FMO DATABASE

FMODB ID: Z6ZKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1520845.659626
FMO2-HF: Nuclear repulsion	1453925.237302
FMO2-HF: Total energy	-66920.422324
FMO2-MP2: Total energy	-67110.587238

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.
-13.966	-4.779	6.371	-5.044	-10.516	-0.014

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 : -0.001 / q_NPA : -0.015

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	-0.082	-0.050	3.867	-1.159	0.120	-0.002	-0.520	-0.757	0.001
4	A	59	GLY	0	-0.019	0.006	3.640	0.714	1.101	0.004	-0.103	-0.288	0.000
5	A	60	ILE	0	-0.071	-0.038	2.690	-0.797	0.672	0.607	-0.467	-1.609	-0.002
6	A	61	SER	0	0.020	0.001	2.435	-6.410	-4.335	2.397	-1.793	-2.680	-0.025
7	A	62	LYS	1	0.989	0.994	2.924	-4.386	-2.392	0.548	-0.830	-1.713	-0.004
8	A	63	ALA	0	0.012	0.009	2.459	-2.493	-0.863	2.772	-1.221	-3.181	0.014
9	A	64	CYS	0	-0.041	-0.011	4.127	-1.823	-1.470	0.045	-0.110	-0.288	0.002
10	A	65	PRO	0	0.018	0.018	6.853	0.292	0.292	0.000	0.000	0.000	0.000
11	A	66	GLU	-1	-0.885	-0.955	9.860	0.654	0.654	0.000	0.000	0.000	0.000
12	A	67	LYS	1	0.907	0.955	11.976	-0.532	-0.532	0.000	0.000	0.000	0.000
13	A	68	HIS	0	-0.032	-0.019	10.639	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	69	PHE	0	-0.027	0.008	10.241	0.082	0.082	0.000	0.000	0.000	0.000
15	A	70	ALA	0	0.006	-0.010	5.580	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	71	PHE	0	0.020	-0.009	7.551	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	72	LYS	1	0.907	0.961	7.070	2.477	2.477	0.000	0.000	0.000	0.000
18	A	73	MET	0	-0.059	-0.017	9.907	0.083	0.083	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.018	-0.005	13.500	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	75	SER	0	0.053	0.027	15.947	0.034	0.034	0.000	0.000	0.000	0.000
21	A	76	GLY	0	-0.017	-0.002	19.364	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	77	ALA	0	-0.028	-0.018	21.656	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	78	ALA	0	0.031	0.000	23.346	0.022	0.022	0.000	0.000	0.000	0.000
24	A	79	ASN	0	0.006	-0.005	26.846	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	80	VAL	0	-0.022	0.000	25.719	0.014	0.014	0.000	0.000	0.000	0.000
26	A	81	VAL	0	-0.018	-0.001	20.181	0.000	0.000	0.000	0.000	0.000	0.000
27	A	82	GLY	0	0.049	0.028	22.262	0.000	0.000	0.000	0.000	0.000	0.000
28	A	83	PRO	0	0.001	0.010	19.259	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	84	LYS	1	0.910	0.939	11.400	1.086	1.086	0.000	0.000	0.000	0.000
30	A	85	ILE	0	0.020	0.009	14.507	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	86	CYS	0	-0.077	-0.004	10.066	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	87	LEU	0	0.083	0.023	10.431	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	88	GLU	-1	-0.797	-0.910	8.334	0.326	0.326	0.000	0.000	0.000	0.000
34	A	89	ASP	-1	-0.894	-0.967	5.900	-1.439	-1.439	0.000	0.000	0.000	0.000
35	A	90	ASN	0	0.035	0.041	8.062	0.134	0.134	0.000	0.000	0.000	0.000
36	A	91	VAL	0	-0.036	-0.035	11.792	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	92	LEU	0	0.014	0.010	13.662	0.098	0.098	0.000	0.000	0.000	0.000
38	A	93	MET	0	-0.014	0.008	16.731	0.056	0.056	0.000	0.000	0.000	0.000
39	A	94	SER	0	-0.006	-0.006	16.477	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	95	GLY	0	0.069	0.033	18.584	0.045	0.045	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.007	-0.002	17.542	0.029	0.029	0.000	0.000	0.000	0.000
