FMO DATABASE

FMODB ID: R9L68

Calculation Name: 5LC4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LC4

Chain ID: A

ChEMBL ID:

UniProt ID: Q91VU0

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1522900.242285
FMO2-HF: Nuclear repulsion	1455979.210612
FMO2-HF: Total energy	-66921.031673
FMO2-MP2: Total energy	-67111.303418

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:56:TYR)

Summations of interaction energy for fragment #1(A:56:TYR)

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.
-16.887	-6.761	7.234	-5.803	-11.558	-0.018

Interaction energy analysis for fragmet #1(A:56:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.022

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	58	CYS	0	-0.088	-0.058	3.857	-1.294	0.007	-0.003	-0.521	-0.778	0.002
4	A	59	GLY	0	-0.003	0.012	3.588	0.599	0.991	0.004	-0.104	-0.292	0.000
5	A	60	ILE	0	-0.055	-0.014	2.464	-0.903	0.470	1.053	-0.584	-1.841	-0.002
6	A	61	SER	0	0.033	0.009	2.369	-7.197	-4.981	2.651	-1.974	-2.893	-0.028
7	A	62	LYS	1	0.940	0.959	2.699	-6.150	-3.793	0.997	-1.196	-2.159	-0.008
8	A	63	ALA	0	0.030	0.021	2.627	-2.821	-0.699	2.502	-1.292	-3.332	0.016
9	A	64	CYS	0	-0.022	0.005	4.265	-2.154	-1.789	0.030	-0.132	-0.263	0.002
10	A	65	PRO	0	0.029	0.024	6.874	0.314	0.314	0.000	0.000	0.000	0.000
11	A	66	GLU	-1	-0.808	-0.909	10.121	0.614	0.614	0.000	0.000	0.000	0.000
12	A	67	LYS	1	0.840	0.916	12.168	-0.591	-0.591	0.000	0.000	0.000	0.000
13	A	68	HIS	0	-0.032	-0.022	10.630	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	69	PHE	0	-0.019	0.015	10.259	0.100	0.100	0.000	0.000	0.000	0.000
15	A	70	ALA	0	-0.028	-0.031	5.556	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	71	PHE	0	0.034	0.000	7.558	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	72	LYS	1	0.860	0.926	6.665	2.563	2.563	0.000	0.000	0.000	0.000
18	A	73	MET	0	-0.056	-0.018	9.981	0.093	0.093	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.015	-0.002	13.572	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	75	SER	0	0.055	0.032	16.011	0.036	0.036	0.000	0.000	0.000	0.000
21	A	76	GLY	0	-0.012	0.000	19.424	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	77	ALA	0	-0.017	-0.009	21.648	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	78	ALA	0	0.036	0.004	23.398	0.021	0.021	0.000	0.000	0.000	0.000
24	A	79	ASN	0	0.006	-0.006	26.904	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	80	VAL	0	-0.020	-0.001	25.858	0.015	0.015	0.000	0.000	0.000	0.000
26	A	81	VAL	0	-0.028	-0.007	20.198	0.005	0.005	0.000	0.000	0.000	0.000
27	A	82	GLY	0	0.058	0.032	22.324	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	83	PRO	0	-0.003	0.008	19.323	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	84	LYS	1	0.907	0.941	11.404	0.910	0.910	0.000	0.000	0.000	0.000
30	A	85	ILE	0	0.020	0.013	14.604	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	86	CYS	0	-0.082	-0.010	10.157	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	87	LEU	0	0.090	0.025	10.402	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	88	GLU	-1	-0.752	-0.877	8.333	0.466	0.466	0.000	0.000	0.000	0.000
34	A	89	ASP	-1	-0.861	-0.942	6.088	-0.793	-0.793	0.000	0.000	0.000	0.000
35	A	90	ASN	0	-0.015	0.013	8.062	0.131	0.131	0.000	0.000	0.000	0.000
36	A	91	VAL	0	-0.017	-0.024	11.894	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	92	LEU	0	0.025	0.022	13.786	0.084	0.084	0.000	0.000	0.000	0.000
38	A	93	MET	0	-0.015	0.010	16.731	0.051	0.051	0.000	0.000	0.000	0.000
