FMO DATABASE

FMODB ID: 727QK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1063163.80594
FMO2-HF: Nuclear repulsion	992565.766413
FMO2-HF: Total energy	-70598.039527
FMO2-MP2: Total energy	-70799.838958

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.
-0.556	1.044	-0.015	-0.612	-0.973	0.001

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 : 0.000 / 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	N	34	GLU	-1	-0.856	-0.919	3.855	-0.174	1.426	-0.015	-0.612	-0.973	0.001
4	N	35	ASP	-1	-0.860	-0.915	5.843	-0.216	-0.216	0.000	0.000	0.000	0.000
5	N	36	PHE	0	-0.050	-0.023	5.815	-0.190	-0.190	0.000	0.000	0.000	0.000
6	N	37	ARG	1	0.877	0.972	9.774	-0.572	-0.572	0.000	0.000	0.000	0.000
7	N	38	VAL	0	0.037	0.009	13.146	-0.032	-0.032	0.000	0.000	0.000	0.000
8	N	39	ARG	1	0.858	0.910	13.411	-0.166	-0.166	0.000	0.000	0.000	0.000
9	N	40	CYS	0	-0.035	-0.010	16.902	-0.023	-0.023	0.000	0.000	0.000	0.000
10	N	41	THR	0	0.020	0.011	20.380	0.000	0.000	0.000	0.000	0.000	0.000
11	N	42	SER	0	-0.058	-0.038	21.776	-0.012	-0.012	0.000	0.000	0.000	0.000
12	N	43	LYS	1	0.908	0.959	21.661	-0.084	-0.084	0.000	0.000	0.000	0.000
13	N	44	ARG	1	0.706	0.808	24.184	-0.045	-0.045	0.000	0.000	0.000	0.000
14	N	45	ALA	0	0.079	0.037	26.836	0.002	0.002	0.000	0.000	0.000	0.000
15	N	46	VAL	0	-0.008	0.001	22.128	0.001	0.001	0.000	0.000	0.000	0.000
16	N	47	THR	0	0.025	-0.006	25.415	0.003	0.003	0.000	0.000	0.000	0.000
17	N	48	GLU	-1	-0.909	-0.957	27.305	0.053	0.053	0.000	0.000	0.000	0.000
18	N	49	MET	0	-0.032	-0.017	26.023	0.000	0.000	0.000	0.000	0.000	0.000
19	N	50	LEU	0	0.056	0.026	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
20	N	51	GLN	0	-0.004	-0.002	27.829	-0.004	-0.004	0.000	0.000	0.000	0.000
21	N	52	LEU	0	-0.028	-0.014	31.279	-0.004	-0.004	0.000	0.000	0.000	0.000
22	N	53	CYS	0	-0.115	-0.045	28.286	-0.001	-0.001	0.000	0.000	0.000	0.000
23	N	54	GLY	0	0.111	0.052	30.154	0.000	0.000	0.000	0.000	0.000	0.000
24	N	55	ARG	1	0.891	0.943	31.000	-0.058	-0.058	0.000	0.000	0.000	0.000
25	N	56	PHE	0	-0.059	-0.036	31.246	-0.004	-0.004	0.000	0.000	0.000	0.000
26	N	57	VAL	0	0.041	0.031	28.753	-0.002	-0.002	0.000	0.000	0.000	0.000
27	N	58	GLN	0	0.006	0.002	31.475	-0.005	-0.005	0.000	0.000	0.000	0.000
28	N	59	LYS	1	0.829	0.898	34.590	-0.051	-0.051	0.000	0.000	0.000	0.000
29	N	60	LEU	0	-0.003	0.015	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
30	N	61	GLY	0	0.004	-0.003	35.095	-0.001	-0.001	0.000	0.000	0.000	0.000
31	N	62	ASP	-1	-0.863	-0.936	37.001	0.044	0.044	0.000	0.000	0.000	0.000
32	N	63	ALA	0	-0.058	-0.017	37.565	-0.002	-0.002	0.000	0.000	0.000	0.000
