FMO DATABASE

FMODB ID: 3Q54L

Calculation Name: 4Y66-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: E

ChEMBL ID:

UniProt ID: E2RTU1

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	155
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1056572.857917
FMO2-HF: Nuclear repulsion	994284.264007
FMO2-HF: Total energy	-62288.593909
FMO2-MP2: Total energy	-62471.816894

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(E:9:ASP)

Summations of interaction energy for fragment #1(E:9:ASP)

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.
-232.679	-234.211	29.676	-14.812	-13.332	0.168

Interaction energy analysis for fragmet #1(E:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.823 / q_NPA : -0.906

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	E	11	LYS	1	0.809	0.871	1.743	-163.731	-167.520	27.724	-13.522	-10.413	0.155
4	E	12	LYS	1	0.819	0.884	2.742	-55.913	-54.020	1.954	-1.251	-2.597	0.013
5	E	13	GLU	-1	-0.843	-0.922	4.918	23.341	23.596	-0.001	-0.033	-0.220	0.000
6	E	14	ARG	1	0.803	0.885	6.824	-30.710	-30.710	0.000	0.000	0.000	0.000
7	E	15	LEU	0	-0.017	-0.015	8.256	-3.836	-3.836	0.000	0.000	0.000	0.000
8	E	16	LEU	0	0.009	-0.005	9.060	-3.057	-3.057	0.000	0.000	0.000	0.000
9	E	17	GLU	-1	-0.848	-0.906	10.677	20.399	20.399	0.000	0.000	0.000	0.000
10	E	18	GLU	-1	-0.807	-0.899	12.578	17.203	17.203	0.000	0.000	0.000	0.000
11	E	19	MET	0	-0.079	-0.050	13.490	-1.028	-1.028	0.000	0.000	0.000	0.000
12	E	20	LEU	0	-0.018	0.013	13.920	-1.249	-1.249	0.000	0.000	0.000	0.000
13	E	21	LYS	1	0.787	0.904	16.715	-19.343	-19.343	0.000	0.000	0.000	0.000
14	E	22	ARG	1	0.830	0.920	17.564	-17.917	-17.917	0.000	0.000	0.000	0.000
15	E	23	GLY	0	0.004	0.001	19.665	0.306	0.306	0.000	0.000	0.000	0.000
16	E	24	GLU	-1	-0.890	-0.928	21.429	13.644	13.644	0.000	0.000	0.000	0.000
17	E	25	ILE	0	0.016	0.006	20.291	0.673	0.673	0.000	0.000	0.000	0.000
18	E	26	TYR	0	-0.014	-0.024	17.577	0.190	0.190	0.000	0.000	0.000	0.000
19	E	27	SER	0	-0.002	-0.017	19.671	-0.229	-0.229	0.000	0.000	0.000	0.000
20	E	28	ASN	0	0.046	0.011	18.504	0.964	0.964	0.000	0.000	0.000	0.000
21	E	29	LYS	1	0.972	0.986	18.000	-12.328	-12.328	0.000	0.000	0.000	0.000
22	E	30	THR	0	0.027	0.011	19.701	0.077	0.077	0.000	0.000	0.000	0.000
23	E	31	ILE	0	0.040	0.050	13.742	-0.112	-0.112	0.000	0.000	0.000	0.000
24	E	32	GLU	-1	-0.829	-0.937	15.338	21.841	21.841	0.000	0.000	0.000	0.000
