FMO DATABASE

FMODB ID: G65Q1

Calculation Name: 5U50-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U50

Chain ID: D

ChEMBL ID:

UniProt ID: G9I821

Base Structure: X-ray

Registration Date: 2023-06-21

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1778170.330974
FMO2-HF: Nuclear repulsion	1708925.947303
FMO2-HF: Total energy	-69244.383672
FMO2-MP2: Total energy	-69446.565039

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(D:8:PRO)

Summations of interaction energy for fragment #1(D:8:PRO)

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.
-14.829	-5.524	1.159	-4.144	-6.319	-0.023

Interaction energy analysis for fragmet #1(D:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.009

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	D	10	ASP	-1	-0.891	-0.937	2.362	-12.094	-5.172	0.919	-3.532	-4.308	-0.023
4	D	11	ARG	1	0.959	0.984	2.563	-3.290	-1.878	0.222	-0.353	-1.281	0.000
5	D	12	ILE	0	-0.020	-0.009	4.372	-0.087	0.403	0.000	-0.168	-0.321	0.000
6	D	13	ASN	0	-0.001	-0.015	6.320	0.442	0.442	0.000	0.000	0.000	0.000
7	D	14	ASP	-1	-0.920	-0.953	7.131	0.382	0.382	0.000	0.000	0.000	0.000
8	D	15	PHE	0	-0.008	0.004	8.427	0.099	0.099	0.000	0.000	0.000	0.000
9	D	16	LEU	0	-0.072	-0.050	10.125	0.037	0.037	0.000	0.000	0.000	0.000
10	D	17	ASP	-1	-0.903	-0.945	11.882	-0.261	-0.261	0.000	0.000	0.000	0.000
11	D	18	HIS	0	-0.105	-0.057	13.455	0.064	0.064	0.000	0.000	0.000	0.000
12	D	19	LEU	0	0.061	0.056	13.829	0.031	0.031	0.000	0.000	0.000	0.000
13	D	20	ASN	0	0.023	-0.007	16.761	-0.019	-0.019	0.000	0.000	0.000	0.000
14	D	21	LEU	0	-0.022	-0.009	18.949	0.017	0.017	0.000	0.000	0.000	0.000
15	D	22	GLY	0	-0.037	-0.007	22.075	0.002	0.002	0.000	0.000	0.000	0.000
16	D	23	GLU	-1	-0.939	-0.975	25.273	-0.002	-0.002	0.000	0.000	0.000	0.000
17	D	24	ARG	1	0.820	0.898	22.583	0.015	0.015	0.000	0.000	0.000	0.000
18	D	25	THR	0	0.003	0.007	19.607	0.013	0.013	0.000	0.000	0.000	0.000
19	D	26	ILE	0	-0.023	-0.020	15.924	-0.014	-0.014	0.000	0.000	0.000	0.000
20	D	27	LYS	1	0.937	0.971	16.287	0.201	0.201	0.000	0.000	0.000	0.000
21	D	28	GLY	0	0.022	0.010	13.190	0.016	0.016	0.000	0.000	0.000	0.000
22	D	29	CYS	0	-0.041	-0.016	11.759	-0.052	-0.052	0.000	0.000	0.000	0.000
23	D	30	LEU	0	0.013	0.008	6.936	0.063	0.063	0.000	0.000	0.000	0.000
24	D	31	GLU	-1	-0.743	-0.793	9.706	-0.671	-0.671	0.000	0.000	0.000	0.000
25	D	32	ALA	0	0.000	-0.002	8.719	0.071	0.071	0.000	0.000	0.000	0.000
26	D	33	TYR	0	-0.099	-0.128	10.743	0.057	0.057	0.000	0.000	0.000	0.000
27	D	34	SER	0	-0.014	-0.018	13.604	0.017	0.017	0.000	0.000	0.000	0.000
