FMO DATABASE

FMODB ID: MVY4Z

Calculation Name: 5LSK-N-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSK

Chain ID: N

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

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	173
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1061094.860284
FMO2-HF: Nuclear repulsion	990497.578581
FMO2-HF: Total energy	-70597.281702
FMO2-MP2: Total energy	-70799.209542

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(N:32:PRO)

Summations of interaction energy for fragment #1(N:32:PRO)

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.
-2.028	0.304	-0.008	-1.009	-1.314	0.004

Interaction energy analysis for fragmet #1(N:32:PRO)

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 : -0.019

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	N	34	GLU	-1	-0.847	-0.931	3.743	-2.008	0.324	-0.008	-1.009	-1.314	0.004
4	N	35	ASP	-1	-0.885	-0.933	5.589	-0.017	-0.017	0.000	0.000	0.000	0.000
5	N	36	PHE	0	-0.017	-0.005	5.177	0.067	0.067	0.000	0.000	0.000	0.000
6	N	37	ARG	1	0.914	1.000	9.450	0.183	0.183	0.000	0.000	0.000	0.000
7	N	38	VAL	0	0.017	0.003	12.354	0.010	0.010	0.000	0.000	0.000	0.000
8	N	39	ARG	1	0.866	0.915	13.282	0.067	0.067	0.000	0.000	0.000	0.000
9	N	40	CYS	0	-0.033	0.002	17.027	0.007	0.007	0.000	0.000	0.000	0.000
10	N	41	THR	0	-0.004	-0.006	20.362	-0.001	-0.001	0.000	0.000	0.000	0.000
11	N	42	SER	0	0.008	-0.009	22.345	0.003	0.003	0.000	0.000	0.000	0.000
12	N	43	LYS	1	0.914	0.964	21.335	0.036	0.036	0.000	0.000	0.000	0.000
13	N	44	ARG	1	0.737	0.815	23.900	0.020	0.020	0.000	0.000	0.000	0.000
14	N	45	ALA	0	0.064	0.027	26.133	0.000	0.000	0.000	0.000	0.000	0.000
15	N	46	VAL	0	0.002	0.001	21.472	0.000	0.000	0.000	0.000	0.000	0.000
16	N	47	THR	0	0.034	0.009	24.704	-0.001	-0.001	0.000	0.000	0.000	0.000
17	N	48	GLU	-1	-0.914	-0.955	26.864	-0.021	-0.021	0.000	0.000	0.000	0.000
18	N	49	MET	0	-0.035	-0.020	25.314	0.000	0.000	0.000	0.000	0.000	0.000
19	N	50	LEU	0	0.036	0.010	23.477	0.001	0.001	0.000	0.000	0.000	0.000
20	N	51	GLN	0	0.000	-0.004	27.350	0.001	0.001	0.000	0.000	0.000	0.000
21	N	52	LEU	0	-0.047	-0.019	30.670	0.002	0.002	0.000	0.000	0.000	0.000
22	N	53	CYS	0	-0.130	-0.053	27.671	0.001	0.001	0.000	0.000	0.000	0.000
23	N	54	GLY	0	0.125	0.056	30.095	0.000	0.000	0.000	0.000	0.000	0.000
24	N	55	ARG	1	0.923	0.958	30.959	0.020	0.020	0.000	0.000	0.000	0.000
25	N	56	PHE	0	-0.082	-0.041	31.003	0.002	0.002	0.000	0.000	0.000	0.000
26	N	57	VAL	0	0.063	0.035	28.655	0.001	0.001	0.000	0.000	0.000	0.000
27	N	58	GLN	0	-0.004	-0.005	31.316	0.001	0.001	0.000	0.000	0.000	0.000
28	N	59	LYS	1	0.947	0.967	34.428	0.018	0.018	0.000	0.000	0.000	0.000
