FMO DATABASE

FMODB ID: V5751

Calculation Name: 1LQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LQL

Chain ID: A

ChEMBL ID:

UniProt ID: P75170

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	140
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1125629.677836
FMO2-HF: Nuclear repulsion	1070629.087426
FMO2-HF: Total energy	-55000.59041
FMO2-MP2: Total energy	-55158.440637

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:1:MET)

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

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.
-4.23	-1.486	1.092	-1.165	-2.671	0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.025

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	3	LYS	1	0.903	0.948	3.799	-1.513	-0.158	-0.008	-0.551	-0.797	0.001
4	A	4	LYS	1	0.939	0.980	2.460	-2.666	-1.277	1.100	-0.614	-1.874	0.007
5	A	5	TYR	0	-0.015	-0.022	6.582	-0.288	-0.288	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.936	-0.954	9.469	0.340	0.340	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.007	0.012	12.051	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.010	0.001	14.801	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.023	-0.016	17.555	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.000	0.004	20.501	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.042	-0.007	23.729	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.014	-0.013	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.864	-0.938	29.655	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.892	-0.967	32.562	0.127	0.127	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.070	-0.044	30.768	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.021	0.026	29.762	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.025	-0.015	24.343	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.016	0.023	24.740	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.053	-0.024	20.059	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.001	20.049	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.041	0.012	16.778	0.060	0.060	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.944	-0.951	16.547	0.265	0.265	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.045	-0.036	19.139	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.020	-0.002	20.293	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.008	-0.013	22.474	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.008	0.012	22.510	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.027	0.011	24.802	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.066	-0.039	22.171	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.751	-0.883	26.533	0.142	0.142	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.017	-0.012	27.562	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.826	0.917	29.374	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.019	-0.021	33.030	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.994	0.966	35.436	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.003	0.008	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.008	0.004	37.457	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.075	-0.017	32.426	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.977	0.980	31.980	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.045	0.037	29.350	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.042	-0.011	25.694	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.065	0.049	27.023	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.045	-0.003	22.583	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.046	-0.004	21.642	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.022	0.018	23.537	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.073	0.036	22.055	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.010	0.022	17.558	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.008	-0.006	19.519	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.011	-0.019	21.969	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.014	0.001	18.141	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.035	-0.019	17.418	0.062	0.062	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.053	0.016	18.516	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.018	0.009	18.909	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.071	0.079	13.216	0.236	0.236	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.789	-0.917	16.712	0.578	0.578	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.009	-0.008	19.325	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.004	0.003	17.016	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.013	-0.008	14.381	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.048	0.018	17.242	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.044	-0.027	20.918	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.005	0.000	15.607	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.066	-0.019	15.434	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.015	0.013	19.851	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.017	0.003	22.050	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.000	0.003	20.866	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.860	0.939	21.188	-0.268	-0.268	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.009	0.010	24.747	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.034	0.002	26.073	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.054	-0.030	27.778	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.001	-0.020	25.706	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.013	0.009	29.831	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.880	0.929	31.112	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.023	0.013	24.425	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.020	0.017	27.315	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.019	0.022	22.652	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.044	-0.005	26.934	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.040	0.016	23.429	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.021	-0.004	26.734	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.060	0.021	26.755	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.046	-0.007	27.757	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.975	0.993	25.971	-0.213	-0.213	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.011	0.016	28.443	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.030	-0.024	29.405	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.024	0.008	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.058	-0.023	28.833	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.052	0.027	31.740	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.845	-0.889	27.884	0.173	0.173	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.048	0.037	27.839	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.059	-0.064	21.395	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.004	-0.015	24.651	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.004	0.002	22.478	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.012	-0.018	21.377	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.867	0.918	23.722	-0.189	-0.189	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.915	-0.952	26.389	0.228	0.228	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.026	-0.005	22.237	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.023	-0.007	25.568	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.017	-0.008	21.700	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.043	0.027	26.044	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.003	-0.005	21.689	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.871	-0.938	28.209	0.162	0.162	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.018	-0.023	27.742	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.003	0.022	30.905	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.025	0.002	31.194	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.001	0.001	33.351	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.035	0.041	30.979	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.021	-0.017	33.646	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.882	-0.950	32.992	0.148	0.148	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.027	0.003	32.007	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.837	-0.892	30.078	0.150	0.150	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.009	-0.006	28.448	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.887	0.947	27.607	-0.208	-0.208	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.921	-0.962	26.022	0.201	0.201	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.045	-0.015	22.329	0.033	0.033	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.080	0.025	22.698	0.040	0.040	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.889	-0.939	22.156	0.325	0.325	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.073	-0.054	17.597	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.030	0.013	18.280	0.064	0.064	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.017	0.007	17.596	0.082	0.082	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.897	0.949	16.528	-0.314	-0.314	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.934	0.967	13.727	-0.480	-0.480	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.034	-0.004	9.412	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.047	-0.004	11.394	0.023	0.023	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.012	-0.058	13.845	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.069	-0.054	11.991	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.040	-0.017	11.385	0.046	0.046	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.031	-0.032	13.003	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.023	-0.012	16.347	-0.108	-0.108	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.008	0.008	15.708	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.079	-0.005	16.705	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.004	-0.007	18.654	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.008	0.002	21.221	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.043	-0.020	20.146	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.932	0.976	23.567	-0.250	-0.250	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.024	0.002	19.802	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.071	-0.040	24.410	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.032	0.010	23.673	0.011	0.011	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.009	0.003	26.982	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.012	-0.013	28.720	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.019	0.003	30.594	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.052	-0.016	32.873	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.005	-0.005	34.190	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	141	HIS	1	0.886	0.937	36.045	-0.131	-0.131	0.000	0.000	0.000	0.000

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