39	A	94	SER	0	-0.010	-0.004	16.524	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	95	GLY	0	0.068	0.028	18.656	0.039	0.039	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.007	-0.003	17.470	0.024	0.024	0.000	0.000	0.000	0.000
42	A	97	LYS	1	0.839	0.919	17.720	0.208	0.208	0.000	0.000	0.000	0.000
43	A	98	ASN	0	-0.002	0.013	20.440	0.020	0.020	0.000	0.000	0.000	0.000
44	A	99	ASN	0	-0.007	-0.022	20.827	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	100	VAL	0	-0.031	-0.004	20.925	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	101	GLY	0	0.041	0.017	24.235	0.014	0.014	0.000	0.000	0.000	0.000
47	A	102	ARG	1	0.841	0.899	26.604	0.139	0.139	0.000	0.000	0.000	0.000
48	A	103	GLY	0	0.005	0.008	28.377	0.015	0.015	0.000	0.000	0.000	0.000
49	A	104	ILE	0	-0.037	-0.010	25.133	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	105	ASN	0	-0.024	-0.027	22.309	0.023	0.023	0.000	0.000	0.000	0.000
51	A	106	ILE	0	0.003	-0.006	22.193	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	107	ALA	0	0.017	-0.003	18.447	0.013	0.013	0.000	0.000	0.000	0.000
53	A	108	LEU	0	-0.001	0.014	20.127	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	109	VAL	0	0.017	0.002	15.799	0.004	0.004	0.000	0.000	0.000	0.000
55	A	110	ASN	0	0.056	0.040	19.200	0.016	0.016	0.000	0.000	0.000	0.000
56	A	111	GLY	0	0.039	0.006	18.425	0.010	0.010	0.000	0.000	0.000	0.000
57	A	112	LYS	1	0.875	0.938	18.718	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	113	THR	0	-0.033	-0.055	18.035	0.027	0.027	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.017	0.021	14.821	0.040	0.040	0.000	0.000	0.000	0.000
60	A	115	GLU	-1	-0.888	-0.917	15.315	0.106	0.106	0.000	0.000	0.000	0.000
61	A	116	VAL	0	-0.037	-0.035	17.238	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	117	ILE	0	-0.023	-0.001	19.471	0.021	0.021	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.775	-0.882	22.737	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	119	THR	0	-0.078	-0.031	20.496	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	120	LYS	1	0.844	0.905	23.397	0.098	0.098	0.000	0.000	0.000	0.000
66	A	121	PHE	0	0.010	0.010	25.189	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	122	PHE	0	0.034	0.026	27.282	0.014	0.014	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.723	-0.836	30.184	-0.153	-0.153	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.014	-0.004	30.922	0.012	0.012	0.000	0.000	0.000	0.000
70	A	125	TRP	0	0.041	0.027	33.065	0.000	0.000	0.000	0.000	0.000	0.000
71	A	126	GLY	0	-0.025	-0.025	35.247	0.008	0.008	0.000	0.000	0.000	0.000
72	A	127	GLY	0	-0.013	0.006	35.911	0.007	0.007	0.000	0.000	0.000	0.000
73	A	128	ASP	-1	-0.834	-0.920	36.903	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	129	VAL	0	0.018	0.006	34.969	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	130	ALA	0	0.004	0.003	35.796	0.000	0.000	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.020	0.000	34.971	0.002	0.002	0.000	0.000	0.000	0.000
77	A	132	PHE	0	0.014	0.010	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	133	ILE	0	-0.007	-0.015	32.022	0.000	0.000	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.963	-0.977	34.090	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	135	PHE	0	0.020	-0.004	25.860	0.004	0.004	0.000	0.000	0.000	0.000
81	A	136	LEU	0	-0.025	-0.014	28.040	0.003	0.003	0.000	0.000	0.000	0.000
82	A	137	LYS	1	0.815	0.897	30.469	0.059	0.059	0.000	0.000	0.000	0.000
83	A	138	THR	0	-0.055	-0.019	31.103	0.008	0.008	0.000	0.000	0.000	0.000