33	N	64	LEU	0	-0.004	0.004	34.687	0.001	0.001	0.000	0.000	0.000	0.000
34	N	65	PRO	0	0.020	0.005	38.553	-0.002	-0.002	0.000	0.000	0.000	0.000
35	N	66	GLU	-1	-0.792	-0.916	40.161	0.040	0.040	0.000	0.000	0.000	0.000
36	N	67	GLU	-1	-0.988	-0.974	41.593	0.032	0.032	0.000	0.000	0.000	0.000
37	N	68	ILE	0	-0.035	-0.024	35.578	0.001	0.001	0.000	0.000	0.000	0.000
38	N	69	ARG	1	0.831	0.908	36.513	-0.040	-0.040	0.000	0.000	0.000	0.000
39	N	70	GLU	-1	-0.782	-0.857	36.487	0.047	0.047	0.000	0.000	0.000	0.000
40	N	71	PRO	0	0.001	-0.012	34.424	0.003	0.003	0.000	0.000	0.000	0.000
41	N	72	ALA	0	0.027	0.012	32.170	0.004	0.004	0.000	0.000	0.000	0.000
42	N	73	LEU	0	-0.004	0.004	31.406	0.005	0.005	0.000	0.000	0.000	0.000
43	N	74	ARG	1	0.784	0.881	31.573	-0.047	-0.047	0.000	0.000	0.000	0.000
44	N	75	ASP	-1	-0.849	-0.933	26.893	0.088	0.088	0.000	0.000	0.000	0.000
45	N	76	ALA	0	-0.004	0.020	26.895	0.008	0.008	0.000	0.000	0.000	0.000
46	N	77	GLN	0	-0.076	-0.052	26.981	0.004	0.004	0.000	0.000	0.000	0.000
47	N	78	TRP	0	0.005	0.009	22.286	0.009	0.009	0.000	0.000	0.000	0.000
48	N	79	THR	0	-0.014	-0.032	22.589	0.012	0.012	0.000	0.000	0.000	0.000
49	N	80	PHE	0	-0.030	-0.010	21.848	0.016	0.016	0.000	0.000	0.000	0.000
50	N	81	GLU	-1	-0.857	-0.930	22.348	0.104	0.104	0.000	0.000	0.000	0.000
51	N	82	SER	0	0.014	0.017	19.263	0.015	0.015	0.000	0.000	0.000	0.000
52	N	83	ALA	0	-0.004	-0.003	17.894	0.025	0.025	0.000	0.000	0.000	0.000
53	N	84	VAL	0	-0.024	-0.004	17.903	0.024	0.024	0.000	0.000	0.000	0.000
54	N	85	GLN	0	-0.063	-0.047	18.182	0.021	0.021	0.000	0.000	0.000	0.000
55	N	86	GLU	-1	-0.917	-0.960	14.011	0.253	0.253	0.000	0.000	0.000	0.000
56	N	87	ASN	0	-0.129	-0.071	13.287	0.135	0.135	0.000	0.000	0.000	0.000
57	N	88	ILE	0	-0.033	-0.016	14.731	-0.003	-0.003	0.000	0.000	0.000	0.000
58	N	89	SER	0	-0.061	-0.037	13.606	0.018	0.018	0.000	0.000	0.000	0.000
59	N	90	ILE	0	0.005	0.020	15.668	-0.020	-0.020	0.000	0.000	0.000	0.000
60	N	91	ASN	0	0.016	-0.015	16.777	-0.009	-0.009	0.000	0.000	0.000	0.000
61	N	92	GLY	0	0.022	0.028	12.322	-0.028	-0.028	0.000	0.000	0.000	0.000
62	N	93	GLN	0	0.003	-0.012	12.156	0.082	0.082	0.000	0.000	0.000	0.000
63	N	94	ALA	0	0.076	0.040	13.049	0.023	0.023	0.000	0.000	0.000	0.000
64	N	95	TRP	0	0.060	0.022	14.811	-0.034	-0.034	0.000	0.000	0.000	0.000
65	N	96	GLN	0	0.005	-0.007	17.249	-0.024	-0.024	0.000	0.000	0.000	0.000
66	N	97	GLU	-1	-0.955	-0.965	14.017	0.107	0.107	0.000	0.000	0.000	0.000
67	N	98	ALA	0	-0.038	-0.013	18.256	-0.017	-0.017	0.000	0.000	0.000	0.000
68	N	99	SER	0	0.007	-0.002	19.631	0.000	0.000	0.000	0.000	0.000	0.000
