FMO DATABASE

FMODB ID: 949Z2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1060555.050323
FMO2-HF: Nuclear repulsion	989959.053725
FMO2-HF: Total energy	-70595.996598
FMO2-MP2: Total energy	-70797.972301

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.
-2.532	0.32	-0.009	-1.215	-1.628	0.005

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 : -0.010 / q_NPA : -0.008

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	-0.880	-0.940	3.765	-2.354	0.380	-0.008	-1.209	-1.517	0.005
4	N	35	ASP	-1	-0.945	-0.997	5.147	-0.050	0.068	-0.001	-0.006	-0.111	0.000
5	N	36	PHE	0	-0.020	-0.007	5.414	0.089	0.089	0.000	0.000	0.000	0.000
6	N	37	ARG	1	0.900	1.001	8.870	0.393	0.393	0.000	0.000	0.000	0.000
7	N	38	VAL	0	0.006	0.001	12.044	0.020	0.020	0.000	0.000	0.000	0.000
8	N	39	ARG	1	0.970	0.995	14.136	0.052	0.052	0.000	0.000	0.000	0.000
9	N	40	CYS	0	-0.029	-0.009	16.511	0.017	0.017	0.000	0.000	0.000	0.000
10	N	41	THR	0	0.004	0.006	19.749	-0.005	-0.005	0.000	0.000	0.000	0.000
11	N	42	SER	0	0.009	-0.006	21.714	0.004	0.004	0.000	0.000	0.000	0.000
12	N	43	LYS	1	0.944	0.953	21.332	0.080	0.080	0.000	0.000	0.000	0.000
13	N	44	ARG	1	0.839	0.899	23.377	0.042	0.042	0.000	0.000	0.000	0.000
14	N	45	ALA	0	0.069	0.027	25.540	0.000	0.000	0.000	0.000	0.000	0.000
15	N	46	VAL	0	-0.002	-0.001	20.938	0.001	0.001	0.000	0.000	0.000	0.000
16	N	47	THR	0	0.036	0.008	24.175	-0.002	-0.002	0.000	0.000	0.000	0.000
17	N	48	GLU	-1	-0.942	-0.965	26.395	-0.037	-0.037	0.000	0.000	0.000	0.000
18	N	49	MET	0	-0.047	-0.024	25.229	0.001	0.001	0.000	0.000	0.000	0.000
19	N	50	LEU	0	0.031	0.005	23.138	0.002	0.002	0.000	0.000	0.000	0.000
20	N	51	GLN	0	0.020	0.004	26.894	0.000	0.000	0.000	0.000	0.000	0.000
21	N	52	LEU	0	-0.066	-0.029	30.241	0.003	0.003	0.000	0.000	0.000	0.000
22	N	53	CYS	0	-0.090	-0.026	26.521	0.002	0.002	0.000	0.000	0.000	0.000
23	N	54	GLY	0	0.089	0.043	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
24	N	55	ARG	1	0.955	0.972	30.584	0.033	0.033	0.000	0.000	0.000	0.000
25	N	56	PHE	0	-0.103	-0.053	30.944	0.004	0.004	0.000	0.000	0.000	0.000
26	N	57	VAL	0	0.072	0.037	28.422	0.002	0.002	0.000	0.000	0.000	0.000
27	N	58	GLN	0	-0.008	-0.002	31.125	0.002	0.002	0.000	0.000	0.000	0.000
28	N	59	LYS	1	0.939	0.964	34.139	0.031	0.031	0.000	0.000	0.000	0.000
29	N	60	LEU	0	-0.016	-0.004	30.668	0.002	0.002	0.000	0.000	0.000	0.000
30	N	61	GLY	0	-0.031	-0.013	34.645	0.001	0.001	0.000	0.000	0.000	0.000
31	N	62	ASP	-1	-0.920	-0.947	36.408	-0.027	-0.027	0.000	0.000	0.000	0.000
32	N	63	ALA	0	-0.063	-0.025	37.778	0.001	0.001	0.000	0.000	0.000	0.000
