FMO DATABASE

FMODB ID: KGQL3

Calculation Name: 5E1W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1W

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1I9

Base Structure: X-ray

Registration Date: 2023-09-23

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1633163.801787
FMO2-HF: Nuclear repulsion	1564341.546864
FMO2-HF: Total energy	-68822.254924
FMO2-MP2: Total energy	-69023.706138

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:-7:LEU)

Summations of interaction energy for fragment #1(A:-7:LEU)

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.
0.816	2.012	0.007	-0.514	-0.69	0.002

Interaction energy analysis for fragmet #1(A:-7:LEU)

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 : -0.038

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	-5	VAL	0	-0.008	0.001	3.672	0.847	2.043	0.007	-0.514	-0.690	0.002
4	A	-4	LEU	0	0.008	-0.011	6.133	-0.100	-0.100	0.000	0.000	0.000	0.000
5	A	-3	PHE	0	-0.026	-0.029	8.207	0.011	0.011	0.000	0.000	0.000	0.000
6	A	-2	GLN	0	0.022	0.016	10.332	0.105	0.105	0.000	0.000	0.000	0.000
7	A	-1	GLY	0	-0.024	0.002	12.486	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	1	PRO	0	0.008	0.004	13.024	0.048	0.048	0.000	0.000	0.000	0.000
9	A	2	ASN	0	0.011	0.007	16.484	0.007	0.007	0.000	0.000	0.000	0.000
10	A	3	GLU	-1	-0.854	-0.939	19.510	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	4	PHE	0	-0.074	-0.043	22.605	0.006	0.006	0.000	0.000	0.000	0.000
12	A	5	GLU	-1	-0.964	-0.982	18.704	-0.205	-0.205	0.000	0.000	0.000	0.000
13	A	6	THR	0	-0.066	-0.015	21.654	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.060	-0.023	23.864	0.012	0.012	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.878	-0.937	27.484	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	9	LEU	0	0.030	0.006	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	10	GLU	-1	-0.893	-0.965	31.320	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	11	HIS	0	0.010	0.009	30.249	0.003	0.003	0.000	0.000	0.000	0.000
19	A	12	LEU	0	0.044	0.023	26.760	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	13	LEU	0	-0.008	-0.007	30.056	0.000	0.000	0.000	0.000	0.000	0.000
21	A	14	TRP	0	-0.021	-0.002	33.156	0.003	0.003	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.040	0.022	28.038	0.001	0.001	0.000	0.000	0.000	0.000
23	A	16	ASN	0	-0.013	-0.016	28.522	0.003	0.003	0.000	0.000	0.000	0.000
24	A	17	ILE	0	-0.004	-0.005	31.536	0.002	0.002	0.000	0.000	0.000	0.000
25	A	18	THR	0	-0.057	-0.022	33.196	0.001	0.001	0.000	0.000	0.000	0.000
26	A	19	GLN	0	0.023	0.008	26.702	0.001	0.001	0.000	0.000	0.000	0.000
27	A	20	VAL	0	0.011	0.010	32.131	0.001	0.001	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.867	0.932	34.148	0.052	0.052	0.000	0.000	0.000	0.000
29	A	22	HIS	0	0.018	0.009	33.203	0.004	0.004	0.000	0.000	0.000	0.000
30	A	23	SER	0	-0.053	-0.033	32.020	0.002	0.002	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.040	0.009	34.120	0.002	0.002	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.788	-0.870	37.299	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	26	ARG	1	0.935	0.982	32.399	0.071	0.071	0.000	0.000	0.000	0.000
34	A	27	ALA	0	-0.002	-0.008	36.152	0.002	0.002	0.000	0.000	0.000	0.000
35	A	28	TRP	0	0.020	-0.006	37.962	0.003	0.003	0.000	0.000	0.000	0.000
36	A	29	THR	0	-0.023	-0.034	41.279	0.003	0.003	0.000	0.000	0.000	0.000