25	E	33	THR	0	-0.085	-0.043	17.166	-0.021	-0.021	0.000	0.000	0.000	0.000
26	E	34	LEU	0	-0.023	-0.008	14.380	0.036	0.036	0.000	0.000	0.000	0.000
27	E	35	SER	0	-0.030	-0.014	12.994	1.264	1.264	0.000	0.000	0.000	0.000
28	E	36	LYS	1	1.022	1.004	13.613	-15.868	-15.868	0.000	0.000	0.000	0.000
29	E	37	PRO	0	0.021	0.020	15.307	0.282	0.282	0.000	0.000	0.000	0.000
30	E	38	THR	0	-0.037	0.016	11.900	0.753	0.753	0.000	0.000	0.000	0.000
31	E	39	GLY	0	0.087	0.003	9.812	0.275	0.275	0.000	0.000	0.000	0.000
32	E	40	ILE	0	-0.092	-0.031	7.061	1.496	1.496	0.000	0.000	0.000	0.000
33	E	41	SER	0	0.007	-0.001	10.066	-3.464	-3.464	0.000	0.000	0.000	0.000
34	E	42	SER	0	0.042	-0.001	11.880	0.894	0.894	0.000	0.000	0.000	0.000
35	E	43	MET	0	-0.022	0.014	11.820	-0.905	-0.905	0.000	0.000	0.000	0.000
36	E	44	VAL	0	-0.006	-0.013	7.865	-0.223	-0.223	0.000	0.000	0.000	0.000
37	E	45	ILE	0	0.027	0.041	8.887	3.113	3.113	0.000	0.000	0.000	0.000
38	E	46	LYS	1	0.930	0.968	10.131	-19.193	-19.193	0.000	0.000	0.000	0.000
39	E	47	ASN	0	0.004	-0.006	8.703	-2.118	-2.118	0.000	0.000	0.000	0.000
40	E	48	VAL	0	0.000	0.009	4.699	1.179	1.288	-0.001	-0.006	-0.102	0.000
41	E	49	LEU	0	0.004	0.006	6.920	-0.513	-0.513	0.000	0.000	0.000	0.000
42	E	50	GLN	0	-0.012	-0.018	10.122	-0.720	-0.720	0.000	0.000	0.000	0.000
43	E	51	ALA	0	0.011	0.007	5.854	-1.077	-1.077	0.000	0.000	0.000	0.000
44	E	52	LEU	0	0.014	0.002	7.063	-1.597	-1.597	0.000	0.000	0.000	0.000
45	E	53	VAL	0	-0.057	-0.025	9.087	-2.034	-2.034	0.000	0.000	0.000	0.000
46	E	54	ASN	0	-0.041	-0.019	10.268	-2.744	-2.744	0.000	0.000	0.000	0.000
47	E	55	GLU	-1	-0.854	-0.890	7.344	31.511	31.511	0.000	0.000	0.000	0.000
48	E	56	ASP	-1	-0.793	-0.873	11.155	15.527	15.527	0.000	0.000	0.000	0.000
49	E	57	LEU	0	0.005	0.005	8.629	-1.101	-1.101	0.000	0.000	0.000	0.000
50	E	58	VAL	0	-0.017	-0.021	11.930	-0.177	-0.177	0.000	0.000	0.000	0.000
51	E	59	ASP	-1	-0.886	-0.931	14.560	14.630	14.630	0.000	0.000	0.000	0.000
52	E	60	THR	0	-0.067	-0.052	17.069	0.542	0.542	0.000	0.000	0.000	0.000
53	E	61	ASP	-1	-0.753	-0.878	19.116	11.488	11.488	0.000	0.000	0.000	0.000
54	E	62	LYS	1	0.769	0.857	22.360	-11.165	-11.165	0.000	0.000	0.000	0.000
55	E	63	ILE	0	0.025	0.027	24.871	-0.436	-0.436	0.000	0.000	0.000	0.000
56	E	64	GLY	0	0.035	0.047	28.367	0.032	0.032	0.000	0.000	0.000	0.000
57	E	65	ALA	0	-0.015	-0.022	27.661	0.087	0.087	0.000	0.000	0.000	0.000
58	E	66	SER	0	-0.032	-0.008	24.227	0.142	0.142	0.000	0.000	0.000	0.000