33	N	64	LEU	0	-0.020	-0.022	34.779	-0.002	-0.002	0.000	0.000	0.000	0.000
34	N	65	PRO	0	0.002	0.007	38.292	0.001	0.001	0.000	0.000	0.000	0.000
35	N	66	GLU	-1	-0.858	-0.968	39.954	-0.029	-0.029	0.000	0.000	0.000	0.000
36	N	67	GLU	-1	-0.981	-0.974	41.380	-0.028	-0.028	0.000	0.000	0.000	0.000
37	N	68	ILE	0	-0.001	-0.003	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
38	N	69	ARG	1	0.955	0.992	36.162	0.030	0.030	0.000	0.000	0.000	0.000
39	N	70	GLU	-1	-0.935	-0.961	35.934	-0.037	-0.037	0.000	0.000	0.000	0.000
40	N	71	PRO	0	-0.005	-0.017	33.968	-0.003	-0.003	0.000	0.000	0.000	0.000
41	N	72	ALA	0	0.055	0.029	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
42	N	73	LEU	0	-0.010	0.003	31.070	-0.003	-0.003	0.000	0.000	0.000	0.000
43	N	74	ARG	1	0.885	0.945	30.957	0.043	0.043	0.000	0.000	0.000	0.000
44	N	75	ASP	-1	-0.873	-0.937	26.696	-0.075	-0.075	0.000	0.000	0.000	0.000
45	N	76	ALA	0	-0.013	0.033	26.538	-0.006	-0.006	0.000	0.000	0.000	0.000
46	N	77	GLN	0	-0.047	-0.021	26.452	-0.001	-0.001	0.000	0.000	0.000	0.000
47	N	78	TRP	0	0.037	0.017	21.972	-0.003	-0.003	0.000	0.000	0.000	0.000
48	N	79	THR	0	-0.016	-0.060	22.187	-0.009	-0.009	0.000	0.000	0.000	0.000
49	N	80	PHE	0	-0.024	-0.002	21.448	-0.009	-0.009	0.000	0.000	0.000	0.000
50	N	81	GLU	-1	-0.911	-0.978	21.597	-0.082	-0.082	0.000	0.000	0.000	0.000
51	N	82	SER	0	0.001	0.021	19.282	-0.011	-0.011	0.000	0.000	0.000	0.000
52	N	83	ALA	0	0.011	0.001	17.387	-0.019	-0.019	0.000	0.000	0.000	0.000
53	N	84	VAL	0	-0.062	-0.014	17.102	-0.012	-0.012	0.000	0.000	0.000	0.000
54	N	85	GLN	0	-0.033	-0.035	17.463	-0.014	-0.014	0.000	0.000	0.000	0.000
55	N	86	GLU	-1	-0.905	-0.948	13.482	-0.247	-0.247	0.000	0.000	0.000	0.000
56	N	87	ASN	0	-0.144	-0.085	12.295	-0.074	-0.074	0.000	0.000	0.000	0.000
57	N	88	ILE	0	-0.053	-0.038	13.551	0.016	0.016	0.000	0.000	0.000	0.000
58	N	89	SER	0	-0.031	-0.019	12.300	-0.014	-0.014	0.000	0.000	0.000	0.000
59	N	90	ILE	0	-0.007	0.009	14.470	0.016	0.016	0.000	0.000	0.000	0.000
60	N	91	ASN	0	0.029	-0.009	16.614	0.008	0.008	0.000	0.000	0.000	0.000
61	N	92	GLY	0	-0.001	0.003	12.263	0.011	0.011	0.000	0.000	0.000	0.000
62	N	93	GLN	0	-0.016	0.000	12.689	-0.022	-0.022	0.000	0.000	0.000	0.000
63	N	94	ALA	0	0.044	0.015	12.879	-0.007	-0.007	0.000	0.000	0.000	0.000
64	N	95	TRP	0	0.063	0.016	14.273	0.025	0.025	0.000	0.000	0.000	0.000
65	N	96	GLN	0	-0.028	-0.025	16.964	0.021	0.021	0.000	0.000	0.000	0.000
66	N	97	GLU	-1	-0.949	-0.964	14.755	-0.174	-0.174	0.000	0.000	0.000	0.000
67	N	98	ALA	0	-0.016	0.021	17.730	0.013	0.013	0.000	0.000	0.000	0.000
68	N	99	SER	0	0.030	0.023	19.333	0.003	0.003	0.000	0.000	0.000	0.000
