FMO DATABASE

FMODB ID: QYLZY

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	OptAll
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	-1528368.981236
FMO2-HF: Nuclear repulsion	1461447.492201
FMO2-HF: Total energy	-66921.489035
FMO2-MP2: Total energy	-67111.840992

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.
-18.644	-8.299	9.523	-5.741	-14.127	-0.002

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 : -0.014 / q_NPA : -0.021

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	-0.080	-0.042	3.867	-1.777	-0.497	-0.003	-0.524	-0.753	0.002
4	A	59	GLY	0	0.006	0.017	3.729	0.571	0.894	0.002	-0.087	-0.239	0.000
5	A	60	ILE	0	-0.049	-0.011	2.451	-0.436	0.720	0.916	-0.464	-1.608	-0.002
6	A	61	SER	0	0.021	-0.001	2.501	-6.559	-4.179	2.408	-1.934	-2.853	-0.026
7	A	62	LYS	1	0.933	0.957	2.721	-6.967	-3.962	2.826	-2.201	-3.630	0.000
8	A	63	ALA	0	0.008	0.020	2.589	-5.033	-3.208	3.303	-0.422	-4.706	0.021
9	A	64	CYS	0	-0.033	-0.003	4.037	-1.840	-1.464	0.071	-0.109	-0.338	0.003
10	A	65	PRO	0	0.034	0.025	7.136	0.424	0.424	0.000	0.000	0.000	0.000
11	A	66	GLU	-1	-0.773	-0.888	9.938	0.600	0.600	0.000	0.000	0.000	0.000
12	A	67	LYS	1	0.806	0.887	12.012	-0.651	-0.651	0.000	0.000	0.000	0.000
13	A	68	HIS	0	-0.029	-0.006	10.943	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	69	PHE	0	0.004	0.010	10.148	0.116	0.116	0.000	0.000	0.000	0.000
15	A	70	ALA	0	-0.014	-0.021	5.656	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	71	PHE	0	0.017	-0.010	7.595	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	72	LYS	1	0.859	0.924	6.804	2.437	2.437	0.000	0.000	0.000	0.000
18	A	73	MET	0	-0.061	-0.023	9.928	0.101	0.101	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.011	-0.004	13.602	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	75	SER	0	0.046	0.022	16.355	0.031	0.031	0.000	0.000	0.000	0.000
21	A	76	GLY	0	-0.018	-0.005	19.877	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	77	ALA	0	-0.010	0.003	21.838	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	78	ALA	0	0.041	0.007	23.425	0.026	0.026	0.000	0.000	0.000	0.000
24	A	79	ASN	0	0.043	0.004	26.746	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	80	VAL	0	-0.029	0.007	26.438	0.012	0.012	0.000	0.000	0.000	0.000
26	A	81	VAL	0	-0.012	-0.002	20.738	0.002	0.002	0.000	0.000	0.000	0.000
27	A	82	GLY	0	0.052	0.030	22.791	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	83	PRO	0	0.000	0.005	19.600	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	84	LYS	1	0.903	0.944	11.750	0.904	0.904	0.000	0.000	0.000	0.000
30	A	85	ILE	0	0.025	0.012	14.664	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	86	CYS	0	-0.107	-0.030	10.511	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	87	LEU	0	0.085	0.026	10.354	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	88	GLU	-1	-0.740	-0.863	8.577	0.522	0.522	0.000	0.000	0.000	0.000
34	A	89	ASP	-1	-0.800	-0.915	6.080	-0.354	-0.354	0.000	0.000	0.000	0.000
35	A	90	ASN	0	-0.049	-0.004	8.677	0.006	0.006	0.000	0.000	0.000	0.000
36	A	91	VAL	0	0.000	-0.017	12.509	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	92	LEU	0	0.034	0.028	14.214	0.066	0.066	0.000	0.000	0.000	0.000
38	A	93	MET	0	-0.018	0.008	16.820	0.048	0.048	0.000	0.000	0.000	0.000
39	A	94	SER	0	0.000	-0.004	17.059	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	95	GLY	0	0.063	0.030	19.152	0.039	0.039	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.005	-0.003	18.084	0.024	0.024	0.000	0.000	0.000	0.000