42	A	97	LYS	1	0.890	0.944	17.315	0.276	0.276	0.000	0.000	0.000	0.000
43	A	98	ASN	0	-0.027	0.007	20.320	0.023	0.023	0.000	0.000	0.000	0.000
44	A	99	ASN	0	-0.005	-0.015	20.518	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	100	VAL	0	-0.030	-0.006	20.836	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	101	GLY	0	0.036	0.015	24.164	0.016	0.016	0.000	0.000	0.000	0.000
47	A	102	ARG	1	0.830	0.888	26.533	0.163	0.163	0.000	0.000	0.000	0.000
48	A	103	GLY	0	0.010	0.011	28.315	0.016	0.016	0.000	0.000	0.000	0.000
49	A	104	ILE	0	-0.036	-0.011	25.097	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	105	ASN	0	-0.023	-0.024	22.205	0.023	0.023	0.000	0.000	0.000	0.000
51	A	106	ILE	0	-0.003	-0.008	22.202	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	107	ALA	0	0.026	0.003	18.447	0.011	0.011	0.000	0.000	0.000	0.000
53	A	108	LEU	0	-0.003	0.009	20.129	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	109	VAL	0	0.025	0.008	15.802	0.001	0.001	0.000	0.000	0.000	0.000
55	A	110	ASN	0	0.058	0.034	19.196	0.029	0.029	0.000	0.000	0.000	0.000
56	A	111	GLY	0	0.029	0.003	18.416	0.005	0.005	0.000	0.000	0.000	0.000
57	A	112	LYS	1	0.884	0.945	18.704	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	113	THR	0	0.026	-0.005	18.022	0.026	0.026	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.028	0.031	14.812	0.036	0.036	0.000	0.000	0.000	0.000
60	A	115	GLU	-1	-0.967	-0.981	15.310	0.049	0.049	0.000	0.000	0.000	0.000
61	A	116	VAL	0	-0.035	-0.032	17.195	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	117	ILE	0	-0.037	-0.004	19.470	0.026	0.026	0.000	0.000	0.000	0.000
63	A	118	ASP	-1	-0.819	-0.926	22.740	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	119	THR	0	-0.074	-0.031	20.455	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	120	LYS	1	0.893	0.953	23.403	0.135	0.135	0.000	0.000	0.000	0.000
66	A	121	PHE	0	0.016	0.014	25.197	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	122	PHE	0	0.028	0.019	27.267	0.017	0.017	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.720	-0.843	30.109	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.025	-0.007	30.775	0.014	0.014	0.000	0.000	0.000	0.000
70	A	125	TRP	0	0.023	0.026	32.992	0.002	0.002	0.000	0.000	0.000	0.000
71	A	126	GLY	0	-0.033	-0.033	35.177	0.010	0.010	0.000	0.000	0.000	0.000
72	A	127	GLY	0	-0.016	0.006	35.837	0.007	0.007	0.000	0.000	0.000	0.000
73	A	128	ASP	-1	-0.891	-0.958	36.828	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	129	VAL	0	0.021	0.006	34.837	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	130	ALA	0	0.016	0.011	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.018	-0.001	34.959	0.002	0.002	0.000	0.000	0.000	0.000
77	A	132	PHE	0	0.018	0.013	28.113	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	133	ILE	0	-0.005	-0.014	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	134	GLU	-1	-0.971	-0.983	34.091	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	135	PHE	0	0.023	0.001	25.777	0.003	0.003	0.000	0.000	0.000	0.000
81	A	136	LEU	0	-0.022	-0.017	28.060	0.002	0.002	0.000	0.000	0.000	0.000
82	A	137	LYS	1	0.876	0.942	30.467	0.071	0.071	0.000	0.000	0.000	0.000
83	A	138	THR	0	-0.048	-0.018	30.984	0.007	0.007	0.000	0.000	0.000	0.000
84	A	139	ILE	0	-0.035	0.006	25.878	0.006	0.006	0.000	0.000	0.000	0.000
85	A	140	GLN	0	0.018	0.006	27.895	0.012	0.012	0.000	0.000	0.000	0.000