29	N	60	LEU	0	-0.016	-0.003	30.717	0.001	0.001	0.000	0.000	0.000	0.000
30	N	61	GLY	0	-0.023	-0.012	34.679	0.000	0.000	0.000	0.000	0.000	0.000
31	N	62	ASP	-1	-0.923	-0.946	36.585	-0.015	-0.015	0.000	0.000	0.000	0.000
32	N	63	ALA	0	-0.067	-0.029	37.733	0.001	0.001	0.000	0.000	0.000	0.000
33	N	64	LEU	0	-0.021	-0.015	35.179	-0.001	-0.001	0.000	0.000	0.000	0.000
34	N	65	PRO	0	-0.003	-0.002	38.628	0.001	0.001	0.000	0.000	0.000	0.000
35	N	66	GLU	-1	-0.831	-0.950	40.213	-0.016	-0.016	0.000	0.000	0.000	0.000
36	N	67	GLU	-1	-0.995	-0.980	41.567	-0.014	-0.014	0.000	0.000	0.000	0.000
37	N	68	ILE	0	-0.014	-0.017	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
38	N	69	ARG	1	0.905	0.961	36.402	0.016	0.016	0.000	0.000	0.000	0.000
39	N	70	GLU	-1	-0.776	-0.864	36.074	-0.021	-0.021	0.000	0.000	0.000	0.000
40	N	71	PRO	0	-0.001	-0.015	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
41	N	72	ALA	0	0.044	0.025	32.006	-0.002	-0.002	0.000	0.000	0.000	0.000
42	N	73	LEU	0	-0.012	0.005	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
43	N	74	ARG	1	0.792	0.886	31.140	0.022	0.022	0.000	0.000	0.000	0.000
44	N	75	ASP	-1	-0.880	-0.942	26.803	-0.041	-0.041	0.000	0.000	0.000	0.000
45	N	76	ALA	0	-0.005	0.021	26.657	-0.004	-0.004	0.000	0.000	0.000	0.000
46	N	77	GLN	0	-0.077	-0.050	26.660	-0.001	-0.001	0.000	0.000	0.000	0.000
47	N	78	TRP	0	0.012	0.004	22.031	-0.003	-0.003	0.000	0.000	0.000	0.000
48	N	79	THR	0	-0.009	-0.038	22.326	-0.005	-0.005	0.000	0.000	0.000	0.000
49	N	80	PHE	0	-0.023	0.000	21.646	-0.006	-0.006	0.000	0.000	0.000	0.000
50	N	81	GLU	-1	-0.870	-0.944	21.893	-0.044	-0.044	0.000	0.000	0.000	0.000
51	N	82	SER	0	0.008	0.024	19.077	-0.006	-0.006	0.000	0.000	0.000	0.000
52	N	83	ALA	0	0.001	-0.005	17.630	-0.010	-0.010	0.000	0.000	0.000	0.000
53	N	84	VAL	0	-0.050	-0.020	17.439	-0.008	-0.008	0.000	0.000	0.000	0.000
54	N	85	GLN	0	-0.055	-0.037	17.896	-0.006	-0.006	0.000	0.000	0.000	0.000
55	N	86	GLU	-1	-0.904	-0.952	13.690	-0.120	-0.120	0.000	0.000	0.000	0.000
56	N	87	ASN	0	-0.144	-0.070	12.650	-0.048	-0.048	0.000	0.000	0.000	0.000
57	N	88	ILE	0	-0.044	-0.032	13.981	0.003	0.003	0.000	0.000	0.000	0.000
58	N	89	SER	0	-0.025	-0.016	12.949	-0.009	-0.009	0.000	0.000	0.000	0.000
59	N	90	ILE	0	-0.019	0.001	15.025	0.005	0.005	0.000	0.000	0.000	0.000
60	N	91	ASN	0	0.016	-0.012	17.236	-0.001	-0.001	0.000	0.000	0.000	0.000
61	N	92	GLY	0	0.012	0.008	12.843	0.008	0.008	0.000	0.000	0.000	0.000
62	N	93	GLN	0	-0.025	-0.004	13.165	0.006	0.006	0.000	0.000	0.000	0.000
63	N	94	ALA	0	0.053	0.024	13.191	-0.010	-0.010	0.000	0.000	0.000	0.000
64	N	95	TRP	0	0.079	0.022	14.647	0.010	0.010	0.000	0.000	0.000	0.000