28	D	35	CYS	0	-0.042	-0.016	15.825	0.027	0.027	0.000	0.000	0.000	0.000
29	D	36	LYS	1	0.973	0.986	18.698	0.316	0.316	0.000	0.000	0.000	0.000
30	D	37	HIS	0	0.050	0.024	22.009	0.000	0.000	0.000	0.000	0.000	0.000
31	D	38	THR	0	-0.029	-0.035	25.221	0.013	0.013	0.000	0.000	0.000	0.000
32	D	39	GLY	0	0.012	0.011	25.883	-0.011	-0.011	0.000	0.000	0.000	0.000
33	D	40	THR	0	0.061	0.017	25.190	0.009	0.009	0.000	0.000	0.000	0.000
34	D	41	ASP	-1	-0.772	-0.858	22.258	-0.249	-0.249	0.000	0.000	0.000	0.000
35	D	42	LYS	1	0.930	0.986	25.864	0.136	0.136	0.000	0.000	0.000	0.000
36	D	43	ARG	1	0.962	0.982	28.547	0.124	0.124	0.000	0.000	0.000	0.000
37	D	44	LEU	0	0.033	0.018	25.975	0.008	0.008	0.000	0.000	0.000	0.000
38	D	45	SER	0	-0.010	-0.011	27.255	0.006	0.006	0.000	0.000	0.000	0.000
39	D	46	ILE	0	-0.020	-0.017	29.143	0.006	0.006	0.000	0.000	0.000	0.000
40	D	47	SER	0	-0.009	0.000	32.619	0.008	0.008	0.000	0.000	0.000	0.000
41	D	48	LEU	0	0.040	0.017	27.935	0.003	0.003	0.000	0.000	0.000	0.000
42	D	49	GLU	-1	-0.938	-0.974	32.064	-0.122	-0.122	0.000	0.000	0.000	0.000
43	D	50	HIS	0	0.005	-0.009	33.488	0.004	0.004	0.000	0.000	0.000	0.000
44	D	51	GLU	-1	-0.753	-0.814	33.533	-0.117	-0.117	0.000	0.000	0.000	0.000
45	D	52	ILE	0	-0.056	-0.031	31.462	0.004	0.004	0.000	0.000	0.000	0.000
46	D	53	LEU	0	-0.042	-0.032	36.076	0.004	0.004	0.000	0.000	0.000	0.000
47	D	54	ASP	-1	-0.896	-0.938	38.973	-0.082	-0.082	0.000	0.000	0.000	0.000
48	D	55	TYR	0	-0.081	-0.035	37.775	0.005	0.005	0.000	0.000	0.000	0.000
49	D	56	LEU	0	-0.007	-0.028	37.250	0.004	0.004	0.000	0.000	0.000	0.000
50	D	57	GLY	0	-0.007	0.004	41.179	0.004	0.004	0.000	0.000	0.000	0.000
51	D	58	LYS	1	0.978	0.973	43.863	0.076	0.076	0.000	0.000	0.000	0.000
52	D	59	SER	0	-0.042	-0.011	42.482	0.002	0.002	0.000	0.000	0.000	0.000
53	D	60	LEU	0	-0.033	-0.017	44.570	0.002	0.002	0.000	0.000	0.000	0.000
54	D	61	ASP	-1	-0.956	-0.948	47.256	-0.056	-0.056	0.000	0.000	0.000	0.000
55	D	62	THR	0	-0.112	-0.054	47.257	0.002	0.002	0.000	0.000	0.000	0.000
56	D	78	LYS	1	1.003	0.986	29.489	0.113	0.113	0.000	0.000	0.000	0.000
57	D	79	ALA	0	0.026	0.011	24.071	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	80	LEU	0	0.056	0.031	24.465	-0.016	-0.016	0.000	0.000	0.000	0.000
59	D	81	ILE	0	0.024	0.019	25.453	-0.010	-0.010	0.000	0.000	0.000	0.000
60	D	82	TYR	0	0.002	-0.016	21.183	-0.008	-0.008	0.000	0.000	0.000	0.000
61	D	83	LEU	0	0.043	0.048	20.250	-0.020	-0.020	0.000	0.000	0.000	0.000
62	D	84	VAL	0	0.070	0.070	22.065	-0.014	-0.014	0.000	0.000	0.000	0.000