69	N	100	ASP	-1	-0.920	-0.980	22.868	-0.054	-0.054	0.000	0.000	0.000	0.000
70	N	101	ASN	0	-0.093	-0.039	25.404	-0.002	-0.002	0.000	0.000	0.000	0.000
71	N	102	CYM	-1	-0.801	-0.855	28.114	-0.035	-0.035	0.000	0.000	0.000	0.000
72	N	103	PHE	0	-0.028	-0.010	30.273	-0.001	-0.001	0.000	0.000	0.000	0.000
73	N	104	MET	0	0.016	0.009	33.446	0.002	0.002	0.000	0.000	0.000	0.000
74	N	105	ASP	-1	-0.874	-0.951	36.287	-0.023	-0.023	0.000	0.000	0.000	0.000
75	N	106	SER	0	-0.049	-0.031	38.504	0.001	0.001	0.000	0.000	0.000	0.000
76	N	107	ASP	-1	-0.852	-0.934	34.385	-0.032	-0.032	0.000	0.000	0.000	0.000
77	N	108	ILE	0	0.002	0.005	37.166	0.001	0.001	0.000	0.000	0.000	0.000
78	N	109	LYS	1	0.910	0.959	39.311	0.020	0.020	0.000	0.000	0.000	0.000
79	N	110	VAL	0	0.035	0.024	39.332	0.001	0.001	0.000	0.000	0.000	0.000
80	N	111	LEU	0	-0.025	-0.008	35.941	0.001	0.001	0.000	0.000	0.000	0.000
81	N	112	GLU	-1	-0.940	-0.990	39.662	-0.015	-0.015	0.000	0.000	0.000	0.000
82	N	113	ASP	-1	-0.902	-0.936	42.762	-0.016	-0.016	0.000	0.000	0.000	0.000
83	N	114	GLN	0	-0.053	-0.027	39.437	0.001	0.001	0.000	0.000	0.000	0.000
84	N	115	PHE	0	-0.032	-0.020	41.552	0.001	0.001	0.000	0.000	0.000	0.000
85	N	116	ASP	-1	-0.894	-0.952	43.349	-0.011	-0.011	0.000	0.000	0.000	0.000
86	N	117	GLU	-1	-0.885	-0.939	45.973	-0.011	-0.011	0.000	0.000	0.000	0.000
87	N	118	ILE	0	-0.029	-0.021	42.564	0.001	0.001	0.000	0.000	0.000	0.000
88	N	119	ILE	0	-0.058	-0.019	45.037	0.001	0.001	0.000	0.000	0.000	0.000
89	N	120	VAL	0	0.037	0.013	48.080	0.001	0.001	0.000	0.000	0.000	0.000
90	N	121	ASP	-1	-0.864	-0.912	48.720	-0.009	-0.009	0.000	0.000	0.000	0.000
91	N	122	ILE	0	-0.030	-0.033	47.493	0.001	0.001	0.000	0.000	0.000	0.000
92	N	123	ALA	0	-0.010	0.001	49.812	0.001	0.001	0.000	0.000	0.000	0.000
93	N	124	THR	0	-0.036	-0.036	52.778	0.001	0.001	0.000	0.000	0.000	0.000
94	N	125	LYS	1	0.865	0.938	50.171	0.009	0.009	0.000	0.000	0.000	0.000
95	N	126	ARG	1	0.957	0.967	47.748	0.006	0.006	0.000	0.000	0.000	0.000
96	N	127	LYS	1	0.965	1.003	54.405	0.006	0.006	0.000	0.000	0.000	0.000
97	N	128	GLN	0	-0.052	-0.046	57.738	0.000	0.000	0.000	0.000	0.000	0.000
98	N	129	TYR	0	0.047	0.017	53.171	0.000	0.000	0.000	0.000	0.000	0.000
99	N	130	PRO	0	0.041	0.021	56.370	0.000	0.000	0.000	0.000	0.000	0.000
100	N	131	ARG	1	0.949	0.982	58.944	0.005	0.005	0.000	0.000	0.000	0.000
101	N	132	LYS	1	0.951	0.988	57.967	0.006	0.006	0.000	0.000	0.000	0.000
102	N	133	ILE	0	0.031	0.017	55.901	0.000	0.000	0.000	0.000	0.000	0.000
103	N	134	LEU	0	0.003	-0.002	60.417	0.000	0.000	0.000	0.000	0.000	0.000