69	N	100	ASP	-1	-0.805	-0.913	22.943	0.068	0.068	0.000	0.000	0.000	0.000
70	N	101	ASN	0	-0.102	-0.054	25.568	-0.005	-0.005	0.000	0.000	0.000	0.000
71	N	102	CYM	-1	-0.777	-0.815	27.729	0.034	0.034	0.000	0.000	0.000	0.000
72	N	103	PHE	0	-0.008	0.003	29.475	0.000	0.000	0.000	0.000	0.000	0.000
73	N	104	MET	0	0.007	-0.001	33.718	0.000	0.000	0.000	0.000	0.000	0.000
74	N	105	ASP	-1	-0.893	-0.956	36.903	0.017	0.017	0.000	0.000	0.000	0.000
75	N	106	SER	0	-0.031	-0.022	38.899	-0.002	-0.002	0.000	0.000	0.000	0.000
76	N	107	ASP	-1	-0.826	-0.914	34.651	0.019	0.019	0.000	0.000	0.000	0.000
77	N	108	ILE	0	-0.023	-0.003	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
78	N	109	LYS	1	0.825	0.893	38.988	-0.012	-0.012	0.000	0.000	0.000	0.000
79	N	110	VAL	0	0.041	0.027	39.354	-0.001	-0.001	0.000	0.000	0.000	0.000
80	N	111	LEU	0	-0.024	-0.007	35.905	-0.002	-0.002	0.000	0.000	0.000	0.000
81	N	112	GLU	-1	-0.849	-0.916	39.589	0.008	0.008	0.000	0.000	0.000	0.000
82	N	113	ASP	-1	-0.902	-0.947	42.826	0.005	0.005	0.000	0.000	0.000	0.000
83	N	114	GLN	0	-0.052	-0.027	39.230	-0.001	-0.001	0.000	0.000	0.000	0.000
84	N	115	PHE	0	-0.040	-0.024	41.167	-0.002	-0.002	0.000	0.000	0.000	0.000
85	N	116	ASP	-1	-0.907	-0.961	43.287	0.001	0.001	0.000	0.000	0.000	0.000
86	N	117	GLU	-1	-0.906	-0.940	45.971	-0.002	-0.002	0.000	0.000	0.000	0.000
87	N	118	ILE	0	-0.039	-0.027	42.452	-0.001	-0.001	0.000	0.000	0.000	0.000
88	N	119	ILE	0	-0.007	0.004	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
89	N	120	VAL	0	0.038	0.012	47.850	-0.001	-0.001	0.000	0.000	0.000	0.000
90	N	121	ASP	-1	-0.761	-0.831	48.573	-0.006	-0.006	0.000	0.000	0.000	0.000
91	N	122	ILE	0	0.000	-0.010	46.995	-0.001	-0.001	0.000	0.000	0.000	0.000
92	N	123	ALA	0	0.000	0.001	49.639	-0.001	-0.001	0.000	0.000	0.000	0.000
93	N	124	THR	0	-0.048	-0.042	52.553	0.000	0.000	0.000	0.000	0.000	0.000
94	N	125	LYS	1	0.747	0.838	50.046	0.006	0.006	0.000	0.000	0.000	0.000
95	N	126	ARG	1	0.953	0.972	47.326	0.007	0.007	0.000	0.000	0.000	0.000
96	N	127	LYS	1	0.982	1.006	54.381	0.002	0.002	0.000	0.000	0.000	0.000
97	N	128	GLN	0	0.009	-0.006	57.216	0.000	0.000	0.000	0.000	0.000	0.000
98	N	129	TYR	0	0.034	0.029	53.929	0.000	0.000	0.000	0.000	0.000	0.000
99	N	130	PRO	0	0.043	0.024	55.726	0.000	0.000	0.000	0.000	0.000	0.000
100	N	131	ARG	1	0.926	0.967	58.294	0.004	0.004	0.000	0.000	0.000	0.000
101	N	132	LYS	1	0.916	0.955	57.931	0.006	0.006	0.000	0.000	0.000	0.000
102	N	133	ILE	0	0.035	0.022	55.520	0.000	0.000	0.000	0.000	0.000	0.000
103	N	134	LEU	0	0.008	0.006	60.094	0.000	0.000	0.000	0.000	0.000	0.000