42	A	97	LYS	1	0.819	0.919	18.214	0.200	0.200	0.000	0.000	0.000	0.000
43	A	98	ASN	0	-0.017	-0.007	20.838	0.022	0.022	0.000	0.000	0.000	0.000
44	A	99	ASN	0	0.002	-0.015	21.009	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	100	VAL	0	-0.029	-0.004	21.079	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	101	GLY	0	0.036	0.012	24.435	0.011	0.011	0.000	0.000	0.000	0.000
47	A	102	ARG	1	0.809	0.885	26.801	0.140	0.140	0.000	0.000	0.000	0.000
48	A	103	GLY	0	-0.001	0.008	28.823	0.015	0.015	0.000	0.000	0.000	0.000
49	A	104	ILE	0	-0.044	-0.011	24.851	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	105	ASN	0	-0.016	-0.019	22.464	0.023	0.023	0.000	0.000	0.000	0.000
51	A	106	ILE	0	-0.001	-0.010	22.187	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	107	ALA	0	0.011	-0.002	18.710	0.011	0.011	0.000	0.000	0.000	0.000
53	A	108	LEU	0	0.014	0.020	20.587	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	109	VAL	0	0.010	0.000	16.112	0.000	0.000	0.000	0.000	0.000	0.000
55	A	110	ASN	0	0.068	0.036	19.494	0.007	0.007	0.000	0.000	0.000	0.000
56	A	111	GLY	0	0.033	0.010	18.712	0.019	0.019	0.000	0.000	0.000	0.000
57	A	112	LYS	1	0.880	0.937	19.215	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	113	THR	0	-0.072	-0.073	17.390	0.028	0.028	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.009	0.014	14.627	0.041	0.041	0.000	0.000	0.000	0.000
60	A	115	GLU	-1	-0.869	-0.900	15.646	0.113	0.113	0.000	0.000	0.000	0.000
61	A	116	VAL	0	-0.026	-0.028	17.378	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	117	ILE	0	-0.013	0.000	19.588	0.019	0.019	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.770	-0.872	22.705	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	119	THR	0	-0.088	-0.045	20.676	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	120	LYS	1	0.836	0.905	23.612	0.091	0.091	0.000	0.000	0.000	0.000
66	A	121	PHE	0	0.017	0.016	25.164	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	122	PHE	0	0.043	0.026	27.373	0.014	0.014	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.720	-0.831	30.523	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.018	-0.005	30.871	0.011	0.011	0.000	0.000	0.000	0.000
70	A	125	TRP	0	0.043	0.026	33.057	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	126	GLY	0	-0.016	-0.013	35.417	0.009	0.009	0.000	0.000	0.000	0.000
72	A	127	GLY	0	-0.029	-0.009	35.900	0.008	0.008	0.000	0.000	0.000	0.000
73	A	128	ASP	-1	-0.826	-0.911	36.984	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	129	VAL	0	0.000	-0.002	34.510	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	130	ALA	0	0.002	0.006	35.725	0.001	0.001	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.033	0.007	35.004	0.002	0.002	0.000	0.000	0.000	0.000
77	A	132	PHE	0	0.008	0.008	27.957	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	133	ILE	0	0.003	-0.009	32.041	0.001	0.001	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.956	-0.970	34.287	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	135	PHE	0	0.021	-0.003	25.928	0.003	0.003	0.000	0.000	0.000	0.000
81	A	136	LEU	0	-0.027	-0.017	27.941	0.005	0.005	0.000	0.000	0.000	0.000
82	A	137	LYS	1	0.833	0.911	30.516	0.051	0.051	0.000	0.000	0.000	0.000
83	A	138	THR	0	-0.083	-0.038	31.269	0.008	0.008	0.000	0.000	0.000	0.000
84	A	139	ILE	0	-0.027	0.004	26.039	0.008	0.008	0.000	0.000	0.000	0.000
85	A	140	GLN	0	0.033	0.015	28.226	0.011	0.011	0.000	0.000	0.000	0.000
