FMO DATABASE

FMODB ID: 432QN

Calculation Name: 4LRK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LRK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XAL6

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	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	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1562384.691659
FMO2-HF: Nuclear repulsion	1497815.497077
FMO2-HF: Total energy	-64569.194581
FMO2-MP2: Total energy	-64754.995028

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:142:SER)

Summations of interaction energy for fragment #1(A:142:SER)

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.
-2.858	-1.585	-0.01	-0.469	-0.794	0.001

Interaction energy analysis for fragmet #1(A:142:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.024

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	144	VAL	0	0.012	-0.001	3.904	-0.019	0.876	-0.006	-0.441	-0.448	0.001
4	A	145	PRO	0	-0.007	0.001	6.357	0.537	0.537	0.000	0.000	0.000	0.000
5	A	146	GLY	0	0.034	0.007	9.171	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	147	ASN	0	-0.068	-0.046	12.620	0.066	0.066	0.000	0.000	0.000	0.000
7	A	148	VAL	0	-0.028	-0.019	15.587	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	149	ILE	0	-0.019	-0.014	16.882	0.016	0.016	0.000	0.000	0.000	0.000
9	A	150	GLY	0	0.040	0.027	18.565	0.022	0.022	0.000	0.000	0.000	0.000
10	A	151	LYS	1	0.866	0.931	18.334	0.126	0.126	0.000	0.000	0.000	0.000
11	A	152	GLY	0	0.106	0.061	20.374	0.001	0.001	0.000	0.000	0.000	0.000
12	A	153	GLY	0	-0.029	-0.018	21.274	0.002	0.002	0.000	0.000	0.000	0.000
13	A	154	ASN	0	-0.010	-0.005	19.023	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	155	ALA	0	0.028	0.015	15.748	0.023	0.023	0.000	0.000	0.000	0.000
15	A	156	VAL	0	-0.062	-0.023	14.579	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	157	VAL	0	0.012	0.012	14.475	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	158	TYR	0	0.009	-0.002	11.832	0.012	0.012	0.000	0.000	0.000	0.000
18	A	159	GLU	-1	-0.809	-0.903	13.972	-0.406	-0.406	0.000	0.000	0.000	0.000
19	A	160	ASP	-1	-0.766	-0.873	9.295	-1.482	-1.482	0.000	0.000	0.000	0.000
20	A	161	MET	0	-0.074	-0.027	10.060	0.246	0.246	0.000	0.000	0.000	0.000
21	A	162	GLU	-1	-0.913	-0.947	5.639	-3.212	-3.212	0.000	0.000	0.000	0.000
22	A	163	ASP	-1	-0.835	-0.901	10.076	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	164	THR	0	0.015	0.000	12.859	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	165	THR	0	-0.080	-0.061	15.715	0.051	0.051	0.000	0.000	0.000	0.000
25	A	166	LYS	1	0.880	0.956	12.314	0.320	0.320	0.000	0.000	0.000	0.000
26	A	167	VAL	0	-0.009	-0.010	13.807	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	168	LEU	0	-0.021	-0.008	8.008	0.023	0.023	0.000	0.000	0.000	0.000
28	A	169	LYS	1	0.799	0.884	11.366	0.094	0.094	0.000	0.000	0.000	0.000
29	A	170	MET	0	-0.007	0.004	6.886	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	171	PHE	0	0.020	-0.003	11.612	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	172	THR	0	-0.045	-0.028	13.603	0.028	0.028	0.000	0.000	0.000	0.000
32	A	173	ILE	0	-0.004	-0.008	16.347	0.005	0.005	0.000	0.000	0.000	0.000
33	A	174	SER	0	-0.018	-0.015	15.521	0.006	0.006	0.000	0.000	0.000	0.000
34	A	175	GLN	0	0.005	0.027	15.985	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	176	SER	0	-0.032	-0.047	17.547	0.023	0.023	0.000	0.000	0.000	0.000
36	A	177	HIS	0	0.027	0.003	16.401	0.010	0.010	0.000	0.000	0.000	0.000
37	A	178	GLU	-1	-0.856	-0.922	18.751	0.108	0.108	0.000	0.000	0.000	0.000
38	A	179	GLU	-1	-0.801	-0.839	19.737	0.059	0.059	0.000	0.000	0.000	0.000
39	A	180	VAL	0	0.026	0.018	13.744	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	181	THR	0	-0.058	-0.057	17.021	0.000	0.000	0.000	0.000	0.000	0.000
41	A	182	SER	0	-0.063	-0.037	18.582	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	183	GLU	-1	-0.755	-0.862	17.467	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	184	VAL	0	0.000	-0.003	14.486	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	185	ARG	1	0.914	0.969	17.643	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	186	CYS	0	0.016	0.003	20.919	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	187	PHE	0	0.054	0.025	18.602	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	188	ASN	0	-0.061	-0.056	16.740	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	189	GLN	0	-0.050	-0.017	20.876	0.002	0.002	0.000	0.000	0.000	0.000
49	A	190	TYR	0	0.030	0.028	24.315	0.003	0.003	0.000	0.000	0.000	0.000