104	N	135	GLU	-1	-0.864	-0.920	63.060	-0.006	-0.006	0.000	0.000	0.000	0.000
105	N	136	CYS	0	-0.005	-0.010	61.810	0.000	0.000	0.000	0.000	0.000	0.000
106	N	137	VAL	0	-0.011	-0.007	62.056	0.000	0.000	0.000	0.000	0.000	0.000
107	N	138	ILE	0	-0.006	-0.009	63.985	0.000	0.000	0.000	0.000	0.000	0.000
108	N	139	LYS	1	0.883	0.929	67.110	0.006	0.006	0.000	0.000	0.000	0.000
109	N	140	THR	0	0.017	0.016	63.887	0.000	0.000	0.000	0.000	0.000	0.000
110	N	141	ILE	0	-0.030	-0.019	65.606	0.000	0.000	0.000	0.000	0.000	0.000
111	N	142	LYS	1	0.975	0.984	68.608	0.006	0.006	0.000	0.000	0.000	0.000
112	N	143	ALA	0	0.026	0.018	69.907	0.000	0.000	0.000	0.000	0.000	0.000
113	N	144	LYS	1	0.923	0.959	64.724	0.009	0.009	0.000	0.000	0.000	0.000
114	N	145	GLN	0	-0.008	0.003	71.042	0.000	0.000	0.000	0.000	0.000	0.000
115	N	146	GLU	-1	-0.803	-0.882	74.033	-0.006	-0.006	0.000	0.000	0.000	0.000
116	N	147	ILE	0	0.014	0.004	72.085	0.000	0.000	0.000	0.000	0.000	0.000
117	N	148	LEU	0	-0.020	-0.004	73.654	0.000	0.000	0.000	0.000	0.000	0.000
118	N	149	LYS	1	0.812	0.878	75.883	0.006	0.006	0.000	0.000	0.000	0.000
119	N	150	GLN	0	-0.026	-0.021	78.294	0.000	0.000	0.000	0.000	0.000	0.000
120	N	151	TYR	0	-0.014	-0.004	77.223	0.000	0.000	0.000	0.000	0.000	0.000
121	N	152	HIS	0	0.017	0.020	79.335	0.000	0.000	0.000	0.000	0.000	0.000
122	N	153	PRO	0	-0.048	-0.017	82.165	0.000	0.000	0.000	0.000	0.000	0.000
123	N	154	VAL	0	-0.005	-0.010	80.594	0.000	0.000	0.000	0.000	0.000	0.000
124	N	155	VAL	0	-0.049	-0.026	82.912	0.000	0.000	0.000	0.000	0.000	0.000
125	N	156	HIS	0	0.018	0.012	80.526	0.000	0.000	0.000	0.000	0.000	0.000
126	N	157	PRO	0	-0.019	-0.010	85.836	0.000	0.000	0.000	0.000	0.000	0.000
127	N	158	LEU	0	-0.021	-0.009	88.156	0.000	0.000	0.000	0.000	0.000	0.000
128	N	159	ASP	-1	-0.909	-0.949	89.781	-0.006	-0.006	0.000	0.000	0.000	0.000
129	N	160	LEU	0	-0.019	-0.015	91.840	0.000	0.000	0.000	0.000	0.000	0.000
130	N	161	LYS	1	0.892	0.949	94.423	0.006	0.006	0.000	0.000	0.000	0.000
131	N	162	TYR	0	-0.003	-0.011	97.586	0.000	0.000	0.000	0.000	0.000	0.000
132	N	163	ASP	-1	-0.899	-0.939	100.415	-0.005	-0.005	0.000	0.000	0.000	0.000
133	N	164	PRO	0	-0.058	-0.015	103.921	0.000	0.000	0.000	0.000	0.000	0.000
134	N	165	ASP	-1	-0.872	-0.938	106.778	-0.005	-0.005	0.000	0.000	0.000	0.000
135	N	166	PRO	0	-0.034	-0.013	110.079	0.000	0.000	0.000	0.000	0.000	0.000
136	N	167	ALA	0	0.041	-0.005	113.019	0.000	0.000	0.000	0.000	0.000	0.000
137	N	168	PRO	0	-0.035	-0.004	115.818	0.000	0.000	0.000	0.000	0.000	0.000
138	N	169	HIS	0	0.058	0.015	114.288	0.000	0.000	0.000	0.000	0.000	0.000
