FMO DATABASE

FMODB ID: 53MKZ

Calculation Name: 4L1N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L1N

Chain ID: A

ChEMBL ID:

UniProt ID: A0PXY7

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:

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1643473.037591
FMO2-HF: Nuclear repulsion	1579378.670524
FMO2-HF: Total energy	-64094.367067
FMO2-MP2: Total energy	-64283.284602

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:80:ASP)

Summations of interaction energy for fragment #1(A:80: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.
-143.352	-151.198	30.483	-15.241	-7.397	0.099

Interaction energy analysis for fragmet #1(A:80:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.836 / q_NPA : -0.898

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	82	SER	0	-0.061	-0.056	1.506	-41.946	-50.792	30.475	-14.799	-6.830	0.097
4	A	83	LYS	1	0.953	0.963	4.212	-37.960	-37.816	0.003	-0.098	-0.050	0.001
5	A	84	LYS	1	0.902	0.955	7.165	-24.555	-24.555	0.000	0.000	0.000	0.000
6	A	85	MET	0	-0.015	0.001	9.162	-2.056	-2.056	0.000	0.000	0.000	0.000
7	A	86	PHE	0	0.042	0.024	11.512	-2.280	-2.280	0.000	0.000	0.000	0.000
8	A	87	LEU	0	0.002	0.006	13.085	1.255	1.255	0.000	0.000	0.000	0.000
9	A	88	LYS	1	0.779	0.870	14.992	-18.775	-18.775	0.000	0.000	0.000	0.000
10	A	89	LYS	1	0.856	0.928	16.713	-15.480	-15.480	0.000	0.000	0.000	0.000
11	A	90	GLU	-1	-0.860	-0.922	20.126	15.030	15.030	0.000	0.000	0.000	0.000
12	A	91	LEU	0	-0.014	0.003	22.447	-0.497	-0.497	0.000	0.000	0.000	0.000
13	A	92	GLY	0	0.048	0.029	25.756	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	93	LYS	1	0.894	0.924	28.016	-11.176	-11.176	0.000	0.000	0.000	0.000
15	A	94	ASN	0	0.008	0.013	30.355	0.179	0.179	0.000	0.000	0.000	0.000
16	A	95	SER	0	-0.013	-0.004	28.444	-0.079	-0.079	0.000	0.000	0.000	0.000
17	A	96	LYS	1	0.937	0.951	29.780	-9.132	-9.132	0.000	0.000	0.000	0.000
18	A	97	PRO	0	0.014	0.023	27.661	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	98	THR	0	-0.113	-0.069	29.613	-0.406	-0.406	0.000	0.000	0.000	0.000
20	A	99	PHE	0	0.017	0.003	30.830	-0.332	-0.332	0.000	0.000	0.000	0.000
21	A	100	ALA	0	0.025	0.018	27.184	0.274	0.274	0.000	0.000	0.000	0.000
22	A	101	THR	0	-0.007	0.016	25.413	-0.162	-0.162	0.000	0.000	0.000	0.000
23	A	102	LYS	1	0.846	0.917	27.967	-9.936	-9.936	0.000	0.000	0.000	0.000
24	A	103	TRP	0	-0.004	-0.007	23.532	0.530	0.530	0.000	0.000	0.000	0.000
25	A	104	LYS	1	0.857	0.923	22.580	-14.450	-14.450	0.000	0.000	0.000	0.000
26	A	105	ASN	0	-0.022	-0.012	22.637	0.693	0.693	0.000	0.000	0.000	0.000