50	A	191	TYR	0	-0.006	-0.014	21.754	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	192	GLY	0	-0.004	0.008	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	193	SER	0	-0.040	-0.018	20.239	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	194	GLY	0	0.031	0.017	16.187	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	195	SER	0	-0.057	-0.042	15.998	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	196	ALA	0	-0.007	-0.011	14.499	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	197	GLU	-1	-0.877	-0.915	8.586	-0.235	-0.235	0.000	0.000	0.000	0.000
57	A	198	LYS	1	0.874	0.929	10.524	-0.249	-0.249	0.000	0.000	0.000	0.000
58	A	199	ILE	0	0.017	0.020	4.672	0.021	0.069	-0.001	-0.003	-0.044	0.000
59	A	200	TYR	0	0.001	-0.017	5.497	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	201	ASN	0	0.008	0.005	4.238	0.192	0.345	-0.001	-0.022	-0.131	0.000
61	A	202	ASP	-1	-0.868	-0.944	4.840	0.089	0.216	-0.001	-0.002	-0.123	0.000
62	A	203	ASN	0	-0.111	-0.052	6.247	0.005	0.005	0.000	0.000	0.000	0.000
63	A	204	GLY	0	0.024	0.018	8.462	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	205	ASN	0	-0.037	-0.018	9.616	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	206	VAL	0	0.010	0.001	8.870	0.111	0.111	0.000	0.000	0.000	0.000
66	A	207	ILE	0	-0.018	-0.013	4.769	-0.064	-0.014	-0.001	-0.001	-0.048	0.000
67	A	208	GLY	0	0.032	0.003	9.305	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	209	ILE	0	-0.041	-0.007	10.148	0.063	0.063	0.000	0.000	0.000	0.000
69	A	210	ARG	1	0.774	0.876	6.091	1.318	1.318	0.000	0.000	0.000	0.000
70	A	211	MET	0	-0.041	-0.023	10.867	0.084	0.084	0.000	0.000	0.000	0.000
71	A	212	ASN	0	0.047	0.019	14.642	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	213	LYS	1	0.831	0.926	16.161	0.423	0.423	0.000	0.000	0.000	0.000
73	A	214	ILE	0	-0.029	-0.001	18.916	0.013	0.013	0.000	0.000	0.000	0.000
74	A	215	ASN	0	-0.017	-0.003	22.314	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	216	GLY	0	0.034	0.006	25.746	0.011	0.011	0.000	0.000	0.000	0.000
76	A	217	GLU	-1	-0.939	-0.965	27.496	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	218	SER	0	-0.019	-0.037	28.589	0.008	0.008	0.000	0.000	0.000	0.000
78	A	219	LEU	0	0.011	0.002	29.968	0.003	0.003	0.000	0.000	0.000	0.000
79	A	220	LEU	0	0.002	0.009	30.719	0.004	0.004	0.000	0.000	0.000	0.000
80	A	221	ASP	-1	-0.910	-0.924	31.559	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	222	ILE	0	-0.058	-0.019	32.932	0.000	0.000	0.000	0.000	0.000	0.000
82	A	223	PRO	0	-0.041	-0.027	36.562	0.004	0.004	0.000	0.000	0.000	0.000
83	A	224	SER	0	-0.058	-0.036	40.108	0.004	0.004	0.000	0.000	0.000	0.000
84	A	225	LEU	0	0.012	0.007	36.942	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	226	PRO	0	-0.005	0.007	39.833	0.003	0.003	0.000	0.000	0.000	0.000
86	A	227	ALA	0	0.073	0.011	42.243	0.000	0.000	0.000	0.000	0.000	0.000
87	A	228	GLN	0	-0.035	-0.019	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	229	ALA	0	0.029	0.023	38.553	0.000	0.000	0.000	0.000	0.000	0.000
89	A	230	GLU	-1	-0.829	-0.891	39.067	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	231	GLN	0	-0.084	-0.058	40.326	0.002	0.002	0.000	0.000	0.000	0.000
91	A	232	ALA	0	0.038	0.035	35.892	0.001	0.001	0.000	0.000	0.000	0.000
92	A	233	ILE	0	-0.010	-0.003	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	234	TYR	0	-0.082	-0.074	36.289	0.003	0.003	0.000	0.000	0.000	0.000
94	A	235	ASP	-1	-0.842	-0.913	35.788	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	236	MET	0	-0.049	-0.004	30.800	0.000	0.000	0.000	0.000	0.000	0.000
96	A	237	PHE	0	0.045	0.004	32.530	0.002	0.002	0.000	0.000	0.000	0.000
97	A	238	ASP	-1	-0.796	-0.874	34.644	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	239	ARG	1	0.809	0.902	27.150	0.043	0.043	0.000	0.000	0.000	0.000
99	A	240	LEU	0	-0.021	-0.006	28.193	0.003	0.003	0.000	0.000	0.000	0.000
100	A	241	GLU	-1	-0.750	-0.826	31.188	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	242	LYS	1	0.771	0.871	33.951	0.015	0.015	0.000	0.000	0.000	0.000
102	A	243	LYS	1	0.805	0.901	27.216	0.012	0.012	0.000	0.000	0.000	0.000
103	A	244	GLY	0	-0.023	-0.011	29.971	0.005	0.005	0.000	0.000	0.000	0.000
104	A	245	ILE	0	-0.062	-0.028	26.263	0.003	0.003	0.000	0.000	0.000	0.000
105	A	246	LEU	0	0.018	0.017	30.079	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	247	PHE	0	-0.015	-0.020	26.933	0.003	0.003	0.000	0.000	0.000	0.000