86	A	141	ASP	-1	-0.894	-0.955	26.925	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	142	GLY	0	-0.074	-0.037	23.952	0.010	0.010	0.000	0.000	0.000	0.000
88	A	143	THR	0	-0.035	-0.016	22.170	0.011	0.011	0.000	0.000	0.000	0.000
89	A	144	VAL	0	0.016	-0.004	16.259	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	145	VAL	0	-0.024	-0.019	19.693	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	146	LEU	0	-0.009	-0.005	14.411	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	147	MET	0	-0.017	-0.007	18.831	0.014	0.014	0.000	0.000	0.000	0.000
93	A	148	ALA	0	0.016	0.005	18.968	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	149	THR	0	0.061	0.044	21.071	0.017	0.017	0.000	0.000	0.000	0.000
95	A	150	TYR	0	0.000	-0.004	22.859	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.928	-0.948	25.262	-0.201	-0.201	0.000	0.000	0.000	0.000
97	A	152	ASP	-1	-0.707	-0.884	28.358	-0.195	-0.195	0.000	0.000	0.000	0.000
98	A	153	GLY	0	-0.028	-0.013	28.428	0.005	0.005	0.000	0.000	0.000	0.000
99	A	154	ALA	0	0.029	0.001	29.454	0.006	0.006	0.000	0.000	0.000	0.000
100	A	155	THR	0	-0.042	-0.031	32.296	0.012	0.012	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.853	0.937	35.166	0.132	0.132	0.000	0.000	0.000	0.000
102	A	157	LEU	0	-0.035	0.004	30.580	0.008	0.008	0.000	0.000	0.000	0.000
103	A	158	THR	0	0.030	0.014	35.067	0.003	0.003	0.000	0.000	0.000	0.000
104	A	159	ASP	-1	-0.867	-0.949	35.996	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	160	GLU	-1	-0.945	-0.987	36.338	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.011	0.007	32.998	0.000	0.000	0.000	0.000	0.000	0.000
107	A	162	ARG	1	0.869	0.925	31.734	0.149	0.149	0.000	0.000	0.000	0.000
108	A	163	ARG	1	0.963	0.984	31.610	0.077	0.077	0.000	0.000	0.000	0.000
109	A	164	LEU	0	0.029	0.020	31.458	0.002	0.002	0.000	0.000	0.000	0.000
110	A	165	ILE	0	-0.004	-0.007	26.114	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	166	ALA	0	-0.001	-0.003	27.195	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	167	GLU	-1	-0.987	-0.990	28.586	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	168	LEU	0	-0.076	-0.020	24.606	0.008	0.008	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.026	0.007	24.042	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	170	SER	0	-0.058	-0.013	24.330	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	171	THR	0	0.033	0.001	25.509	0.011	0.011	0.000	0.000	0.000	0.000
117	A	172	SER	0	0.027	-0.003	25.490	0.002	0.002	0.000	0.000	0.000	0.000
118	A	173	ILE	0	-0.009	0.017	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	174	THR	0	-0.005	-0.016	28.896	0.001	0.001	0.000	0.000	0.000	0.000
120	A	175	SER	0	-0.022	-0.006	30.592	0.003	0.003	0.000	0.000	0.000	0.000
121	A	176	LEU	0	-0.030	0.015	27.052	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	177	GLY	0	0.060	0.019	30.592	0.018	0.018	0.000	0.000	0.000	0.000
123	A	178	PHE	0	-0.043	-0.040	31.276	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	179	ARG	1	0.900	0.948	30.059	0.210	0.210	0.000	0.000	0.000	0.000
125	A	180	ASP	-1	-0.837	-0.881	27.707	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	181	ASN	0	-0.074	-0.051	22.612	0.011	0.011	0.000	0.000	0.000	0.000
127	A	182	TRP	0	0.013	-0.013	22.570	0.001	0.001	0.000	0.000	0.000	0.000
128	A	183	VAL	0	-0.021	-0.019	16.873	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	184	PHE	0	-0.014	0.000	19.427	0.011	0.011	0.000	0.000	0.000	0.000