27	A	106	SER	0	0.016	0.015	19.440	0.459	0.459	0.000	0.000	0.000	0.000
28	A	107	SER	0	-0.015	-0.026	20.417	-0.910	-0.910	0.000	0.000	0.000	0.000
29	A	108	ASN	0	0.031	0.024	19.112	-1.136	-1.136	0.000	0.000	0.000	0.000
30	A	109	ASN	0	-0.028	-0.018	23.040	-0.791	-0.791	0.000	0.000	0.000	0.000
31	A	110	LYS	1	0.780	0.891	19.893	-15.420	-15.420	0.000	0.000	0.000	0.000
32	A	111	PHE	0	0.026	0.006	17.378	-0.290	-0.290	0.000	0.000	0.000	0.000
33	A	112	SER	0	0.009	-0.010	21.249	-0.445	-0.445	0.000	0.000	0.000	0.000
34	A	113	ALA	0	0.028	0.015	19.473	0.176	0.176	0.000	0.000	0.000	0.000
35	A	114	CYS	0	-0.031	-0.006	21.549	-0.657	-0.657	0.000	0.000	0.000	0.000
36	A	115	ILE	0	0.043	0.019	21.276	0.734	0.734	0.000	0.000	0.000	0.000
37	A	116	GLU	-1	-0.686	-0.841	23.582	10.360	10.360	0.000	0.000	0.000	0.000
38	A	117	GLY	0	0.001	-0.002	25.581	0.415	0.415	0.000	0.000	0.000	0.000
39	A	118	LYS	1	0.769	0.885	25.188	-12.104	-12.104	0.000	0.000	0.000	0.000
40	A	119	GLY	0	0.046	0.033	29.007	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	120	GLU	-1	-0.855	-0.929	29.658	10.076	10.076	0.000	0.000	0.000	0.000
42	A	121	ASN	0	-0.047	-0.045	29.180	0.379	0.379	0.000	0.000	0.000	0.000
43	A	122	ALA	0	0.018	0.008	25.718	0.168	0.168	0.000	0.000	0.000	0.000
44	A	123	LEU	0	0.013	0.015	27.712	0.271	0.271	0.000	0.000	0.000	0.000
45	A	124	GLU	-1	-0.901	-0.942	30.371	9.568	9.568	0.000	0.000	0.000	0.000
46	A	125	GLU	-1	-0.822	-0.900	29.318	10.400	10.400	0.000	0.000	0.000	0.000
47	A	126	GLY	0	0.034	0.029	28.743	0.087	0.087	0.000	0.000	0.000	0.000
48	A	127	VAL	0	-0.081	-0.052	22.501	0.344	0.344	0.000	0.000	0.000	0.000
49	A	128	GLY	0	0.010	0.022	23.796	-0.333	-0.333	0.000	0.000	0.000	0.000
50	A	129	LYS	1	0.773	0.851	21.279	-12.768	-12.768	0.000	0.000	0.000	0.000
51	A	130	ILE	0	-0.004	0.001	16.013	-0.470	-0.470	0.000	0.000	0.000	0.000
52	A	131	TYR	0	-0.010	-0.022	19.586	0.125	0.125	0.000	0.000	0.000	0.000
53	A	132	ILE	0	-0.025	-0.014	16.467	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	133	LYS	1	0.838	0.929	20.805	-12.801	-12.801	0.000	0.000	0.000	0.000
55	A	134	ASN	0	-0.006	-0.007	20.989	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	135	LEU	0	-0.009	-0.015	22.641	-0.566	-0.566	0.000	0.000	0.000	0.000
57	A	136	LYS	1	0.871	0.936	24.628	-12.662	-12.662	0.000	0.000	0.000	0.000
58	A	137	GLU	-1	-0.760	-0.855	22.894	13.763	13.763	0.000	0.000	0.000	0.000
59	A	138	GLN	0	0.005	0.003	26.710	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	139	SER	0	-0.015	0.011	23.351	-0.498	-0.498	0.000	0.000	0.000	0.000