107	A	248	VAL	0	0.018	0.007	28.543	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	249	ASP	-1	-0.841	-0.891	27.690	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	250	THR	0	-0.002	0.005	29.535	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	251	THR	0	-0.024	-0.040	30.526	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	252	GLU	-1	-0.816	-0.925	31.343	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	253	THR	0	-0.005	-0.010	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	254	ASN	0	-0.047	-0.005	25.379	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	255	VAL	0	-0.003	-0.011	27.115	0.000	0.000	0.000	0.000	0.000	0.000
115	A	256	LEU	0	-0.006	0.017	24.443	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	257	TYR	0	-0.010	-0.033	28.879	0.007	0.007	0.000	0.000	0.000	0.000
117	A	258	ASP	-1	-0.767	-0.872	29.962	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	259	ARG	1	0.971	0.970	31.897	0.088	0.088	0.000	0.000	0.000	0.000
119	A	260	MET	0	-0.095	-0.034	31.333	0.004	0.004	0.000	0.000	0.000	0.000
120	A	261	ARG	1	0.807	0.885	27.277	0.109	0.109	0.000	0.000	0.000	0.000
121	A	262	ASN	0	-0.035	0.003	34.055	0.004	0.004	0.000	0.000	0.000	0.000
122	A	263	GLU	-1	-0.827	-0.904	28.920	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	264	PHE	0	0.008	-0.013	31.463	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	265	ASN	0	-0.062	-0.058	26.120	0.010	0.010	0.000	0.000	0.000	0.000
125	A	266	PRO	0	0.026	0.022	26.641	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	267	ILE	0	-0.004	0.007	21.504	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	268	ASP	-1	-0.811	-0.907	20.706	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	269	ILE	0	-0.068	-0.027	22.613	0.012	0.012	0.000	0.000	0.000	0.000
129	A	270	SER	0	0.017	0.002	23.064	0.009	0.009	0.000	0.000	0.000	0.000
130	A	271	SER	0	0.016	-0.013	25.245	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	272	TYR	0	-0.004	0.002	28.502	0.006	0.006	0.000	0.000	0.000	0.000
132	A	273	ASN	0	-0.057	-0.029	27.654	0.005	0.005	0.000	0.000	0.000	0.000
133	A	274	VAL	0	0.014	0.015	31.748	0.000	0.000	0.000	0.000	0.000	0.000
134	A	275	SER	0	-0.035	-0.032	33.753	0.003	0.003	0.000	0.000	0.000	0.000
135	A	276	ASP	-1	-0.894	-0.944	35.555	0.037	0.037	0.000	0.000	0.000	0.000
136	A	277	ILE	0	-0.039	-0.019	37.418	0.000	0.000	0.000	0.000	0.000	0.000
137	A	278	SER	0	-0.029	-0.012	35.363	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	279	TRP	0	-0.012	-0.002	33.199	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	280	SER	0	0.028	-0.003	37.079	0.001	0.001	0.000	0.000	0.000	0.000
140	A	281	GLU	-1	-0.828	-0.947	38.595	0.014	0.014	0.000	0.000	0.000	0.000
141	A	282	HIS	0	-0.026	-0.003	40.165	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	283	GLN	0	0.018	0.032	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	284	VAL	0	0.038	0.033	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	285	MET	0	0.002	0.004	37.497	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	286	GLN	0	-0.024	-0.006	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	287	SER	0	-0.033	-0.036	36.853	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	288	TYR	0	-0.064	-0.058	33.466	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	289	HIS	0	0.001	-0.002	36.802	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	290	GLY	0	0.007	0.004	40.049	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	291	GLY	0	0.052	0.026	36.161	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	292	LYS	1	0.844	0.895	36.923	0.009	0.009	0.000	0.000	0.000	0.000
152	A	293	LEU	0	-0.053	-0.031	37.783	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	294	ASP	-1	-0.950	-0.960	37.820	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	295	LEU	0	0.030	0.016	33.126	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	296	ILE	0	-0.014	-0.008	37.260	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	297	SER	0	-0.012	-0.001	40.008	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	298	VAL	0	0.012	0.016	36.782	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	299	VAL	0	-0.011	-0.011	37.001	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	300	LEU	0	-0.001	-0.011	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	301	SER	0	-0.061	-0.040	42.697	0.000	0.000	0.000	0.000	0.000	0.000
161	A	302	LYS	1	0.806	0.925	37.154	0.053	0.053	0.000	0.000	0.000	0.000
162	A	303	ILE	0	-0.076	-0.012	42.059	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:SER)