63	D	85	LEU	0	-0.037	-0.015	22.312	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	86	THR	0	-0.112	-0.106	17.762	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	87	LEU	0	0.066	0.030	19.793	-0.018	-0.018	0.000	0.000	0.000	0.000
66	D	88	TYR	0	0.002	0.006	22.013	0.001	0.001	0.000	0.000	0.000	0.000
67	D	89	HIS	1	0.729	0.840	18.498	0.310	0.310	0.000	0.000	0.000	0.000
68	D	90	MET	0	-0.027	0.010	16.710	-0.012	-0.012	0.000	0.000	0.000	0.000
69	D	91	TYR	0	-0.044	-0.035	19.778	0.004	0.004	0.000	0.000	0.000	0.000
70	D	92	PRO	0	0.008	0.000	22.574	0.014	0.014	0.000	0.000	0.000	0.000
71	D	93	ASP	-1	-0.918	-0.953	25.345	-0.151	-0.151	0.000	0.000	0.000	0.000
72	D	94	TYR	0	-0.068	-0.031	27.500	0.013	0.013	0.000	0.000	0.000	0.000
73	D	95	ASP	-1	-0.866	-0.925	29.111	-0.128	-0.128	0.000	0.000	0.000	0.000
74	D	96	PHE	0	-0.089	-0.052	25.041	0.004	0.004	0.000	0.000	0.000	0.000
75	D	97	SER	0	-0.044	-0.064	29.935	0.006	0.006	0.000	0.000	0.000	0.000
76	D	98	ALA	0	0.008	-0.018	30.246	-0.006	-0.006	0.000	0.000	0.000	0.000
77	D	99	VAL	0	0.002	0.003	31.327	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	100	LYS	1	0.937	0.973	30.555	0.132	0.132	0.000	0.000	0.000	0.000
79	D	101	ALA	0	0.009	0.019	27.377	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	102	HIS	0	-0.038	-0.032	28.591	-0.011	-0.011	0.000	0.000	0.000	0.000
81	D	103	GLN	0	-0.060	-0.015	30.504	0.004	0.004	0.000	0.000	0.000	0.000
82	D	104	PHE	0	0.040	0.012	28.205	0.000	0.000	0.000	0.000	0.000	0.000
83	D	105	PHE	0	-0.056	-0.035	21.916	-0.010	-0.010	0.000	0.000	0.000	0.000
84	D	106	THR	0	-0.004	0.006	25.198	0.016	0.016	0.000	0.000	0.000	0.000
85	D	107	GLU	-1	-0.968	-0.974	24.136	-0.164	-0.164	0.000	0.000	0.000	0.000
86	D	108	GLU	-1	-0.879	-0.943	21.252	-0.140	-0.140	0.000	0.000	0.000	0.000
87	D	109	SER	0	0.024	-0.002	21.512	-0.007	-0.007	0.000	0.000	0.000	0.000
88	D	110	TRP	0	0.057	0.015	12.277	-0.007	-0.007	0.000	0.000	0.000	0.000
89	D	111	ASN	0	-0.048	-0.038	18.357	0.012	0.012	0.000	0.000	0.000	0.000
90	D	112	THR	0	0.052	0.039	20.833	0.010	0.010	0.000	0.000	0.000	0.000
91	D	113	PHE	0	0.019	0.018	13.341	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	114	LYS	1	0.941	0.979	17.204	0.084	0.084	0.000	0.000	0.000	0.000
93	D	115	GLN	0	0.056	0.028	18.171	0.009	0.009	0.000	0.000	0.000	0.000
94	D	116	ILE	0	0.017	0.062	18.729	0.010	0.010	0.000	0.000	0.000	0.000
95	D	117	PHE	0	-0.005	-0.007	12.681	0.000	0.000	0.000	0.000	0.000	0.000
96	D	118	GLU	-1	-0.947	-0.991	17.915	-0.044	-0.044	0.000	0.000	0.000	0.000
97	D	119	THR	0	-0.090	-0.088	19.829	0.017	0.017	0.000	0.000	0.000	0.000
98	D	120	TYR	0	-0.031	-0.021	20.468	0.010	0.010	0.000	0.000	0.000	0.000
