.307	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.027	-0.020	19.906	0.369	0.369	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.008	0.018	14.129	-0.208	-0.208	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.001	-0.019	17.703	0.384	0.384	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.037	0.006	16.563	0.422	0.422	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.004	0.002	17.609	0.302	0.302	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.068	0.034	18.186	0.343	0.343	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.008	-0.002	12.178	0.170	0.170	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.024	-0.007	16.174	0.199	0.199	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.029	0.004	18.707	-0.203	-0.203	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.003	0.020	16.488	-0.418	-0.418	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.075	-0.052	13.788	0.228	0.228	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.055	-0.021	18.975	-0.367	-0.367	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.039	-0.003	22.652	-0.293	-0.293	0.000	0.000	0.000	0.000
38	A	46	THR	0	0.043	0.033	17.250	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	47	GLN	0	0.062	0.018	19.142	-0.885	-0.885	0.000	0.000	0.000	0.000
40	A	48	TYR	0	-0.007	-0.016	16.136	-0.721	-0.721	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.063	0.031	19.495	-0.279	-0.279	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.962	0.981	20.984	-11.568	-11.568	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.025	-0.022	22.709	-0.619	-0.619	0.000	0.000	0.000	0.000
44	A	52	LEU	0	0.006	0.010	19.111	-0.455	-0.455	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.000	-0.007	23.674	-0.380	-0.380	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.828	0.901	26.264	-10.302	-10.302	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.891	0.940	24.538	-13.455	-13.455	0.000	0.000	0.000	0.000
48	A	56	ALA	0	-0.035	-0.008	26.879	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.877	0.946	28.810	-9.887	-9.887	0.000	0.000	0.000	0.000
50	A	58	TYR	0	0.048	0.033	28.185	-0.327	-0.327	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.770	-0.880	31.370	9.560	9.560	0.000	0.000	0.000	0.000
52	A	60	TRP	0	0.024	0.006	23.203	0.162	0.162	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.027	0.008	29.354	0.182	0.182	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.821	-0.905	31.834	9.099	9.099	0.000	0.000	0.000	0.000
55	A	63	PHE	0	0.011	0.000	22.333	0.096	0.096	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.897	-0.954	27.012	10.400	10.400	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.906	0.941	28.064	-9.095	-9.095	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.058	-0.018	28.488	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.018	0.006	23.261	0.068	0.068	0.000	0.000	0.000	0.000
60	A	68	ASN	0	-0.035	-0.015	26.424	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.986	0.993	28.315	-9.000	-9.000	0.000	0.000	0.000	0.000
62	A	70	HIS	1	0.774	0.854	26.970	-10.834	-10.834	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.006	0.011	23.430	0.075	0.075	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.036	0.029	26.694	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.866	0.937	29.822	-9.349	-9.349	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.051	-0.004	23.828	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.002	0.000	28.064	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	76	SER	0	0.019	0.022	28.186	0.322	0.322	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.058	-0.041	27.019	0.032	0.032	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.039	0.005	30.090	0.115	0.115	0.000	0.000	0.000	0.000
71	A	79	PRO	0	0.033	0.006	30.983	-0.190	-0.190	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.050	0.001	27.103	0.160	0.160	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.038	-0.009	23.103	-0.166	-0.166	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.935	-0.953	24.329	11.272	11.272	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.847	-0.898	19.282	13.879	13.879	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.039	-0.009	18.239	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.867	0.907	16.197	-12.981	-12.981	0.000	0.000	0.000	0.000
78	A	86	PRO	0	-0.008	-0.009	12.559	-0.527	-0.527	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.050	0.041	15.707	0.017	0.017	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.026	0.000	16.099	1.134	1.134	0.000	0.000	0.000	0.000
81	A	89	GLN	0	0.039	0.003	15.378	1.153	1.153	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.025	0.023	14.838	0.915	0.915	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.044	0.015	11.666	1.462	1.462	0.000	0.000	0.000	0.000
84	A	92	GLN	0	-0.013	-0.006	10.503	3.235	3.235	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.021	0.002	11.002	1.585	1.585	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.015	0.010	7.484	1.926	1.926	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.015	-0.011	6.384	4.643	4.643	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.873	0.917	6.771	-16.772	-16.772	0.000	0.000	0.000	0.000