65	N	96	GLN	0	-0.003	-0.016	17.238	0.009	0.009	0.000	0.000	0.000	0.000
66	N	97	GLU	-1	-0.942	-0.963	14.420	-0.048	-0.048	0.000	0.000	0.000	0.000
67	N	98	ALA	0	-0.039	0.006	18.216	0.006	0.006	0.000	0.000	0.000	0.000
68	N	99	SER	0	0.011	0.003	19.730	-0.001	-0.001	0.000	0.000	0.000	0.000
69	N	100	ASP	-1	-0.868	-0.947	23.331	-0.026	-0.026	0.000	0.000	0.000	0.000
70	N	101	ASN	0	-0.086	-0.044	25.869	0.000	0.000	0.000	0.000	0.000	0.000
71	N	102	CYM	-1	-0.753	-0.809	28.610	-0.017	-0.017	0.000	0.000	0.000	0.000
72	N	103	PHE	0	-0.032	-0.003	30.489	0.000	0.000	0.000	0.000	0.000	0.000
73	N	104	MET	0	0.013	0.006	33.671	0.000	0.000	0.000	0.000	0.000	0.000
74	N	105	ASP	-1	-0.873	-0.948	36.705	-0.011	-0.011	0.000	0.000	0.000	0.000
75	N	106	SER	0	-0.040	-0.031	38.782	0.001	0.001	0.000	0.000	0.000	0.000
76	N	107	ASP	-1	-0.847	-0.930	34.911	-0.013	-0.013	0.000	0.000	0.000	0.000
77	N	108	ILE	0	-0.006	0.004	37.518	0.001	0.001	0.000	0.000	0.000	0.000
78	N	109	LYS	1	0.875	0.936	39.725	0.009	0.009	0.000	0.000	0.000	0.000
79	N	110	VAL	0	0.042	0.028	39.901	0.000	0.000	0.000	0.000	0.000	0.000
80	N	111	LEU	0	-0.029	-0.010	36.582	0.001	0.001	0.000	0.000	0.000	0.000
81	N	112	GLU	-1	-0.889	-0.957	40.302	-0.007	-0.007	0.000	0.000	0.000	0.000
82	N	113	ASP	-1	-0.907	-0.939	43.360	-0.007	-0.007	0.000	0.000	0.000	0.000
83	N	114	GLN	0	-0.055	-0.029	40.234	0.000	0.000	0.000	0.000	0.000	0.000
84	N	115	PHE	0	-0.039	-0.026	42.182	0.001	0.001	0.000	0.000	0.000	0.000
85	N	116	ASP	-1	-0.895	-0.952	44.158	-0.005	-0.005	0.000	0.000	0.000	0.000
86	N	117	GLU	-1	-0.917	-0.952	46.841	-0.005	-0.005	0.000	0.000	0.000	0.000
87	N	118	ILE	0	-0.035	-0.026	43.566	0.000	0.000	0.000	0.000	0.000	0.000
88	N	119	ILE	0	-0.022	-0.003	46.247	0.001	0.001	0.000	0.000	0.000	0.000
89	N	120	VAL	0	0.043	0.016	48.942	0.000	0.000	0.000	0.000	0.000	0.000
90	N	121	ASP	-1	-0.757	-0.836	49.463	-0.003	-0.003	0.000	0.000	0.000	0.000
91	N	122	ILE	0	0.000	-0.018	48.217	0.000	0.000	0.000	0.000	0.000	0.000
92	N	123	ALA	0	-0.014	0.001	50.616	0.000	0.000	0.000	0.000	0.000	0.000
93	N	124	THR	0	-0.044	-0.035	53.610	0.000	0.000	0.000	0.000	0.000	0.000
94	N	125	LYS	1	0.743	0.845	51.058	0.004	0.004	0.000	0.000	0.000	0.000
95	N	126	ARG	1	0.950	0.966	48.216	0.003	0.003	0.000	0.000	0.000	0.000
96	N	127	LYS	1	0.958	0.998	55.181	0.003	0.003	0.000	0.000	0.000	0.000
97	N	128	GLN	0	0.007	-0.005	58.520	0.000	0.000	0.000	0.000	0.000	0.000
98	N	129	TYR	0	0.056	0.027	54.359	0.000	0.000	0.000	0.000	0.000	0.000
99	N	130	PRO	0	0.032	0.019	57.140	0.000	0.000	0.000	0.000	0.000	0.000
100	N	131	ARG	1	0.951	0.982	59.620	0.002	0.002	0.000	0.000	0.000	0.000
101	N	132	LYS	1	0.914	0.955	58.775	0.002	0.002	0.000	0.000	0.000	0.000