59	E	67	THR	0	-0.008	0.008	19.982	0.042	0.042	0.000	0.000	0.000	0.000
60	E	68	TYR	0	-0.018	-0.025	20.565	0.289	0.289	0.000	0.000	0.000	0.000
61	E	69	TYR	0	0.037	-0.014	15.841	0.559	0.559	0.000	0.000	0.000	0.000
62	E	70	TRP	0	-0.011	-0.003	17.672	-0.140	-0.140	0.000	0.000	0.000	0.000
63	E	71	CYS	0	0.010	0.007	14.522	-0.149	-0.149	0.000	0.000	0.000	0.000
64	E	72	PHE	0	0.085	0.059	17.558	-0.169	-0.169	0.000	0.000	0.000	0.000
65	E	73	ALA	0	0.069	0.025	18.627	0.185	0.185	0.000	0.000	0.000	0.000
66	E	74	SER	0	-0.037	-0.011	19.647	-0.056	-0.056	0.000	0.000	0.000	0.000
67	E	75	LYS	1	0.814	0.910	16.151	-17.161	-17.161	0.000	0.000	0.000	0.000
68	E	76	ARG	1	0.901	0.931	15.087	-16.692	-16.692	0.000	0.000	0.000	0.000
69	E	77	SER	0	0.023	0.006	19.846	-0.352	-0.352	0.000	0.000	0.000	0.000
70	E	78	GLN	0	0.041	0.023	23.107	-0.599	-0.599	0.000	0.000	0.000	0.000
71	E	79	ALA	0	0.015	0.019	21.220	-0.315	-0.315	0.000	0.000	0.000	0.000
72	E	80	ALA	0	-0.004	-0.003	23.236	-0.383	-0.383	0.000	0.000	0.000	0.000
73	E	81	ARG	1	0.928	0.949	24.889	-11.048	-11.048	0.000	0.000	0.000	0.000
74	E	82	THR	0	-0.029	-0.018	26.087	-0.320	-0.320	0.000	0.000	0.000	0.000
75	E	83	GLU	-1	-0.804	-0.892	25.672	10.518	10.518	0.000	0.000	0.000	0.000
76	E	84	LEU	0	-0.020	-0.002	27.791	-0.289	-0.289	0.000	0.000	0.000	0.000
77	E	85	ALA	0	0.017	0.002	30.394	-0.307	-0.307	0.000	0.000	0.000	0.000
78	E	86	ARG	1	0.828	0.904	25.493	-11.149	-11.149	0.000	0.000	0.000	0.000
79	E	87	LEU	0	0.015	0.009	29.644	-0.264	-0.264	0.000	0.000	0.000	0.000
80	E	88	GLN	0	-0.016	-0.005	33.306	-0.191	-0.191	0.000	0.000	0.000	0.000
81	E	89	LYS	1	0.818	0.909	35.824	-7.826	-7.826	0.000	0.000	0.000	0.000
82	E	90	ALA	0	0.060	0.024	35.331	-0.215	-0.215	0.000	0.000	0.000	0.000
83	E	91	LEU	0	-0.030	-0.004	37.229	-0.189	-0.189	0.000	0.000	0.000	0.000
84	E	92	GLU	-1	-0.856	-0.907	39.034	7.008	7.008	0.000	0.000	0.000	0.000
85	E	93	GLU	-1	-0.918	-0.964	39.220	7.613	7.613	0.000	0.000	0.000	0.000
86	E	94	GLN	0	0.008	-0.010	39.180	-0.186	-0.186	0.000	0.000	0.000	0.000
87	E	95	THR	0	-0.019	-0.021	42.445	-0.178	-0.178	0.000	0.000	0.000	0.000
88	E	96	ASN	0	0.047	0.032	44.959	-0.254	-0.254	0.000	0.000	0.000	0.000
89	E	97	PHE	0	-0.068	-0.030	44.941	-0.157	-0.157	0.000	0.000	0.000	0.000
90	E	98	ILE	0	0.016	-0.004	44.074	-0.133	-0.133	0.000	0.000	0.000	0.000
91	E	99	ASP	-1	-0.782	-0.862	47.864	5.857	5.857	0.000	0.000	0.000	0.000