61	A	140	LYS	1	0.803	0.890	23.427	-10.618	-10.618	0.000	0.000	0.000	0.000
62	A	141	TRP	0	0.017	-0.004	16.477	-0.694	-0.694	0.000	0.000	0.000	0.000
63	A	142	GLU	-1	-0.786	-0.867	20.369	13.331	13.331	0.000	0.000	0.000	0.000
64	A	143	LEU	0	-0.028	-0.009	13.510	0.553	0.553	0.000	0.000	0.000	0.000
65	A	144	ASP	-1	-0.750	-0.851	17.181	14.305	14.305	0.000	0.000	0.000	0.000
66	A	145	LEU	0	-0.034	-0.023	15.274	1.126	1.126	0.000	0.000	0.000	0.000
67	A	146	ASP	-1	-0.906	-0.960	15.222	17.883	17.883	0.000	0.000	0.000	0.000
68	A	147	GLN	0	-0.029	-0.025	16.994	0.615	0.615	0.000	0.000	0.000	0.000
69	A	148	ASP	-1	-0.888	-0.933	19.790	14.381	14.381	0.000	0.000	0.000	0.000
70	A	149	GLN	0	-0.006	-0.014	22.991	-0.497	-0.497	0.000	0.000	0.000	0.000
71	A	150	GLN	0	0.044	0.033	23.680	0.977	0.977	0.000	0.000	0.000	0.000
72	A	151	LYS	1	0.917	0.950	22.638	-13.732	-13.732	0.000	0.000	0.000	0.000
73	A	152	ASN	0	-0.003	0.009	19.588	-0.660	-0.660	0.000	0.000	0.000	0.000
74	A	153	THR	0	0.049	0.018	21.158	-0.366	-0.366	0.000	0.000	0.000	0.000
75	A	154	PRO	0	-0.031	0.008	18.297	0.489	0.489	0.000	0.000	0.000	0.000
76	A	155	LYS	1	0.865	0.946	19.846	-12.860	-12.860	0.000	0.000	0.000	0.000
77	A	156	TYR	0	0.082	0.012	20.633	-0.864	-0.864	0.000	0.000	0.000	0.000
78	A	157	ILE	0	-0.019	-0.002	17.960	1.110	1.110	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.777	-0.872	18.102	13.682	13.682	0.000	0.000	0.000	0.000
80	A	159	TRP	0	-0.012	-0.007	16.055	1.519	1.519	0.000	0.000	0.000	0.000
81	A	160	PHE	0	0.007	0.000	10.954	-0.200	-0.200	0.000	0.000	0.000	0.000
82	A	161	ASP	-1	-0.770	-0.887	11.519	27.727	27.727	0.000	0.000	0.000	0.000
83	A	162	ASP	-1	-0.744	-0.866	14.984	16.634	16.634	0.000	0.000	0.000	0.000
84	A	163	ASN	0	-0.062	-0.027	12.327	-1.327	-1.327	0.000	0.000	0.000	0.000
85	A	164	ASN	0	-0.041	-0.050	8.949	4.750	4.750	0.000	0.000	0.000	0.000
86	A	165	LEU	0	0.047	0.035	12.122	-1.463	-1.463	0.000	0.000	0.000	0.000
87	A	166	MET	0	-0.035	-0.006	12.679	2.616	2.616	0.000	0.000	0.000	0.000
88	A	167	VAL	0	-0.008	-0.018	14.083	-1.503	-1.503	0.000	0.000	0.000	0.000
89	A	168	VAL	0	0.015	0.020	15.444	1.159	1.159	0.000	0.000	0.000	0.000
90	A	169	ILE	0	-0.038	-0.024	14.351	-0.438	-0.438	0.000	0.000	0.000	0.000
91	A	170	SER	0	0.030	0.022	18.545	0.066	0.066	0.000	0.000	0.000	0.000
92	A	171	ARG	1	0.919	0.933	21.860	-13.591	-13.591	0.000	0.000	0.000	0.000
93	A	172	ALA	0	-0.055	-0.027	24.431	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	173	HIS	0	0.033	0.016	25.913	-0.423	-0.423	0.000	0.000	0.000	0.000