84	A	139	ILE	0	-0.021	0.010	25.881	0.007	0.007	0.000	0.000	0.000	0.000
85	A	140	GLN	0	0.021	0.013	27.906	0.009	0.009	0.000	0.000	0.000	0.000
86	A	141	ASP	-1	-0.886	-0.950	26.932	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	142	GLY	0	-0.062	-0.029	23.961	0.011	0.011	0.000	0.000	0.000	0.000
88	A	143	THR	0	-0.031	-0.020	22.213	0.014	0.014	0.000	0.000	0.000	0.000
89	A	144	VAL	0	0.005	-0.011	16.268	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	145	VAL	0	-0.022	-0.018	19.698	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	146	LEU	0	-0.011	-0.003	14.462	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	147	MET	0	-0.020	-0.009	18.828	0.013	0.013	0.000	0.000	0.000	0.000
93	A	148	ALA	0	0.014	0.003	19.032	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	149	THR	0	0.065	0.047	21.144	0.020	0.020	0.000	0.000	0.000	0.000
95	A	150	TYR	0	-0.012	-0.012	22.926	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.847	-0.901	25.329	-0.177	-0.177	0.000	0.000	0.000	0.000
97	A	152	ASP	-1	-0.710	-0.869	28.421	-0.178	-0.178	0.000	0.000	0.000	0.000
98	A	153	GLY	0	-0.030	-0.012	28.498	0.006	0.006	0.000	0.000	0.000	0.000
99	A	154	ALA	0	0.022	0.000	29.524	0.006	0.006	0.000	0.000	0.000	0.000
100	A	155	THR	0	-0.040	-0.039	32.366	0.011	0.011	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.776	0.883	35.229	0.115	0.115	0.000	0.000	0.000	0.000
102	A	157	LEU	0	-0.047	0.000	30.591	0.008	0.008	0.000	0.000	0.000	0.000
103	A	158	THR	0	0.042	0.021	35.060	0.002	0.002	0.000	0.000	0.000	0.000
104	A	159	ASP	-1	-0.867	-0.952	35.992	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	160	GLU	-1	-0.887	-0.941	36.336	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.009	0.007	33.040	0.001	0.001	0.000	0.000	0.000	0.000
107	A	162	ARG	1	0.856	0.911	31.728	0.136	0.136	0.000	0.000	0.000	0.000
108	A	163	ARG	1	0.958	0.985	31.609	0.065	0.065	0.000	0.000	0.000	0.000
109	A	164	LEU	0	0.029	0.024	31.458	0.002	0.002	0.000	0.000	0.000	0.000
110	A	165	ILE	0	-0.012	-0.010	26.221	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	166	ALA	0	-0.001	-0.004	27.195	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	167	GLU	-1	-0.966	-0.983	28.589	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	168	LEU	0	-0.073	-0.020	24.604	0.008	0.008	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.022	0.004	24.046	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	170	SER	0	-0.066	-0.015	24.332	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	171	THR	0	0.036	0.000	25.513	0.009	0.009	0.000	0.000	0.000	0.000
117	A	172	SER	0	0.021	0.001	25.344	0.002	0.002	0.000	0.000	0.000	0.000
118	A	173	ILE	0	-0.015	0.011	27.420	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	174	THR	0	0.003	-0.007	28.891	0.002	0.002	0.000	0.000	0.000	0.000
120	A	175	SER	0	0.015	0.007	30.372	0.008	0.008	0.000	0.000	0.000	0.000
121	A	176	LEU	0	-0.068	-0.002	27.108	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	177	GLY	0	0.072	0.028	30.656	0.018	0.018	0.000	0.000	0.000	0.000
123	A	178	PHE	0	-0.040	-0.038	31.339	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	179	ARG	1	0.812	0.886	30.105	0.195	0.195	0.000	0.000	0.000	0.000
125	A	180	ASP	-1	-0.832	-0.875	27.712	-0.241	-0.241	0.000	0.000	0.000	0.000
126	A	181	ASN	0	-0.079	-0.062	22.773	0.013	0.013	0.000	0.000	0.000	0.000
127	A	182	TRP	0	0.019	-0.010	22.614	0.001	0.001	0.000	0.000	0.000	0.000