130	A	185	CYS	0	0.000	-0.009	14.653	0.003	0.003	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.049	0.043	18.043	0.016	0.016	0.000	0.000	0.000	0.000
132	A	187	GLY	0	-0.020	-0.021	20.055	0.001	0.001	0.000	0.000	0.000	0.000
133	A	188	LYS	1	0.933	0.987	22.602	0.054	0.054	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.068	0.030	25.589	0.010	0.010	0.000	0.000	0.000	0.000
135	A	190	ILE	0	-0.052	-0.016	20.496	0.019	0.019	0.000	0.000	0.000	0.000
136	A	191	LYS	1	0.931	0.959	24.121	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	192	THR	0	0.035	0.025	20.519	0.023	0.023	0.000	0.000	0.000	0.000
138	A	193	LYS	1	0.959	0.968	21.952	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	194	SER	0	0.014	0.005	23.128	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	195	PRO	0	0.017	0.018	23.010	0.011	0.011	0.000	0.000	0.000	0.000
141	A	196	PHE	0	-0.031	-0.016	24.246	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	197	GLU	-1	-0.957	-0.994	25.819	0.061	0.061	0.000	0.000	0.000	0.000
143	A	198	GLN	0	0.051	0.028	25.848	0.002	0.002	0.000	0.000	0.000	0.000
144	A	199	HIS	0	-0.047	-0.030	26.490	0.017	0.017	0.000	0.000	0.000	0.000
145	A	200	ILE	0	0.056	0.041	27.082	0.005	0.005	0.000	0.000	0.000	0.000
146	A	201	LYS	1	0.925	0.962	26.916	-0.105	-0.105	0.000	0.000	0.000	0.000
147	A	202	ASN	0	0.014	0.014	29.769	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	203	ASN	0	-0.011	-0.015	29.805	0.018	0.018	0.000	0.000	0.000	0.000
149	A	204	LYS	1	0.974	0.965	32.427	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	205	GLU	-1	-0.969	-0.971	30.253	0.054	0.054	0.000	0.000	0.000	0.000
151	A	206	THR	0	0.042	0.028	29.065	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	207	ASN	0	-0.088	-0.043	32.263	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	208	LYS	1	0.987	1.009	34.708	0.021	0.021	0.000	0.000	0.000	0.000
154	A	209	TYR	0	-0.003	-0.008	36.385	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	210	GLU	-1	-0.857	-0.920	38.384	0.011	0.011	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.119	-0.064	38.309	0.007	0.007	0.000	0.000	0.000	0.000
157	A	212	TRP	0	-0.002	-0.006	37.832	0.005	0.005	0.000	0.000	0.000	0.000
158	A	213	PRO	0	0.004	0.005	33.053	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	214	GLU	-1	-0.969	-0.992	30.959	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	215	VAL	0	-0.010	-0.008	34.207	0.006	0.006	0.000	0.000	0.000	0.000
161	A	216	VAL	0	-0.002	0.004	30.075	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	217	GLU	-1	-0.931	-0.962	32.333	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	218	MET	0	-0.074	-0.042	29.615	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	219	GLU	-1	-0.943	-0.955	31.145	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	220	GLY	0	0.006	-0.009	30.383	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	221	CYS	0	-0.043	-0.019	30.331	0.003	0.003	0.000	0.000	0.000	0.000
167	A	222	ILE	0	0.018	0.014	30.514	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	223	PRO	0	0.002	-0.003	29.517	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	224	GLN	0	0.012	0.015	32.565	0.005	0.005	0.000	0.000	0.000	0.000
170	A	225	LYS	1	0.966	0.981	35.457	0.024	0.024	0.000	0.000	0.000	0.000
171	A	226	GLN	0	0.004	0.005	36.553	-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)