37	A	30	ARG	1	0.869	0.935	35.299	0.058	0.058	0.000	0.000	0.000	0.000
38	A	31	GLU	-1	-0.899	-0.953	40.888	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	32	LEU	0	-0.016	0.000	43.664	0.002	0.002	0.000	0.000	0.000	0.000
40	A	33	LYS	1	0.937	0.983	41.854	0.044	0.044	0.000	0.000	0.000	0.000
41	A	34	SER	0	-0.031	-0.020	46.845	0.001	0.001	0.000	0.000	0.000	0.000
42	A	35	LEU	0	0.036	0.031	49.816	0.001	0.001	0.000	0.000	0.000	0.000
43	A	36	ASN	0	-0.090	-0.042	49.764	0.000	0.000	0.000	0.000	0.000	0.000
44	A	37	LEU	0	-0.025	-0.009	49.302	0.001	0.001	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.025	0.015	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	39	THR	0	0.042	-0.015	43.478	0.002	0.002	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.883	-0.937	45.863	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	41	LYS	1	0.935	0.949	49.088	0.031	0.031	0.000	0.000	0.000	0.000
49	A	42	PHE	0	0.018	0.018	49.356	0.001	0.001	0.000	0.000	0.000	0.000
50	A	43	ALA	0	0.013	0.009	49.603	0.001	0.001	0.000	0.000	0.000	0.000
51	A	44	ILE	0	-0.004	-0.010	51.549	0.001	0.001	0.000	0.000	0.000	0.000
52	A	45	LEU	0	-0.018	-0.009	54.290	0.001	0.001	0.000	0.000	0.000	0.000
53	A	46	HIS	0	0.041	0.024	52.109	0.002	0.002	0.000	0.000	0.000	0.000
54	A	47	GLU	-1	-0.837	-0.918	53.878	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	48	LEU	0	-0.025	-0.024	56.953	0.001	0.001	0.000	0.000	0.000	0.000
56	A	49	MET	0	0.007	0.016	58.490	0.001	0.001	0.000	0.000	0.000	0.000
57	A	50	CYS	0	-0.096	-0.043	57.339	0.000	0.000	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.116	-0.052	60.340	0.001	0.001	0.000	0.000	0.000	0.000
59	A	52	GLY	0	0.043	0.029	63.133	0.001	0.001	0.000	0.000	0.000	0.000
60	A	53	GLY	0	-0.006	-0.006	63.350	0.001	0.001	0.000	0.000	0.000	0.000
61	A	54	GLU	-1	-0.937	-0.966	64.365	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	55	SER	0	0.017	0.003	63.470	0.000	0.000	0.000	0.000	0.000	0.000
63	A	56	THR	0	-0.001	-0.001	64.803	0.001	0.001	0.000	0.000	0.000	0.000
64	A	57	PRO	0	0.045	0.019	61.974	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	58	HIS	0	0.000	-0.001	61.265	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	59	THR	0	-0.021	-0.010	61.850	0.000	0.000	0.000	0.000	0.000	0.000
67	A	60	LEU	0	0.044	0.025	57.160	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	61	ALA	0	-0.012	-0.014	57.187	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	62	ARG	1	0.860	0.925	56.777	0.021	0.021	0.000	0.000	0.000	0.000
70	A	63	ARG	1	0.980	0.997	57.386	0.024	0.024	0.000	0.000	0.000	0.000
71	A	64	ILE	0	0.045	0.043	52.115	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	65	VAL	0	-0.002	-0.028	47.945	0.001	0.001	0.000	0.000	0.000	0.000
73	A	66	PHE	0	0.014	0.014	47.280	0.000	0.000	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.854	-0.915	50.083	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	68	PRO	0	0.044	0.003	52.643	0.000	0.000	0.000	0.000	0.000	0.000
76	A	69	HIS	0	0.080	0.039	50.528	0.001	0.001	0.000	0.000	0.000	0.000
77	A	70	SER	0	0.035	0.026	50.751	0.000	0.000	0.000	0.000	0.000	0.000
78	A	71	VAL	0	0.008	0.004	52.822	0.000	0.000	0.000	0.000	0.000	0.000
79	A	72	SER	0	-0.093	-0.042	55.045	0.001	0.001	0.000	0.000	0.000	0.000
80	A	73	ALA	0	0.034	0.007	53.697	0.001	0.001	0.000	0.000	0.000	0.000
81	A	74	ILE	0	0.001	0.003	50.546	0.000	0.000	0.000	0.000	0.000	0.000