92	E	100	LYS	1	0.861	0.910	50.342	-6.048	-6.048	0.000	0.000	0.000	0.000
93	E	101	ALA	0	-0.077	-0.022	49.921	-0.124	-0.124	0.000	0.000	0.000	0.000
94	E	102	THR	0	-0.002	-0.023	51.191	-0.086	-0.086	0.000	0.000	0.000	0.000
95	E	103	ALA	0	0.020	0.028	53.584	-0.103	-0.103	0.000	0.000	0.000	0.000
96	E	104	ARG	1	0.925	0.937	50.141	-6.037	-6.037	0.000	0.000	0.000	0.000
97	E	105	ILE	0	-0.025	-0.008	54.135	-0.079	-0.079	0.000	0.000	0.000	0.000
98	E	106	GLU	-1	-0.921	-0.954	57.113	5.137	5.137	0.000	0.000	0.000	0.000
99	E	107	GLU	-1	-0.931	-0.972	58.790	5.177	5.177	0.000	0.000	0.000	0.000
100	E	108	LEU	0	-0.100	-0.055	57.719	-0.092	-0.092	0.000	0.000	0.000	0.000
101	E	109	LYS	1	0.826	0.908	60.723	-4.909	-4.909	0.000	0.000	0.000	0.000
102	E	110	VAL	0	0.004	0.015	62.603	-0.081	-0.081	0.000	0.000	0.000	0.000
103	E	111	GLY	0	-0.015	0.006	65.489	-0.072	-0.072	0.000	0.000	0.000	0.000
104	E	112	ARG	1	0.826	0.920	62.622	-5.034	-5.034	0.000	0.000	0.000	0.000
105	E	113	GLU	-1	-0.750	-0.886	65.258	4.739	4.739	0.000	0.000	0.000	0.000
106	E	114	GLU	-1	-0.917	-0.953	64.722	4.824	4.824	0.000	0.000	0.000	0.000
107	E	115	THR	0	-0.072	-0.031	66.973	-0.050	-0.050	0.000	0.000	0.000	0.000
108	E	116	GLU	-1	-0.875	-0.942	70.042	4.379	4.379	0.000	0.000	0.000	0.000
109	E	117	GLU	-1	-0.915	-0.964	72.561	4.164	4.164	0.000	0.000	0.000	0.000
110	E	118	ARG	1	0.880	0.920	64.806	-4.711	-4.711	0.000	0.000	0.000	0.000
111	E	119	SER	0	0.064	0.040	68.109	0.055	0.055	0.000	0.000	0.000	0.000
112	E	120	SER	0	-0.063	-0.037	69.412	0.016	0.016	0.000	0.000	0.000	0.000
113	E	121	LEU	0	0.085	0.051	71.002	-0.002	-0.002	0.000	0.000	0.000	0.000
114	E	122	LEU	0	-0.023	-0.020	65.528	0.014	0.014	0.000	0.000	0.000	0.000
115	E	123	LYS	1	0.932	0.968	69.535	-4.347	-4.347	0.000	0.000	0.000	0.000
116	E	124	GLU	-1	-0.920	-0.964	70.703	4.118	4.118	0.000	0.000	0.000	0.000
117	E	125	LYS	1	0.981	1.005	67.248	-4.645	-4.645	0.000	0.000	0.000	0.000
118	E	126	LEU	0	-0.029	-0.017	66.683	0.001	0.001	0.000	0.000	0.000	0.000
119	E	127	ALA	0	0.015	0.004	69.780	-0.008	-0.008	0.000	0.000	0.000	0.000
120	E	128	LEU	0	0.020	0.013	72.884	-0.038	-0.038	0.000	0.000	0.000	0.000
121	E	129	GLN	0	-0.057	-0.033	67.439	-0.014	-0.014	0.000	0.000	0.000	0.000
122	E	130	VAL	0	0.004	0.009	69.860	0.028	0.028	0.000	0.000	0.000	0.000
123	E	131	LYS	1	0.819	0.887	72.145	-4.004	-4.004	0.000	0.000	0.000	0.000