89	A	97	ALA	0	-0.002	0.012	7.092	1.262	1.262	0.000	0.000	0.000	0.000
90	A	98	ASN	0	0.045	0.013	2.780	1.004	2.224	0.973	-0.591	-1.601	-0.003
91	A	99	LYS	1	0.938	0.984	4.279	-25.363	-25.165	-0.001	-0.011	-0.186	0.000
92	A	100	ILE	0	0.028	0.005	6.983	-0.631	-0.631	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.851	0.924	1.755	-135.197	-140.851	21.118	-8.982	-6.482	0.108
94	A	102	GLN	0	-0.070	-0.046	1.976	-29.940	-28.813	5.018	-3.074	-3.071	0.046
95	A	103	GLN	0	-0.073	-0.044	5.887	-4.277	-4.277	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.031	-0.010	9.106	-3.463	-3.463	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.894	0.957	8.393	-30.256	-30.256	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.774	-0.868	7.768	28.959	28.959	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.025	-0.027	6.367	6.868	6.868	0.000	0.000	0.000	0.000
100	A	108	TYR	0	-0.072	-0.024	4.539	6.444	6.616	-0.001	-0.011	-0.160	0.000
101	A	109	VAL	0	-0.013	-0.008	2.835	-5.880	-4.189	0.516	-0.778	-1.428	0.006
102	A	110	ALA	0	0.026	0.010	5.474	-4.803	-4.803	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.005	-0.045	9.052	-0.670	-0.670	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.737	-0.830	11.874	21.226	21.226	0.000	0.000	0.000	0.000
105	A	113	HIS	0	0.011	0.004	7.806	1.636	1.636	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.013	0.010	8.552	-0.849	-0.849	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.011	0.004	11.163	-1.480	-1.480	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.005	-0.010	13.013	-1.159	-1.159	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.006	0.007	10.833	-1.047	-1.047	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.010	-0.006	12.994	-1.355	-1.355	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.031	-0.009	15.788	-1.199	-1.199	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.907	-0.953	15.453	19.197	19.197	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.819	-0.900	16.856	15.173	15.173	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.077	-0.062	18.547	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	123	SER	0	-0.012	-0.016	20.771	-0.505	-0.505	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.001	-0.003	18.466	-0.511	-0.511	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.868	0.942	21.168	-14.620	-14.620	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.876	-0.927	23.597	11.175	11.175	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.002	0.000	23.893	-0.452	-0.452	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.011	-0.006	21.254	-0.271	-0.271	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.981	0.991	26.496	-10.408	-10.408	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.874	-0.914	29.374	9.673	9.673	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.031	-0.017	29.012	-0.307	-0.307	0.000	0.000	0.000	0.000
124	A	132	GLY	0	-0.016	0.013	30.942	-0.251	-0.251	0.000	0.000	0.000	0.000
125	A	133	MET	0	-0.091	-0.034	27.976	0.136	0.136	0.000	0.000	0.000	0.000
126	A	134	SER	0	0.015	0.008	28.185	0.302	0.302	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.036	-0.004	21.832	0.248	0.248	0.000	0.000	0.000	0.000
128	A	136	ASP	-1	-0.907	-0.946	23.208	13.506	13.506	0.000	0.000	0.000	0.000
129	A	137	THR	0	0.000	-0.001	24.388	0.171	0.171	0.000	0.000	0.000	0.000
130	A	138	ILE	0	0.002	-0.001	21.394	0.155	0.155	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.920	0.966	17.427	-17.197	-17.197	0.000	0.000	0.000	0.000
132	A	140	THR	0	0.012	0.006	20.370	0.721	0.721	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.011	0.005	22.529	0.089	0.089	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.025	-0.018	17.566	0.185	0.185	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.047	-0.024	17.582	0.792	0.792	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.871	-0.936	18.993	12.988	12.988	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.109	-0.039	18.851	-0.295	-0.295	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.809	0.861	15.118	-20.716	-20.716	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.035	0.028	19.009	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.041	-0.026	18.056	0.463	0.463	0.000	0.000	0.000	0.000
141	A	149	GLN	0	-0.041	-0.012	17.190	0.843	0.843	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.928	0.983	10.922	-24.179	-24.179	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.009	-0.006	9.667	-1.016	-1.016	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.917	-0.979	9.424	26.890	26.890	0.000	0.000	0.000	0.000
145	A	153	SER	0	0.029	-0.001	11.354	-0.964	-0.964	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.850	0.905	7.337	-28.936	-28.936	0.000	0.000	0.000	0.000
147	A	155	GLN	0	-0.009	-0.031	11.384	-0.298	-0.298	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.014	0.009	12.320	-1.260	-1.260	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.752	-0.843	11.807	24.226	24.226	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.015	0.010	14.174	-1.055	-1.055	0.000	0.000	0.000	0.000

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