95	A	174	GLY	0	-0.006	0.011	29.141	0.301	0.301	0.000	0.000	0.000	0.000
96	A	175	THR	0	0.022	0.004	31.344	0.183	0.183	0.000	0.000	0.000	0.000
97	A	176	VAL	0	0.088	0.051	29.497	0.103	0.103	0.000	0.000	0.000	0.000
98	A	177	SER	0	-0.062	-0.028	26.845	0.174	0.174	0.000	0.000	0.000	0.000
99	A	178	GLN	0	-0.012	-0.018	26.672	0.370	0.370	0.000	0.000	0.000	0.000
100	A	179	GLY	0	0.012	-0.003	23.388	0.220	0.220	0.000	0.000	0.000	0.000
101	A	180	GLY	0	-0.032	-0.027	20.952	-0.277	-0.277	0.000	0.000	0.000	0.000
102	A	181	ILE	0	-0.045	0.001	14.642	0.043	0.043	0.000	0.000	0.000	0.000
103	A	182	LEU	0	0.007	0.019	14.587	0.057	0.057	0.000	0.000	0.000	0.000
104	A	183	TYR	0	0.068	0.003	10.378	0.908	0.908	0.000	0.000	0.000	0.000
105	A	184	LYS	1	0.859	0.945	7.441	-39.196	-39.196	0.000	0.000	0.000	0.000
106	A	185	VAL	0	0.012	-0.002	8.877	3.631	3.631	0.000	0.000	0.000	0.000
107	A	186	ASN	0	0.031	0.024	7.691	-3.721	-3.721	0.000	0.000	0.000	0.000
108	A	187	ILE	0	-0.041	-0.023	9.693	-1.061	-1.061	0.000	0.000	0.000	0.000
109	A	188	GLU	-1	-0.839	-0.888	11.980	17.937	17.937	0.000	0.000	0.000	0.000
110	A	189	THR	0	0.032	-0.018	8.376	0.590	0.590	0.000	0.000	0.000	0.000
111	A	190	GLY	0	0.010	0.005	10.591	-0.459	-0.459	0.000	0.000	0.000	0.000
112	A	191	GLN	0	-0.037	-0.016	3.996	-10.333	-9.864	0.001	-0.233	-0.237	0.001
113	A	192	ALA	0	0.001	-0.011	6.613	-1.235	-1.235	0.000	0.000	0.000	0.000
114	A	193	THR	0	0.039	0.016	3.942	5.649	6.036	0.004	-0.111	-0.280	0.000
115	A	194	GLU	-1	-0.821	-0.889	6.928	20.148	20.148	0.000	0.000	0.000	0.000
116	A	195	LEU	0	-0.091	-0.042	9.061	2.497	2.497	0.000	0.000	0.000	0.000
117	A	196	TYR	0	0.037	0.004	11.778	-1.158	-1.158	0.000	0.000	0.000	0.000
118	A	197	ASN	0	-0.008	-0.010	14.630	-1.587	-1.587	0.000	0.000	0.000	0.000
119	A	198	THR	0	0.019	-0.018	16.309	0.480	0.480	0.000	0.000	0.000	0.000
120	A	199	LYS	1	0.735	0.865	13.745	-22.023	-22.023	0.000	0.000	0.000	0.000
121	A	200	ASP	-1	-0.764	-0.868	20.059	11.686	11.686	0.000	0.000	0.000	0.000
122	A	201	ASN	0	-0.031	-0.008	23.672	0.308	0.308	0.000	0.000	0.000	0.000
123	A	202	LYS	1	0.844	0.909	25.226	-11.092	-11.092	0.000	0.000	0.000	0.000
124	A	203	LYS	1	0.855	0.935	23.923	-12.099	-12.099	0.000	0.000	0.000	0.000
125	A	204	GLN	0	0.037	0.039	22.737	0.973	0.973	0.000	0.000	0.000	0.000
126	A	205	VAL	0	-0.008	-0.009	18.343	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	206	VAL	0	0.015	0.001	21.410	0.253	0.253	0.000	0.000	0.000	0.000
128	A	207	TYR	0	-0.053	-0.021	21.720	0.183	0.183	0.000	0.000	0.000	0.000