102	N	133	ILE	0	0.038	0.021	56.499	0.000	0.000	0.000	0.000	0.000	0.000
103	N	134	LEU	0	0.003	0.004	61.082	0.000	0.000	0.000	0.000	0.000	0.000
104	N	135	GLU	-1	-0.862	-0.919	63.934	-0.002	-0.002	0.000	0.000	0.000	0.000
105	N	136	CYS	0	-0.008	-0.010	62.719	0.000	0.000	0.000	0.000	0.000	0.000
106	N	137	VAL	0	-0.008	-0.005	62.788	0.000	0.000	0.000	0.000	0.000	0.000
107	N	138	ILE	0	-0.014	-0.012	64.790	0.000	0.000	0.000	0.000	0.000	0.000
108	N	139	LYS	1	0.875	0.927	67.836	0.002	0.002	0.000	0.000	0.000	0.000
109	N	140	THR	0	0.006	0.001	64.677	0.000	0.000	0.000	0.000	0.000	0.000
110	N	141	ILE	0	-0.022	-0.010	66.133	0.000	0.000	0.000	0.000	0.000	0.000
111	N	142	LYS	1	0.991	0.981	69.310	0.001	0.001	0.000	0.000	0.000	0.000
112	N	143	ALA	0	0.023	0.033	70.390	0.000	0.000	0.000	0.000	0.000	0.000
113	N	144	LYS	1	0.938	0.969	65.349	0.001	0.001	0.000	0.000	0.000	0.000
114	N	145	GLN	0	-0.013	-0.005	71.597	0.000	0.000	0.000	0.000	0.000	0.000
115	N	146	GLU	-1	-0.806	-0.884	74.574	-0.001	-0.001	0.000	0.000	0.000	0.000
116	N	147	ILE	0	-0.015	-0.013	72.478	0.000	0.000	0.000	0.000	0.000	0.000
117	N	148	LEU	0	-0.033	-0.009	74.163	0.000	0.000	0.000	0.000	0.000	0.000
118	N	149	LYS	1	0.829	0.892	76.371	0.001	0.001	0.000	0.000	0.000	0.000
119	N	150	GLN	0	-0.012	-0.011	79.113	0.000	0.000	0.000	0.000	0.000	0.000
120	N	151	TYR	0	-0.005	-0.004	77.834	0.000	0.000	0.000	0.000	0.000	0.000
121	N	152	HIS	0	0.018	0.019	79.982	0.000	0.000	0.000	0.000	0.000	0.000
122	N	153	PRO	0	-0.060	-0.026	82.937	0.000	0.000	0.000	0.000	0.000	0.000
123	N	154	VAL	0	0.001	0.003	81.218	0.000	0.000	0.000	0.000	0.000	0.000
124	N	155	VAL	0	-0.050	-0.032	83.436	0.000	0.000	0.000	0.000	0.000	0.000
125	N	156	HIS	0	0.005	0.008	81.008	0.000	0.000	0.000	0.000	0.000	0.000
126	N	157	PRO	0	-0.044	-0.015	86.336	0.000	0.000	0.000	0.000	0.000	0.000
127	N	158	LEU	0	0.006	0.003	87.963	0.000	0.000	0.000	0.000	0.000	0.000
128	N	159	ASP	-1	-0.932	-0.983	90.304	0.000	0.000	0.000	0.000	0.000	0.000
129	N	160	LEU	0	-0.002	0.020	91.762	0.000	0.000	0.000	0.000	0.000	0.000
130	N	161	LYS	1	0.905	0.946	94.528	0.000	0.000	0.000	0.000	0.000	0.000
131	N	162	TYR	0	0.005	-0.004	97.795	0.000	0.000	0.000	0.000	0.000	0.000
132	N	163	ASP	-1	-0.912	-0.948	100.669	0.000	0.000	0.000	0.000	0.000	0.000
133	N	164	PRO	0	-0.061	-0.022	104.125	0.000	0.000	0.000	0.000	0.000	0.000
134	N	165	ASP	-1	-0.857	-0.932	107.174	0.000	0.000	0.000	0.000	0.000	0.000
135	N	166	PRO	0	-0.053	-0.023	110.394	0.000	0.000	0.000	0.000	0.000	0.000
136	N	167	ALA	0	0.009	-0.015	113.133	0.000	0.000	0.000	0.000	0.000	0.000
137	N	168	PRO	0	-0.024	0.007	115.656	0.000	0.000	0.000	0.000	0.000	0.000