124	E	132	LEU	0	-0.015	-0.018	74.036	-0.041	-0.041	0.000	0.000	0.000	0.000
125	E	133	GLU	-1	-0.883	-0.948	70.269	4.382	4.382	0.000	0.000	0.000	0.000
126	E	134	GLU	-1	-0.857	-0.897	73.677	4.001	4.001	0.000	0.000	0.000	0.000
127	E	135	GLN	0	0.041	0.023	76.008	-0.066	-0.066	0.000	0.000	0.000	0.000
128	E	136	ARG	1	0.929	0.981	74.302	-4.213	-4.213	0.000	0.000	0.000	0.000
129	E	137	GLY	0	0.028	0.002	76.125	-0.017	-0.017	0.000	0.000	0.000	0.000
130	E	138	THR	0	0.007	-0.002	76.704	-0.035	-0.035	0.000	0.000	0.000	0.000
131	E	139	PHE	0	-0.019	-0.015	79.561	-0.042	-0.042	0.000	0.000	0.000	0.000
132	E	140	ARG	1	0.822	0.903	75.969	-4.080	-4.080	0.000	0.000	0.000	0.000
133	E	141	ASP	-1	-0.813	-0.903	78.988	3.907	3.907	0.000	0.000	0.000	0.000
134	E	142	LEU	0	0.035	0.028	81.159	-0.036	-0.036	0.000	0.000	0.000	0.000
135	E	143	LEU	0	-0.027	-0.024	80.909	-0.026	-0.026	0.000	0.000	0.000	0.000
136	E	144	LYS	1	0.752	0.892	79.684	-3.893	-3.893	0.000	0.000	0.000	0.000
137	E	145	ASN	0	-0.038	-0.012	82.592	-0.006	-0.006	0.000	0.000	0.000	0.000
138	E	146	ASP	-1	-0.896	-0.943	86.151	3.671	3.671	0.000	0.000	0.000	0.000
139	E	147	PRO	0	0.017	0.010	86.918	-0.031	-0.031	0.000	0.000	0.000	0.000
140	E	148	ASP	-1	-0.869	-0.953	89.808	3.422	3.422	0.000	0.000	0.000	0.000
141	E	149	VAL	0	0.060	0.032	89.531	-0.045	-0.045	0.000	0.000	0.000	0.000
142	E	150	ALA	0	0.058	0.037	91.485	-0.031	-0.031	0.000	0.000	0.000	0.000
143	E	151	GLN	0	0.013	-0.005	93.141	-0.025	-0.025	0.000	0.000	0.000	0.000
144	E	152	LYS	1	0.846	0.920	95.305	-3.394	-3.394	0.000	0.000	0.000	0.000
145	E	153	LEU	0	0.022	0.014	92.909	-0.028	-0.028	0.000	0.000	0.000	0.000
146	E	154	ARG	1	0.910	0.952	94.225	-3.375	-3.375	0.000	0.000	0.000	0.000
147	E	155	ASN	0	-0.001	-0.006	98.969	-0.030	-0.030	0.000	0.000	0.000	0.000
148	E	156	TYR	0	0.039	0.031	98.546	-0.026	-0.026	0.000	0.000	0.000	0.000
149	E	157	THR	0	-0.002	-0.010	99.373	-0.013	-0.013	0.000	0.000	0.000	0.000
150	E	158	ASP	-1	-0.888	-0.928	101.271	3.007	3.007	0.000	0.000	0.000	0.000
151	E	159	ILE	0	0.018	-0.003	104.013	-0.032	-0.032	0.000	0.000	0.000	0.000
152	E	160	ALA	0	-0.022	-0.008	102.650	-0.021	-0.021	0.000	0.000	0.000	0.000
153	E	161	LYS	1	0.771	0.878	104.720	-3.023	-3.023	0.000	0.000	0.000	0.000
154	E	162	GLN	0	-0.120	-0.059	106.370	-0.025	-0.025	0.000	0.000	0.000	0.000
155	E	163	GLU	-1	-0.928	-0.933	108.584	2.888	2.888	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:9:ASP)