86	A	141	ASP	-1	-0.854	-0.915	27.147	0.008	0.008	0.000	0.000	0.000	0.000
87	A	142	GLY	0	-0.045	-0.027	24.468	0.012	0.012	0.000	0.000	0.000	0.000
88	A	143	THR	0	-0.045	-0.030	22.693	0.014	0.014	0.000	0.000	0.000	0.000
89	A	144	VAL	0	0.013	-0.002	16.538	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	145	VAL	0	-0.024	-0.016	20.027	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	146	LEU	0	-0.010	-0.004	14.475	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	147	MET	0	-0.017	-0.011	18.837	0.015	0.015	0.000	0.000	0.000	0.000
93	A	148	ALA	0	0.013	0.002	19.089	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	149	THR	0	0.052	0.034	21.165	0.021	0.021	0.000	0.000	0.000	0.000
95	A	150	TYR	0	-0.049	-0.028	23.223	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.810	-0.891	25.726	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	152	ASP	-1	-0.729	-0.857	28.944	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	153	GLY	0	-0.012	-0.003	28.269	0.001	0.001	0.000	0.000	0.000	0.000
99	A	154	ALA	0	0.015	-0.003	29.277	0.008	0.008	0.000	0.000	0.000	0.000
100	A	155	THR	0	-0.036	-0.041	32.175	0.011	0.011	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.783	0.887	35.028	0.111	0.111	0.000	0.000	0.000	0.000
102	A	157	LEU	0	-0.034	-0.007	30.271	0.008	0.008	0.000	0.000	0.000	0.000
103	A	158	THR	0	0.048	0.025	34.771	0.000	0.000	0.000	0.000	0.000	0.000
104	A	159	ASP	-1	-0.856	-0.943	35.873	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	160	GLU	-1	-0.878	-0.938	36.125	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.035	0.020	32.591	0.001	0.001	0.000	0.000	0.000	0.000
107	A	162	ARG	1	0.802	0.884	31.630	0.127	0.127	0.000	0.000	0.000	0.000
108	A	163	ARG	1	0.940	0.980	31.492	0.056	0.056	0.000	0.000	0.000	0.000
109	A	164	LEU	0	0.033	0.025	31.352	0.000	0.000	0.000	0.000	0.000	0.000
110	A	165	ILE	0	-0.019	-0.015	26.102	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	166	ALA	0	0.006	-0.001	26.949	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	167	GLU	-1	-0.969	-0.991	28.289	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	168	LEU	0	-0.046	-0.012	24.590	0.009	0.009	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.013	-0.004	23.981	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	170	SER	0	-0.058	-0.009	24.491	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	171	THR	0	0.068	0.015	25.322	0.006	0.006	0.000	0.000	0.000	0.000
117	A	172	SER	0	0.021	0.006	24.944	0.004	0.004	0.000	0.000	0.000	0.000
118	A	173	ILE	0	-0.021	0.007	27.179	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	174	THR	0	-0.035	-0.025	28.905	0.006	0.006	0.000	0.000	0.000	0.000
120	A	175	SER	0	0.005	-0.002	30.585	0.007	0.007	0.000	0.000	0.000	0.000
121	A	176	LEU	0	-0.070	0.001	26.782	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	177	GLY	0	0.068	0.019	30.452	0.017	0.017	0.000	0.000	0.000	0.000
123	A	178	PHE	0	-0.057	-0.038	31.504	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	179	ARG	1	0.821	0.884	30.022	0.190	0.190	0.000	0.000	0.000	0.000
125	A	180	ASP	-1	-0.834	-0.883	27.953	-0.229	-0.229	0.000	0.000	0.000	0.000
126	A	181	ASN	0	-0.065	-0.043	23.039	0.015	0.015	0.000	0.000	0.000	0.000
127	A	182	TRP	0	0.038	-0.001	22.410	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	183	VAL	0	-0.005	-0.018	16.883	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	184	PHE	0	-0.002	0.003	19.062	0.006	0.006	0.000	0.000	0.000	0.000