99	D	121	MET	0	-0.049	-0.014	14.473	0.008	0.008	0.000	0.000	0.000	0.000
100	D	122	PHE	0	0.024	0.012	17.163	0.015	0.015	0.000	0.000	0.000	0.000
101	D	123	GLU	-1	-0.821	-0.914	18.719	0.028	0.028	0.000	0.000	0.000	0.000
102	D	124	ALA	0	0.028	0.017	14.297	0.022	0.022	0.000	0.000	0.000	0.000
103	D	125	SER	0	0.005	-0.015	13.938	0.026	0.026	0.000	0.000	0.000	0.000
104	D	126	LYS	1	0.912	0.969	15.019	-0.065	-0.065	0.000	0.000	0.000	0.000
105	D	127	GLU	-1	-0.841	-0.917	14.126	0.249	0.249	0.000	0.000	0.000	0.000
106	D	128	TRP	0	-0.021	-0.006	5.317	0.061	0.061	0.000	0.000	0.000	0.000
107	D	129	SER	0	-0.130	-0.071	12.126	0.085	0.085	0.000	0.000	0.000	0.000
108	D	130	GLU	-1	-0.949	-0.960	14.423	0.217	0.217	0.000	0.000	0.000	0.000
109	D	131	THR	0	-0.004	0.013	9.206	0.078	0.078	0.000	0.000	0.000	0.000
110	D	132	TYR	0	-0.146	-0.099	5.415	0.108	0.108	0.000	0.000	0.000	0.000
111	D	133	GLY	0	0.063	0.040	9.648	0.059	0.059	0.000	0.000	0.000	0.000
112	D	134	GLY	0	-0.026	-0.010	12.365	-0.055	-0.055	0.000	0.000	0.000	0.000
113	D	135	SER	0	0.000	-0.031	11.092	0.057	0.057	0.000	0.000	0.000	0.000
114	D	136	SER	0	-0.027	-0.006	12.396	-0.046	-0.046	0.000	0.000	0.000	0.000
115	D	137	LEU	0	0.093	0.069	8.960	0.010	0.010	0.000	0.000	0.000	0.000
116	D	138	LEU	0	0.038	0.020	9.682	-0.098	-0.098	0.000	0.000	0.000	0.000
117	D	139	GLU	-1	-0.924	-0.968	10.714	0.072	0.072	0.000	0.000	0.000	0.000
118	D	140	THR	0	-0.001	-0.002	5.980	-0.007	-0.007	0.000	0.000	0.000	0.000
119	D	141	LEU	0	0.009	0.013	5.698	-0.253	-0.253	0.000	0.000	0.000	0.000
120	D	142	TYR	0	-0.021	-0.019	7.672	-0.100	-0.100	0.000	0.000	0.000	0.000
121	D	143	LYS	1	0.947	0.959	7.504	-0.063	-0.063	0.000	0.000	0.000	0.000
122	D	144	ALA	0	0.035	0.039	3.301	-0.363	-0.078	0.020	-0.083	-0.222	0.000
123	D	145	LEU	0	-0.030	-0.026	4.865	-0.100	-0.057	-0.001	-0.002	-0.040	0.000
124	D	146	ASP	-1	-0.865	-0.939	8.108	-0.269	-0.269	0.000	0.000	0.000	0.000
125	D	147	GLU	-1	-1.017	-0.991	4.606	-0.970	-0.817	-0.001	-0.006	-0.147	0.000
126	D	148	VAL	0	-0.110	-0.039	5.909	0.001	0.001	0.000	0.000	0.000	0.000
127	D	149	VAL	0	-0.099	-0.082	8.458	0.104	0.104	0.000	0.000	0.000	0.000
128	D	150	LYS	1	0.972	0.995	11.894	0.233	0.233	0.000	0.000	0.000	0.000
129	D	151	LEU	0	0.100	0.046	11.364	0.025	0.025	0.000	0.000	0.000	0.000
130	D	152	PRO	0	-0.072	-0.040	14.561	0.020	0.020	0.000	0.000	0.000	0.000
131	D	153	GLU	-1	-1.004	-1.002	17.379	-0.153	-0.153	0.000	0.000	0.000	0.000
132	D	154	CYS	0	-0.147	-0.052	15.139	-0.026	-0.026	0.000	0.000	0.000	0.000
133	D	155	GLU	-1	-0.877	-0.909	17.860	-0.173	-0.173	0.000	0.000	0.000	0.000