104	N	135	GLU	-1	-0.921	-0.960	63.319	-0.004	-0.004	0.000	0.000	0.000	0.000
105	N	136	CYS	0	-0.005	-0.009	62.106	0.000	0.000	0.000	0.000	0.000	0.000
106	N	137	VAL	0	-0.010	-0.005	62.260	0.000	0.000	0.000	0.000	0.000	0.000
107	N	138	ILE	0	-0.008	-0.011	64.244	0.000	0.000	0.000	0.000	0.000	0.000
108	N	139	LYS	1	0.950	0.978	67.218	0.004	0.004	0.000	0.000	0.000	0.000
109	N	140	THR	0	-0.001	0.003	64.192	0.000	0.000	0.000	0.000	0.000	0.000
110	N	141	ILE	0	-0.017	-0.007	65.832	0.000	0.000	0.000	0.000	0.000	0.000
111	N	142	LYS	1	0.976	0.971	68.888	0.002	0.002	0.000	0.000	0.000	0.000
112	N	143	ALA	0	0.024	0.038	69.826	0.000	0.000	0.000	0.000	0.000	0.000
113	N	144	LYS	1	0.949	0.972	65.208	0.001	0.001	0.000	0.000	0.000	0.000
114	N	145	GLN	0	-0.028	-0.015	71.194	0.000	0.000	0.000	0.000	0.000	0.000
115	N	146	GLU	-1	-0.914	-0.954	74.223	-0.002	-0.002	0.000	0.000	0.000	0.000
116	N	147	ILE	0	-0.020	-0.013	72.039	0.000	0.000	0.000	0.000	0.000	0.000
117	N	148	LEU	0	-0.043	-0.015	74.083	0.000	0.000	0.000	0.000	0.000	0.000
118	N	149	LYS	1	0.970	0.983	76.065	0.001	0.001	0.000	0.000	0.000	0.000
119	N	150	GLN	0	-0.009	-0.010	78.813	0.000	0.000	0.000	0.000	0.000	0.000
120	N	151	TYR	0	0.005	0.000	77.536	0.000	0.000	0.000	0.000	0.000	0.000
121	N	152	HIS	0	0.004	0.012	79.676	0.000	0.000	0.000	0.000	0.000	0.000
122	N	153	PRO	0	-0.056	-0.022	82.693	0.000	0.000	0.000	0.000	0.000	0.000
123	N	154	VAL	0	-0.006	-0.004	80.823	0.000	0.000	0.000	0.000	0.000	0.000
124	N	155	VAL	0	-0.054	-0.031	83.228	0.000	0.000	0.000	0.000	0.000	0.000
125	N	156	HIS	0	0.010	0.009	80.992	0.000	0.000	0.000	0.000	0.000	0.000
126	N	157	PRO	0	-0.055	-0.017	86.219	0.000	0.000	0.000	0.000	0.000	0.000
127	N	158	LEU	0	0.003	0.009	87.834	0.000	0.000	0.000	0.000	0.000	0.000
128	N	159	ASP	-1	-0.920	-0.986	90.283	0.000	0.000	0.000	0.000	0.000	0.000
129	N	160	LEU	0	0.007	0.029	91.781	0.000	0.000	0.000	0.000	0.000	0.000
130	N	161	LYS	1	0.910	0.942	94.516	0.000	0.000	0.000	0.000	0.000	0.000
131	N	162	TYR	0	-0.012	-0.009	97.838	0.000	0.000	0.000	0.000	0.000	0.000
132	N	163	ASP	-1	-0.912	-0.956	100.722	0.000	0.000	0.000	0.000	0.000	0.000
133	N	164	PRO	0	-0.069	-0.022	104.139	0.000	0.000	0.000	0.000	0.000	0.000
134	N	165	ASP	-1	-0.835	-0.917	107.207	0.000	0.000	0.000	0.000	0.000	0.000
135	N	166	PRO	0	-0.049	-0.017	110.463	0.000	0.000	0.000	0.000	0.000	0.000
136	N	167	ALA	0	-0.005	-0.027	113.179	0.000	0.000	0.000	0.000	0.000	0.000
137	N	168	PRO	0	-0.015	0.007	115.689	0.000	0.000	0.000	0.000	0.000	0.000
138	N	169	HIS	0	0.054	0.000	114.850	0.000	0.000	0.000	0.000	0.000	0.000