139	N	170	MET	0	0.023	0.019	116.759	0.000	0.000	0.000	0.000	0.000	0.000
140	N	171	GLU	-1	-0.780	-0.870	118.877	-0.004	-0.004	0.000	0.000	0.000	0.000
141	N	172	ASN	0	0.031	0.027	122.168	0.000	0.000	0.000	0.000	0.000	0.000
142	N	173	LEU	0	-0.002	-0.015	118.513	0.000	0.000	0.000	0.000	0.000	0.000
143	N	174	LYS	1	0.846	0.911	121.214	0.004	0.004	0.000	0.000	0.000	0.000
144	N	175	CYS	0	0.015	0.013	124.167	0.000	0.000	0.000	0.000	0.000	0.000
145	N	176	ARG	1	0.883	0.944	122.267	0.004	0.004	0.000	0.000	0.000	0.000
146	N	177	GLY	0	0.023	0.009	125.751	0.000	0.000	0.000	0.000	0.000	0.000
147	N	178	GLU	-1	-0.956	-0.978	126.582	-0.003	-0.003	0.000	0.000	0.000	0.000
148	N	179	THR	0	-0.035	-0.027	129.583	0.000	0.000	0.000	0.000	0.000	0.000
149	N	180	VAL	0	0.026	0.013	128.421	0.000	0.000	0.000	0.000	0.000	0.000
150	N	181	ALA	0	-0.006	-0.002	129.163	0.000	0.000	0.000	0.000	0.000	0.000
151	N	182	LYS	1	0.936	0.966	131.064	0.003	0.003	0.000	0.000	0.000	0.000
152	N	183	GLU	-1	-0.936	-0.961	133.375	-0.003	-0.003	0.000	0.000	0.000	0.000
153	N	184	ILE	0	0.006	-0.009	130.515	0.000	0.000	0.000	0.000	0.000	0.000
154	N	185	SER	0	-0.016	-0.015	134.738	0.000	0.000	0.000	0.000	0.000	0.000
155	N	186	GLU	-1	-0.813	-0.901	136.363	-0.003	-0.003	0.000	0.000	0.000	0.000
156	N	187	ALA	0	0.008	0.029	137.306	0.000	0.000	0.000	0.000	0.000	0.000
157	N	188	MET	0	-0.041	-0.028	134.886	0.000	0.000	0.000	0.000	0.000	0.000
158	N	189	LYS	1	0.793	0.891	139.044	0.003	0.003	0.000	0.000	0.000	0.000
159	N	190	SER	0	-0.045	-0.030	142.197	0.000	0.000	0.000	0.000	0.000	0.000
160	N	191	LEU	0	0.018	0.007	139.360	0.000	0.000	0.000	0.000	0.000	0.000
161	N	192	PRO	0	0.028	-0.003	142.016	0.000	0.000	0.000	0.000	0.000	0.000
162	N	193	ALA	0	0.034	0.027	144.888	0.000	0.000	0.000	0.000	0.000	0.000
163	N	194	LEU	0	-0.011	-0.008	145.023	0.000	0.000	0.000	0.000	0.000	0.000
164	N	195	ILE	0	-0.029	-0.001	142.921	0.000	0.000	0.000	0.000	0.000	0.000
165	N	196	GLU	-1	-0.928	-0.955	147.538	-0.003	-0.003	0.000	0.000	0.000	0.000
166	N	197	GLN	0	-0.050	-0.029	150.603	0.000	0.000	0.000	0.000	0.000	0.000
167	N	198	GLY	0	-0.022	-0.007	150.222	0.000	0.000	0.000	0.000	0.000	0.000
168	N	199	GLU	-1	-0.921	-0.975	148.078	-0.003	-0.003	0.000	0.000	0.000	0.000
169	N	200	GLY	0	0.013	0.033	152.172	0.000	0.000	0.000	0.000	0.000	0.000
170	N	201	PHE	0	-0.082	-0.051	154.284	0.000	0.000	0.000	0.000	0.000	0.000
171	N	202	SER	0	-0.096	-0.047	153.135	0.000	0.000	0.000	0.000	0.000	0.000
172	N	203	GLN	0	-0.054	-0.033	155.232	0.000	0.000	0.000	0.000	0.000	0.000
173	N	204	VAL	0	0.003	0.011	158.579	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)