130	A	185	CYS	0	0.014	-0.006	15.921	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.033	0.035	17.923	0.010	0.010	0.000	0.000	0.000	0.000
132	A	187	GLY	0	-0.026	-0.018	20.058	0.007	0.007	0.000	0.000	0.000	0.000
133	A	188	LYS	1	0.878	0.946	22.596	0.003	0.003	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.049	0.022	25.616	0.012	0.012	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.064	-0.020	20.454	0.019	0.019	0.000	0.000	0.000	0.000
136	A	191	LYS	1	0.949	0.965	24.038	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	192	THR	0	0.025	0.024	20.562	0.018	0.018	0.000	0.000	0.000	0.000
138	A	193	LYS	1	0.803	0.880	21.882	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	194	SER	0	-0.005	-0.007	23.382	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	195	PRO	0	0.007	0.011	23.044	0.012	0.012	0.000	0.000	0.000	0.000
141	A	196	PHE	0	0.014	-0.003	24.023	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	197	GLU	-1	-0.819	-0.904	25.130	0.105	0.105	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.044	0.020	25.230	0.004	0.004	0.000	0.000	0.000	0.000
144	A	199	HIS	0	-0.002	0.001	26.360	0.017	0.017	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.066	0.040	26.576	0.001	0.001	0.000	0.000	0.000	0.000
146	A	201	LYS	1	0.846	0.919	26.043	-0.112	-0.112	0.000	0.000	0.000	0.000
147	A	202	ASN	0	-0.003	0.003	29.225	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	203	ASN	0	-0.021	-0.035	28.670	0.017	0.017	0.000	0.000	0.000	0.000
149	A	204	LYS	1	0.863	0.923	31.620	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	205	GLU	-1	-0.865	-0.911	28.853	0.056	0.056	0.000	0.000	0.000	0.000
151	A	206	THR	0	-0.061	-0.036	28.222	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	207	ASN	0	-0.043	-0.025	31.617	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	208	LYS	1	0.951	0.986	33.992	0.021	0.021	0.000	0.000	0.000	0.000
154	A	209	TYR	0	0.015	0.013	35.684	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	210	GLU	-1	-0.815	-0.897	37.889	0.023	0.023	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.039	-0.014	38.257	0.006	0.006	0.000	0.000	0.000	0.000
157	A	212	TRP	0	-0.021	-0.018	36.865	0.006	0.006	0.000	0.000	0.000	0.000
158	A	213	PRO	0	0.023	0.018	32.152	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	214	GLU	-1	-0.932	-0.985	30.991	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	215	VAL	0	-0.022	-0.012	33.723	0.007	0.007	0.000	0.000	0.000	0.000
161	A	216	VAL	0	-0.013	0.004	29.433	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	217	GLU	-1	-0.921	-0.959	31.355	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	218	MET	0	-0.077	-0.043	28.942	0.001	0.001	0.000	0.000	0.000	0.000
164	A	219	GLU	-1	-0.934	-0.947	30.387	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	220	GLY	0	0.014	-0.003	29.850	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	221	CYS	0	-0.059	-0.030	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	222	ILE	0	0.013	0.011	30.279	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	223	PRO	0	0.007	-0.001	29.175	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	224	GLN	0	-0.010	0.003	32.285	0.006	0.006	0.000	0.000	0.000	0.000
170	A	225	LYS	1	0.963	0.981	35.146	0.005	0.005	0.000	0.000	0.000	0.000
171	A	226	GLN	0	0.027	0.018	36.700	-0.006	-0.006	0.000	0.000	0.000	0.000

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