82	A	75	VAL	0	0.053	0.012	54.535	0.000	0.000	0.000	0.000	0.000	0.000
83	A	76	SER	0	-0.022	-0.005	58.101	0.001	0.001	0.000	0.000	0.000	0.000
84	A	77	ARG	1	0.822	0.896	53.672	0.025	0.025	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.025	0.009	55.592	0.000	0.000	0.000	0.000	0.000	0.000
86	A	79	GLU	-1	-0.901	-0.945	57.774	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	80	LYS	1	0.816	0.899	57.875	0.022	0.022	0.000	0.000	0.000	0.000
88	A	81	ASP	-1	-0.789	-0.864	55.865	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	82	GLY	0	0.015	0.016	59.240	0.000	0.000	0.000	0.000	0.000	0.000
90	A	83	LEU	0	-0.046	-0.018	55.921	0.000	0.000	0.000	0.000	0.000	0.000
91	A	84	ILE	0	-0.026	-0.018	59.078	0.000	0.000	0.000	0.000	0.000	0.000
92	A	85	ILE	0	0.044	0.017	62.567	0.000	0.000	0.000	0.000	0.000	0.000
93	A	86	LYS	1	0.917	0.970	62.167	0.020	0.020	0.000	0.000	0.000	0.000
94	A	87	THR	0	-0.029	-0.008	67.367	0.001	0.001	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.978	0.972	70.861	0.014	0.014	0.000	0.000	0.000	0.000
96	A	89	ASP	-1	-0.810	-0.900	72.709	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	90	LEU	0	0.104	0.067	74.255	0.000	0.000	0.000	0.000	0.000	0.000
98	A	91	ASP	-1	-0.952	-0.999	77.425	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	92	LYS	1	0.925	0.971	71.391	0.016	0.016	0.000	0.000	0.000	0.000
100	A	93	LYS	1	0.980	0.993	74.830	0.012	0.012	0.000	0.000	0.000	0.000
101	A	94	HIS	0	-0.026	-0.028	71.423	0.000	0.000	0.000	0.000	0.000	0.000
102	A	95	MET	0	-0.058	0.006	69.415	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	96	VAL	0	-0.001	0.001	66.672	0.000	0.000	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.873	0.921	68.000	0.016	0.016	0.000	0.000	0.000	0.000
105	A	98	ILE	0	-0.059	-0.040	61.649	0.000	0.000	0.000	0.000	0.000	0.000
106	A	99	LYS	1	1.032	1.029	65.599	0.018	0.018	0.000	0.000	0.000	0.000
107	A	100	LEU	0	-0.027	-0.012	59.812	0.000	0.000	0.000	0.000	0.000	0.000
108	A	101	SER	0	-0.028	-0.032	62.938	0.000	0.000	0.000	0.000	0.000	0.000
109	A	102	GLU	-1	-0.816	-0.921	63.625	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.945	0.985	58.916	0.022	0.022	0.000	0.000	0.000	0.000
111	A	104	ALA	0	-0.047	-0.015	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	105	ILE	0	0.023	-0.001	58.921	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	106	ASP	-1	-0.834	-0.900	59.872	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	107	THR	0	-0.091	-0.055	54.984	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	108	PHE	0	-0.002	-0.018	53.988	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	109	TYR	0	-0.009	0.015	55.326	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLN	0	-0.004	-0.013	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	111	ALA	0	0.011	-0.007	51.300	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	112	LEU	0	-0.026	-0.010	50.522	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.933	-0.954	50.917	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	114	ILE	0	-0.003	-0.008	46.788	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	115	SER	0	0.025	0.027	46.465	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	116	ASN	0	-0.022	-0.023	45.983	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	117	ARG	1	0.931	0.970	45.646	0.036	0.036	0.000	0.000	0.000	0.000