138	N	169	HIS	0	0.066	0.006	114.540	0.000	0.000	0.000	0.000	0.000	0.000
139	N	170	MET	0	0.046	0.034	116.578	0.000	0.000	0.000	0.000	0.000	0.000
140	N	171	GLU	-1	-0.763	-0.868	118.917	0.000	0.000	0.000	0.000	0.000	0.000
141	N	172	ASN	0	0.029	0.033	121.956	0.000	0.000	0.000	0.000	0.000	0.000
142	N	173	LEU	0	-0.011	-0.021	118.297	0.000	0.000	0.000	0.000	0.000	0.000
143	N	174	LYS	1	0.846	0.908	121.131	0.000	0.000	0.000	0.000	0.000	0.000
144	N	175	CYS	0	0.005	0.008	124.044	0.000	0.000	0.000	0.000	0.000	0.000
145	N	176	ARG	1	0.892	0.940	122.071	0.000	0.000	0.000	0.000	0.000	0.000
146	N	177	GLY	0	0.018	0.003	125.700	0.000	0.000	0.000	0.000	0.000	0.000
147	N	178	GLU	-1	-0.946	-0.967	126.667	0.000	0.000	0.000	0.000	0.000	0.000
148	N	179	THR	0	-0.048	-0.028	129.738	0.000	0.000	0.000	0.000	0.000	0.000
149	N	180	VAL	0	0.032	0.011	128.027	0.000	0.000	0.000	0.000	0.000	0.000
150	N	181	ALA	0	-0.009	0.008	129.273	0.000	0.000	0.000	0.000	0.000	0.000
151	N	182	LYS	1	0.948	0.965	131.077	0.000	0.000	0.000	0.000	0.000	0.000
152	N	183	GLU	-1	-0.937	-0.951	133.615	0.000	0.000	0.000	0.000	0.000	0.000
153	N	184	ILE	0	0.006	-0.015	130.383	0.000	0.000	0.000	0.000	0.000	0.000
154	N	185	SER	0	-0.058	-0.028	134.593	0.000	0.000	0.000	0.000	0.000	0.000
155	N	186	GLU	-1	-0.827	-0.943	136.332	0.000	0.000	0.000	0.000	0.000	0.000
156	N	187	ALA	0	-0.017	0.018	136.908	0.000	0.000	0.000	0.000	0.000	0.000
157	N	188	MET	0	-0.033	-0.032	135.048	0.000	0.000	0.000	0.000	0.000	0.000
158	N	189	LYS	1	0.865	0.952	138.828	0.000	0.000	0.000	0.000	0.000	0.000
159	N	190	SER	0	-0.039	-0.031	141.940	0.000	0.000	0.000	0.000	0.000	0.000
160	N	191	LEU	0	0.016	0.021	139.144	0.000	0.000	0.000	0.000	0.000	0.000
161	N	192	PRO	0	0.026	-0.006	141.818	0.000	0.000	0.000	0.000	0.000	0.000
162	N	193	ALA	0	0.039	0.031	144.681	0.000	0.000	0.000	0.000	0.000	0.000
163	N	194	LEU	0	-0.009	-0.010	144.945	0.000	0.000	0.000	0.000	0.000	0.000
164	N	195	ILE	0	-0.031	-0.015	142.559	0.000	0.000	0.000	0.000	0.000	0.000
165	N	196	GLU	-1	-0.944	-0.958	147.152	0.000	0.000	0.000	0.000	0.000	0.000
166	N	197	GLN	0	-0.060	-0.041	150.293	0.000	0.000	0.000	0.000	0.000	0.000
167	N	198	GLY	0	-0.032	-0.007	149.811	0.000	0.000	0.000	0.000	0.000	0.000
168	N	199	GLU	-1	-0.930	-0.978	147.820	0.000	0.000	0.000	0.000	0.000	0.000
169	N	200	GLY	0	0.003	0.021	151.977	0.000	0.000	0.000	0.000	0.000	0.000
170	N	201	PHE	0	-0.085	-0.049	154.269	0.000	0.000	0.000	0.000	0.000	0.000
171	N	202	SER	0	-0.073	-0.026	153.032	0.000	0.000	0.000	0.000	0.000	0.000
172	N	203	GLN	0	-0.026	-0.013	155.140	0.000	0.000	0.000	0.000	0.000	0.000
173	N	204	VAL	0	-0.001	0.005	158.199	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:32:PRO)