FMO DATABASE

FMODB ID: 17Z7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1124922.122119
FMO2-HF: Nuclear repulsion	1069920.446783
FMO2-HF: Total energy	-55001.675336
FMO2-MP2: Total energy	-55159.382392

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.
-11.315	-14.972	13.127	-4.305	-5.165	0.035

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 : 0.065 / q_NPA : 0.030

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	0.901	0.948	3.799	1.487	3.175	-0.008	-0.729	-0.951	0.002
4	A	4	LYS	1	0.866	0.929	2.233	-13.285	-18.630	13.135	-3.576	-4.214	0.033
5	A	5	TYR	0	-0.021	-0.027	6.601	-0.809	-0.809	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.930	-0.954	9.326	1.073	1.073	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.003	0.008	11.932	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.018	0.009	14.564	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.031	-0.022	17.307	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.000	0.003	20.195	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.038	-0.007	23.425	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.000	-0.003	26.113	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.860	-0.935	29.335	0.091	0.091	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.849	-0.920	32.214	0.103	0.103	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.037	-0.028	30.381	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.034	0.004	29.356	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.009	-0.021	23.967	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.023	0.027	24.792	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.044	-0.025	19.769	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.003	-0.006	19.802	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.023	0.003	16.824	0.068	0.068	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.909	-0.938	16.446	0.349	0.349	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.046	-0.030	19.159	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.019	-0.003	20.217	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.006	-0.010	22.483	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.010	0.002	22.066	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.036	0.026	24.521	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.060	-0.036	22.057	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.750	-0.914	26.173	0.101	0.101	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.018	-0.005	27.091	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.844	0.940	28.935	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.000	-0.014	32.600	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.987	0.964	34.859	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.007	0.010	36.143	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.006	-0.004	36.845	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.094	-0.027	32.091	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.913	0.949	31.569	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.029	0.023	29.013	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.037	-0.009	25.741	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.067	0.047	26.635	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.038	-0.006	22.106	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.039	-0.003	21.141	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.016	0.016	23.109	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.075	0.037	21.736	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.008	0.022	17.217	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.010	-0.007	19.523	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.019	-0.017	21.973	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.011	0.002	18.149	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.041	-0.020	17.426	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.057	0.015	18.520	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.014	0.008	18.937	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.045	0.064	12.269	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.776	-0.900	16.718	0.035	0.035	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	-0.011	19.020	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.007	0.004	16.756	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.019	-0.032	13.366	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.026	0.014	16.422	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.051	-0.031	19.968	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.003	0.000	14.586	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.055	-0.015	14.606	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.003	0.007	18.839	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.024	0.004	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	0.001	20.057	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.845	0.922	21.728	0.074	0.074	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.015	0.006	23.793	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.028	0.006	25.427	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.004	-0.003	26.764	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.003	-0.003	24.681	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.015	-0.004	28.822	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.889	0.936	30.548	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.017	0.014	23.867	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.031	0.010	27.107	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.024	0.022	22.343	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.048	-0.008	26.845	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.038	0.017	23.440	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.020	-0.008	26.737	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.049	0.024	26.189	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.058	-0.011	27.034	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.957	0.981	25.411	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.027	0.029	27.828	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.026	-0.020	28.887	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.019	0.003	31.072	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.059	-0.019	28.257	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.034	0.016	31.171	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.798	-0.871	27.387	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.058	0.044	27.299	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.061	-0.054	20.580	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.010	-0.008	24.176	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.009	0.009	21.881	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.013	-0.015	20.875	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.838	0.890	22.862	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.887	-0.938	25.485	0.038	0.038	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.037	-0.012	21.619	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.022	-0.018	25.063	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.013	-0.002	21.468	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.056	0.041	26.000	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.009	-0.008	20.738	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.823	-0.899	27.784	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.017	-0.026	26.139	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.020	-0.007	30.173	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.002	-0.028	30.218	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.004	0.012	32.281	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.018	-0.003	30.169	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.007	-0.047	32.643	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.889	-0.958	32.017	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.019	0.002	31.062	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.796	-0.835	29.119	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.022	-0.007	27.488	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.814	0.895	26.315	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.870	-0.939	24.932	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.041	-0.014	21.570	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.082	0.038	21.740	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.852	-0.891	21.241	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.052	-0.040	16.722	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.019	0.014	17.355	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.032	-0.011	16.672	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.917	0.953	15.970	0.040	0.040	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.937	0.987	12.784	0.215	0.215	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.030	0.006	9.317	0.026	0.026	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.034	0.006	11.171	0.042	0.042	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.004	-0.038	13.845	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.058	-0.068	11.725	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.053	-0.028	10.706	0.029	0.029	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.027	-0.030	12.575	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.029	-0.021	15.924	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.014	0.008	14.916	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.067	-0.014	15.932	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.006	0.004	17.686	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.020	-0.005	20.322	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.040	-0.025	19.309	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.925	0.961	22.707	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.026	0.007	19.245	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.075	-0.027	23.996	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.028	0.006	23.194	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.004	0.000	26.591	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.004	-0.008	28.079	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.006	-0.011	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.061	-0.024	31.709	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.001	0.000	33.341	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	HIS	1	0.903	0.945	34.898	0.009	0.009	0.000	0.000	0.000	0.000

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