129	A	208	ALA	0	-0.004	-0.006	18.577	0.254	0.254	0.000	0.000	0.000	0.000
130	A	209	VAL	0	0.022	0.022	20.626	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	210	LYS	1	0.844	0.923	14.191	-20.595	-20.595	0.000	0.000	0.000	0.000
132	A	211	LYS	1	0.954	0.975	19.834	-13.335	-13.335	0.000	0.000	0.000	0.000
133	A	212	GLY	0	0.019	0.015	19.397	-0.146	-0.146	0.000	0.000	0.000	0.000
134	A	213	ASP	-1	-0.803	-0.891	16.168	17.750	17.750	0.000	0.000	0.000	0.000
135	A	214	LYS	1	0.845	0.915	16.635	-15.177	-15.177	0.000	0.000	0.000	0.000
136	A	215	ILE	0	-0.014	-0.027	14.278	0.405	0.405	0.000	0.000	0.000	0.000
137	A	216	ASP	-1	-0.826	-0.878	18.547	13.657	13.657	0.000	0.000	0.000	0.000
138	A	217	VAL	0	-0.043	-0.034	17.648	0.222	0.222	0.000	0.000	0.000	0.000
139	A	218	GLN	0	0.020	0.018	20.708	-0.459	-0.459	0.000	0.000	0.000	0.000
140	A	219	ILE	0	-0.027	-0.030	21.421	0.634	0.634	0.000	0.000	0.000	0.000
141	A	220	LEU	0	0.034	0.033	24.417	-0.412	-0.412	0.000	0.000	0.000	0.000
142	A	221	VAL	0	-0.065	-0.048	26.455	0.480	0.480	0.000	0.000	0.000	0.000
143	A	222	TYR	0	0.024	0.003	28.673	-0.414	-0.414	0.000	0.000	0.000	0.000
144	A	223	GLU	-1	-0.813	-0.881	30.946	10.082	10.082	0.000	0.000	0.000	0.000
145	A	224	ASP	-1	-0.884	-0.945	33.609	8.947	8.947	0.000	0.000	0.000	0.000
146	A	225	ASP	-1	-0.885	-0.958	31.189	10.750	10.750	0.000	0.000	0.000	0.000
147	A	226	ASP	-1	-0.905	-0.938	33.884	8.167	8.167	0.000	0.000	0.000	0.000
148	A	227	LEU	0	-0.134	-0.070	31.165	0.046	0.046	0.000	0.000	0.000	0.000
149	A	228	LEU	0	-0.013	-0.005	34.962	0.035	0.035	0.000	0.000	0.000	0.000
150	A	229	GLU	-1	-0.940	-0.956	36.679	8.163	8.163	0.000	0.000	0.000	0.000
151	A	230	SER	0	-0.044	-0.029	31.957	0.364	0.364	0.000	0.000	0.000	0.000
152	A	231	HIS	1	0.761	0.852	30.058	-10.565	-10.565	0.000	0.000	0.000	0.000
153	A	232	GLU	-1	-0.815	-0.909	28.317	11.607	11.607	0.000	0.000	0.000	0.000
154	A	233	GLU	-1	-0.866	-0.909	26.311	11.568	11.568	0.000	0.000	0.000	0.000
155	A	234	THR	0	0.016	0.003	24.886	0.307	0.307	0.000	0.000	0.000	0.000
156	A	235	LYS	1	0.784	0.873	21.098	-12.970	-12.970	0.000	0.000	0.000	0.000
157	A	236	THR	0	0.021	-0.002	20.780	0.608	0.608	0.000	0.000	0.000	0.000
158	A	237	ILE	0	-0.060	-0.016	14.558	0.216	0.216	0.000	0.000	0.000	0.000
159	A	238	THR	0	-0.020	-0.022	16.097	-0.721	-0.721	0.000	0.000	0.000	0.000
160	A	239	VAL	0	-0.040	-0.006	11.594	1.384	1.384	0.000	0.000	0.000	0.000
161	A	240	LYS	1	0.986	0.992	9.723	-23.664	-23.664	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:80:ASP)