134	D	156	ILE	0	-0.020	-0.022	17.221	-0.034	-0.034	0.000	0.000	0.000	0.000
135	D	157	TYR	0	-0.049	-0.035	19.217	0.026	0.026	0.000	0.000	0.000	0.000
136	D	158	SER	0	0.011	0.010	19.805	-0.027	-0.027	0.000	0.000	0.000	0.000
137	D	159	TYR	0	-0.022	-0.017	21.908	0.013	0.013	0.000	0.000	0.000	0.000
138	D	160	ASN	0	-0.037	-0.025	23.688	-0.005	-0.005	0.000	0.000	0.000	0.000
139	D	161	PRO	0	-0.033	-0.008	25.815	0.008	0.008	0.000	0.000	0.000	0.000
140	D	162	ASP	-1	-0.938	-0.962	28.879	-0.101	-0.101	0.000	0.000	0.000	0.000
141	D	173	ALA	0	-0.022	-0.032	25.625	0.001	0.001	0.000	0.000	0.000	0.000
142	D	174	ILE	0	-0.026	-0.014	25.870	0.004	0.004	0.000	0.000	0.000	0.000
143	D	175	TRP	0	0.019	0.010	19.232	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	176	SER	0	-0.056	-0.037	21.723	-0.008	-0.008	0.000	0.000	0.000	0.000
145	D	177	PHE	0	0.041	0.034	19.295	0.012	0.012	0.000	0.000	0.000	0.000
146	D	178	ASN	0	0.011	-0.002	18.302	-0.046	-0.046	0.000	0.000	0.000	0.000
147	D	179	PHE	0	0.062	0.024	16.064	0.029	0.029	0.000	0.000	0.000	0.000
148	D	180	PHE	0	-0.019	-0.016	16.214	-0.052	-0.052	0.000	0.000	0.000	0.000
149	D	181	PHE	0	0.023	0.018	12.955	0.041	0.041	0.000	0.000	0.000	0.000
150	D	182	TYR	0	-0.007	-0.008	14.929	-0.036	-0.036	0.000	0.000	0.000	0.000
151	D	183	ASN	0	0.113	0.053	16.079	0.046	0.046	0.000	0.000	0.000	0.000
152	D	184	ARG	1	0.990	0.998	18.012	0.166	0.166	0.000	0.000	0.000	0.000
153	D	185	LYS	1	0.961	0.960	20.499	0.162	0.162	0.000	0.000	0.000	0.000
154	D	186	LEU	0	-0.017	0.005	13.686	0.005	0.005	0.000	0.000	0.000	0.000
155	D	187	LYS	1	0.876	0.949	17.019	0.209	0.209	0.000	0.000	0.000	0.000
156	D	188	ARG	1	0.957	0.981	11.016	0.557	0.557	0.000	0.000	0.000	0.000
157	D	189	VAL	0	0.019	0.008	14.896	0.034	0.034	0.000	0.000	0.000	0.000
158	D	190	VAL	0	-0.004	0.007	9.416	-0.046	-0.046	0.000	0.000	0.000	0.000
159	D	191	SER	0	-0.018	-0.008	12.431	0.071	0.071	0.000	0.000	0.000	0.000
160	D	192	PHE	0	0.020	0.006	12.102	-0.110	-0.110	0.000	0.000	0.000	0.000
161	D	193	ARG	1	0.937	0.980	13.505	0.389	0.389	0.000	0.000	0.000	0.000
162	D	194	PHE	0	0.036	0.012	15.100	-0.032	-0.032	0.000	0.000	0.000	0.000
163	D	195	SER	0	-0.049	-0.037	17.026	0.023	0.023	0.000	0.000	0.000	0.000
164	D	196	CYS	0	-0.020	0.022	19.606	0.005	0.005	0.000	0.000	0.000	0.000
165	D	197	LEU	0	-0.008	-0.001	22.074	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	198	SER	0	0.046	0.016	24.813	0.011	0.011	0.000	0.000	0.000	0.000
167	D	199	ASN	0	0.011	0.018	25.560	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:PRO)