FMO DATABASE

FMODB ID: G6961

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1123208.470777
FMO2-HF: Nuclear repulsion	1068206.087604
FMO2-HF: Total energy	-55002.383174
FMO2-MP2: Total energy	-55159.992536

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.
-10.101	-12.197	9.412	-3.144	-4.172	0.017

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 : 0.075 / q_NPA : 0.027

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	0.888	0.935	3.627	1.688	3.297	-0.007	-0.693	-0.908	0.002
4	A	4	LYS	1	0.873	0.934	2.617	-11.941	-15.646	9.419	-2.451	-3.264	0.015
5	A	5	TYR	0	-0.016	-0.017	6.365	-0.646	-0.646	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.906	-0.947	8.711	0.685	0.685	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.039	-0.012	11.428	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.012	0.018	14.420	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.010	-0.021	17.297	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.013	-0.002	20.133	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.032	-0.012	23.341	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.003	-0.001	25.959	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.860	-0.937	29.222	0.039	0.039	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.824	-0.895	32.318	0.038	0.038	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.019	-0.016	30.407	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.040	-0.017	29.444	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.015	-0.016	24.006	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.005	0.023	25.002	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.003	-0.011	19.847	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.011	-0.013	19.736	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.011	-0.010	16.843	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.882	-0.930	16.604	0.156	0.156	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.032	-0.023	19.258	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.047	-0.002	20.195	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.003	-0.011	22.288	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.015	-0.004	21.442	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.005	0.001	24.487	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.043	-0.021	22.100	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.743	-0.891	26.206	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.003	-0.004	27.412	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.817	0.921	29.232	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.002	-0.010	32.756	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.987	0.967	34.305	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.012	0.030	36.065	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.019	-0.018	36.756	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.063	-0.009	32.174	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.866	0.915	32.006	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.032	0.020	28.714	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.028	0.001	25.507	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.062	0.040	26.410	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.029	0.001	21.864	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.026	0.004	20.903	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.005	0.015	22.650	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.035	0.030	21.630	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.000	0.009	17.101	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.006	-0.012	19.143	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.005	-0.009	21.671	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.001	0.006	18.109	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.038	-0.017	17.332	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.059	0.019	18.334	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	0.003	18.500	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.018	0.064	11.590	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.774	-0.882	15.945	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.008	-0.003	18.185	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.000	0.008	16.212	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.041	-0.047	12.887	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.015	0.004	15.948	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.046	-0.031	19.566	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.011	-0.002	14.119	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.029	0.000	14.587	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.001	0.013	18.445	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.018	0.002	20.875	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.014	-0.001	19.420	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.829	0.909	21.406	0.063	0.063	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.011	0.000	23.085	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.030	0.005	24.942	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.018	-0.013	26.291	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.001	-0.006	24.551	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.023	-0.004	28.733	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.885	0.932	29.990	0.023	0.023	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.018	0.009	23.304	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.028	0.010	26.478	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.030	0.012	21.695	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.058	-0.012	26.403	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.029	0.009	23.477	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.026	-0.008	26.741	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.057	0.019	26.132	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.058	-0.010	26.927	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.946	0.966	25.363	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.012	0.029	27.575	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.015	-0.018	28.677	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.017	0.002	31.073	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.043	0.001	27.995	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.036	0.007	30.807	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.759	-0.845	28.166	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.013	0.013	27.328	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.027	-0.028	20.669	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.014	-0.018	24.518	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.011	0.017	22.010	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.007	-0.021	20.806	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.833	0.885	22.802	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.839	-0.912	25.502	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.041	-0.017	21.317	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.017	-0.003	24.766	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.026	-0.003	21.147	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.055	0.050	25.442	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.023	-0.004	20.232	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.863	-0.921	27.211	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.003	-0.014	25.501	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.043	-0.030	29.553	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.019	-0.013	30.125	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.025	0.020	32.189	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.002	0.007	29.980	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.028	-0.035	32.334	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.808	-0.917	31.491	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.018	-0.009	30.591	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.796	-0.837	28.388	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.033	0.005	26.747	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.872	0.931	25.877	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.856	-0.929	24.748	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.042	-0.010	20.979	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.057	0.024	21.226	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.828	-0.885	20.906	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.034	-0.018	16.531	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	0.000	16.851	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.001	-0.008	16.231	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.804	0.905	15.176	0.039	0.039	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.879	0.927	12.440	0.141	0.141	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.035	0.011	8.646	0.026	0.026	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.033	0.011	10.569	0.023	0.023	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.004	-0.029	13.669	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.045	-0.043	11.416	0.008	0.008	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.037	-0.025	10.556	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.029	-0.023	12.281	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.011	-0.020	15.815	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.014	0.010	14.465	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.020	-0.002	15.535	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.037	-0.008	17.339	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.036	-0.027	20.032	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.028	-0.015	18.975	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.873	0.943	22.287	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.038	0.008	19.041	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.095	-0.042	23.695	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.036	0.009	22.684	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.026	-0.011	26.005	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.013	-0.002	27.928	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.005	0.006	29.764	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.039	-0.022	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.011	0.004	32.951	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	HIS	1	0.815	0.898	34.429	0.024	0.024	0.000	0.000	0.000	0.000

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