139	N	170	MET	0	0.064	0.036	116.333	0.000	0.000	0.000	0.000	0.000	0.000
140	N	171	GLU	-1	-0.836	-0.926	119.081	0.000	0.000	0.000	0.000	0.000	0.000
141	N	172	ASN	0	0.043	0.048	122.087	0.000	0.000	0.000	0.000	0.000	0.000
142	N	173	LEU	0	-0.019	-0.022	118.442	0.000	0.000	0.000	0.000	0.000	0.000
143	N	174	LYS	1	0.907	0.964	121.401	0.000	0.000	0.000	0.000	0.000	0.000
144	N	175	CYS	0	0.017	0.015	124.225	0.000	0.000	0.000	0.000	0.000	0.000
145	N	176	ARG	1	0.877	0.924	122.146	0.000	0.000	0.000	0.000	0.000	0.000
146	N	177	GLY	0	0.015	0.002	125.876	0.000	0.000	0.000	0.000	0.000	0.000
147	N	178	GLU	-1	-0.942	-0.963	126.844	0.000	0.000	0.000	0.000	0.000	0.000
148	N	179	THR	0	-0.051	-0.030	129.919	0.000	0.000	0.000	0.000	0.000	0.000
149	N	180	VAL	0	0.027	0.009	128.075	0.000	0.000	0.000	0.000	0.000	0.000
150	N	181	ALA	0	-0.007	0.010	129.474	0.000	0.000	0.000	0.000	0.000	0.000
151	N	182	LYS	1	0.961	0.964	131.258	0.000	0.000	0.000	0.000	0.000	0.000
152	N	183	GLU	-1	-0.923	-0.942	133.877	0.001	0.001	0.000	0.000	0.000	0.000
153	N	184	ILE	0	0.003	-0.017	130.710	0.000	0.000	0.000	0.000	0.000	0.000
154	N	185	SER	0	-0.025	-0.001	134.768	0.000	0.000	0.000	0.000	0.000	0.000
155	N	186	GLU	-1	-0.900	-0.980	136.515	0.000	0.000	0.000	0.000	0.000	0.000
156	N	187	ALA	0	-0.031	0.003	137.082	0.000	0.000	0.000	0.000	0.000	0.000
157	N	188	MET	0	-0.032	-0.030	135.442	0.000	0.000	0.000	0.000	0.000	0.000
158	N	189	LYS	1	0.889	0.957	139.007	-0.001	-0.001	0.000	0.000	0.000	0.000
159	N	190	SER	0	-0.038	-0.019	142.122	0.000	0.000	0.000	0.000	0.000	0.000
160	N	191	LEU	0	0.026	0.026	139.280	0.000	0.000	0.000	0.000	0.000	0.000
161	N	192	PRO	0	0.030	-0.009	141.905	0.000	0.000	0.000	0.000	0.000	0.000
162	N	193	ALA	0	0.048	0.038	144.858	0.000	0.000	0.000	0.000	0.000	0.000
163	N	194	LEU	0	-0.024	-0.018	144.812	0.000	0.000	0.000	0.000	0.000	0.000
164	N	195	ILE	0	-0.035	-0.015	142.744	0.000	0.000	0.000	0.000	0.000	0.000
165	N	196	GLU	-1	-0.931	-0.956	147.321	0.001	0.001	0.000	0.000	0.000	0.000
166	N	197	GLN	0	-0.071	-0.043	150.467	0.000	0.000	0.000	0.000	0.000	0.000
167	N	198	GLY	0	-0.033	-0.006	149.973	0.000	0.000	0.000	0.000	0.000	0.000
168	N	199	GLU	-1	-0.929	-0.978	148.080	0.001	0.001	0.000	0.000	0.000	0.000
169	N	200	GLY	0	-0.009	0.018	152.145	0.000	0.000	0.000	0.000	0.000	0.000
170	N	201	PHE	0	-0.079	-0.045	154.559	0.000	0.000	0.000	0.000	0.000	0.000
171	N	202	SER	0	-0.064	-0.024	153.160	0.000	0.000	0.000	0.000	0.000	0.000
172	N	203	GLN	0	-0.022	-0.005	155.300	0.000	0.000	0.000	0.000	0.000	0.000
173	N	204	VAL	0	-0.008	-0.004	158.363	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)