128	A	183	VAL	0	-0.017	-0.015	17.043	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	184	PHE	0	-0.007	0.001	19.453	0.007	0.007	0.000	0.000	0.000	0.000
130	A	185	CYS	0	0.021	-0.004	15.992	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.035	0.041	18.043	0.013	0.013	0.000	0.000	0.000	0.000
132	A	187	GLY	0	-0.023	-0.024	20.059	0.006	0.006	0.000	0.000	0.000	0.000
133	A	188	LYS	1	0.920	0.978	22.607	0.026	0.026	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.067	0.031	25.598	0.011	0.011	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.060	-0.021	20.460	0.019	0.019	0.000	0.000	0.000	0.000
136	A	191	LYS	1	0.931	0.958	24.133	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	192	THR	0	0.037	0.027	20.683	0.023	0.023	0.000	0.000	0.000	0.000
138	A	193	LYS	1	0.958	0.967	21.961	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	194	SER	0	0.009	0.007	23.141	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	195	PRO	0	0.013	0.014	23.100	0.010	0.010	0.000	0.000	0.000	0.000
141	A	196	PHE	0	-0.021	-0.016	24.256	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	197	GLU	-1	-0.955	-0.994	25.820	0.059	0.059	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.038	0.025	25.521	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	199	HIS	0	-0.043	-0.030	26.686	0.017	0.017	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.050	0.037	26.797	0.003	0.003	0.000	0.000	0.000	0.000
146	A	201	LYS	1	0.923	0.962	26.558	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	202	ASN	0	0.008	0.012	29.496	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	203	ASN	0	-0.026	-0.029	29.269	0.016	0.016	0.000	0.000	0.000	0.000
149	A	204	LYS	1	0.944	0.962	32.138	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	205	GLU	-1	-0.900	-0.931	29.498	0.033	0.033	0.000	0.000	0.000	0.000
151	A	206	THR	0	0.032	0.014	28.660	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	207	ASN	0	-0.101	-0.056	32.014	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	208	LYS	1	0.967	0.992	34.450	0.036	0.036	0.000	0.000	0.000	0.000
154	A	209	TYR	0	0.009	0.005	36.148	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	210	GLU	-1	-0.858	-0.917	38.105	0.002	0.002	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.109	-0.059	38.035	0.006	0.006	0.000	0.000	0.000	0.000
157	A	212	TRP	0	-0.004	-0.008	37.539	0.004	0.004	0.000	0.000	0.000	0.000
158	A	213	PRO	0	0.010	0.009	32.767	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	214	GLU	-1	-0.946	-0.984	30.988	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	215	VAL	0	-0.015	-0.011	33.948	0.006	0.006	0.000	0.000	0.000	0.000
161	A	216	VAL	0	-0.008	0.001	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	217	GLU	-1	-0.933	-0.963	31.979	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	218	MET	0	-0.071	-0.040	29.587	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	219	GLU	-1	-0.948	-0.957	30.884	-0.102	-0.102	0.000	0.000	0.000	0.000
165	A	220	GLY	0	0.014	0.001	30.365	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	221	CYS	0	-0.049	-0.023	30.333	0.001	0.001	0.000	0.000	0.000	0.000
167	A	222	ILE	0	0.024	0.014	30.520	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	223	PRO	0	-0.002	-0.005	29.414	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	224	GLN	0	0.007	0.015	32.571	0.006	0.006	0.000	0.000	0.000	0.000
170	A	225	LYS	1	0.969	0.983	35.462	0.017	0.017	0.000	0.000	0.000	0.000
171	A	226	GLN	0	0.007	0.005	36.571	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:TYR)