125	A	118	VAL	0	0.025	0.023	41.239	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	119	TYR	0	0.022	-0.004	41.390	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	120	LYS	1	0.900	0.946	41.511	0.038	0.038	0.000	0.000	0.000	0.000
128	A	121	GLN	0	0.009	0.010	37.684	0.001	0.001	0.000	0.000	0.000	0.000
129	A	122	MET	0	-0.042	-0.019	37.182	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	123	MET	0	-0.035	-0.007	36.501	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	124	ALA	0	-0.044	-0.025	37.776	0.001	0.001	0.000	0.000	0.000	0.000
132	A	125	SER	0	0.005	0.004	33.136	0.000	0.000	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.001	0.031	34.491	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	127	THR	0	0.064	0.016	36.683	0.005	0.005	0.000	0.000	0.000	0.000
135	A	128	ARG	1	0.877	0.926	39.443	0.040	0.040	0.000	0.000	0.000	0.000
136	A	129	GLU	-1	-0.858	-0.939	41.145	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.796	-0.898	34.822	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	131	LYS	1	0.873	0.942	39.369	0.051	0.051	0.000	0.000	0.000	0.000
139	A	132	VAL	0	-0.051	-0.023	41.481	0.001	0.001	0.000	0.000	0.000	0.000
140	A	133	GLU	-1	-0.952	-0.970	39.458	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	134	LEU	0	0.049	0.029	37.642	0.001	0.001	0.000	0.000	0.000	0.000
142	A	135	SER	0	0.002	-0.005	40.601	0.001	0.001	0.000	0.000	0.000	0.000
143	A	136	LYS	1	0.937	0.974	44.083	0.043	0.043	0.000	0.000	0.000	0.000
144	A	137	THR	0	0.012	-0.005	39.450	0.003	0.003	0.000	0.000	0.000	0.000
145	A	138	LEU	0	0.040	0.018	39.152	0.001	0.001	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.040	-0.018	42.747	0.002	0.002	0.000	0.000	0.000	0.000
147	A	140	LYS	1	0.931	0.971	44.552	0.042	0.042	0.000	0.000	0.000	0.000
148	A	141	LEU	0	0.057	0.032	39.447	0.002	0.002	0.000	0.000	0.000	0.000
149	A	142	ARG	1	0.902	0.958	44.118	0.036	0.036	0.000	0.000	0.000	0.000
150	A	143	ASN	0	-0.005	-0.016	46.553	0.002	0.002	0.000	0.000	0.000	0.000
151	A	144	HIS	0	0.026	0.033	45.513	0.002	0.002	0.000	0.000	0.000	0.000
152	A	145	THR	0	0.007	-0.022	43.533	0.001	0.001	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.020	0.006	46.988	0.001	0.001	0.000	0.000	0.000	0.000
154	A	147	PRO	0	0.037	0.006	49.654	0.001	0.001	0.000	0.000	0.000	0.000
155	A	148	LEU	0	-0.019	-0.007	46.370	0.002	0.002	0.000	0.000	0.000	0.000
156	A	149	THR	0	-0.012	-0.008	48.809	0.001	0.001	0.000	0.000	0.000	0.000
157	A	150	HIS	0	-0.059	-0.014	49.203	0.001	0.001	0.000	0.000	0.000	0.000
158	A	151	LYS	1	0.926	0.956	53.714	0.025	0.025	0.000	0.000	0.000	0.000
159	A	152	HIS	0	0.060	0.027	57.123	0.001	0.001	0.000	0.000	0.000	0.000
160	A	153	THR	0	0.009	-0.003	56.056	0.000	0.000	0.000	0.000	0.000	0.000
161	A	154	LYS	1	0.828	0.940	53.263	0.028	0.028	0.000	0.000	0.000	0.000
162	A	155	THR	0	-0.032	-0.025	56.971	0.001	0.001	0.000	0.000	0.000	0.000
163	A	156	LEU	0	-0.028	0.007	51.305	0.000	0.000	0.000	0.000	0.000	0.000
164	A	157	THR	0	-0.034	-0.040	54.997	0.001	0.001	0.000	0.000	0.000	0.000
165	A	158	PRO	0	-0.040	0.000	54.526	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	159	PHE	0	-0.012	-0.018	51.893	0.000	0.000	0.000	0.000	0.000	0.000
167	A	160	LYS	1	0.966	0.987	53.306	0.025	0.025	0.000	0.000	0.000	0.000
168	A	161	TYR	0	0.006	-0.003	48.610	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	162	ILE	0	0.058	0.046	51.468	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-7:LEU)