FMO DATABASE

FMODB ID: QYKQY

Calculation Name: 1LCL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LCL

Chain ID: A

ChEMBL ID:

UniProt ID: Q05315

Base Structure: X-ray

Registration Date: 2023-06-22

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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1403727.573444
FMO2-HF: Nuclear repulsion	1345841.503959
FMO2-HF: Total energy	-57886.069484
FMO2-MP2: Total energy	-58052.985878

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-9.081	-2.687	2.629	-3.864	-5.158	0.018

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.001

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	4	LEU	0	-0.011	0.004	3.821	-2.823	-0.560	-0.009	-1.088	-1.166	0.004
4	A	5	PRO	0	0.001	0.007	3.852	-1.374	-1.203	0.003	-0.121	-0.053	-0.001
5	A	6	VAL	0	0.018	0.000	4.429	0.475	0.563	-0.001	-0.008	-0.079	0.000
6	A	7	PRO	0	-0.011	-0.027	6.982	0.057	0.057	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.074	-0.028	8.113	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.003	-0.025	9.984	0.127	0.127	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.861	-0.906	13.645	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.016	0.004	15.536	0.025	0.025	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.031	-0.028	18.699	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.005	-0.002	20.716	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.002	0.002	20.934	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.023	0.018	24.937	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.064	0.021	27.145	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.064	-0.030	27.636	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.003	0.016	23.218	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.015	-0.003	19.064	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.016	0.020	15.594	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.040	-0.022	13.150	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.002	-0.002	9.742	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.826	0.917	7.722	-0.440	-0.440	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.084	0.038	5.180	0.383	0.383	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.885	0.949	5.130	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.037	0.028	6.532	0.221	0.221	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.021	0.000	5.313	-0.066	0.001	-0.001	-0.002	-0.063	0.000
27	A	28	VAL	0	-0.022	-0.005	8.863	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.021	-0.002	12.354	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.076	0.002	13.551	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.027	0.011	16.979	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.025	-0.027	16.703	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.922	-0.951	18.228	0.121	0.121	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.005	0.035	12.814	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.015	-0.044	13.904	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.005	0.005	10.642	0.053	0.053	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.014	-0.024	12.764	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.009	0.006	13.393	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.771	-0.853	15.514	0.037	0.037	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.012	-0.003	17.625	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	41	HIS	1	0.879	0.925	18.302	0.026	0.026	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.061	0.023	22.180	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.847	-0.914	24.228	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.010	0.000	18.965	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.878	0.954	20.458	0.035	0.035	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.824	-0.890	17.095	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.835	-0.936	20.510	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.062	-0.037	23.028	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.775	-0.870	24.312	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.091	-0.039	21.285	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.009	0.005	24.216	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.017	-0.012	20.785	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.090	-0.032	19.986	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.027	0.006	16.340	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.014	-0.018	17.468	0.010	0.010	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.008	0.004	15.775	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.017	0.027	16.647	0.014	0.014	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.048	-0.007	11.718	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.032	0.017	17.027	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.743	0.839	19.655	-0.137	-0.137	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.829	0.911	21.590	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.014	0.017	19.828	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.010	-0.001	21.642	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.012	0.000	22.081	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.003	-0.019	24.253	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.015	-0.009	25.092	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.850	0.924	22.914	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.821	-0.890	27.470	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.003	-0.020	30.552	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.009	0.007	29.091	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.014	-0.006	29.994	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.011	-0.013	22.385	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.848	0.922	29.300	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.018	0.016	30.850	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.030	0.024	26.752	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.019	0.017	27.732	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.804	-0.893	26.172	0.068	0.068	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.010	-0.007	24.727	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.922	0.939	24.863	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.027	0.002	23.824	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.016	0.037	19.055	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.049	0.031	18.775	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.014	-0.002	13.677	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.026	-0.021	14.984	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.779	-0.898	13.968	0.176	0.176	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.030	0.018	11.709	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.036	-0.007	11.131	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.925	-0.960	6.200	0.479	0.479	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.012	-0.014	8.961	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.863	-0.941	9.959	0.272	0.272	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.033	-0.005	12.529	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.024	0.004	14.503	0.012	0.012	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.006	0.008	17.263	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.009	-0.013	19.870	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.012	0.009	23.124	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.017	-0.008	25.860	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.009	-0.016	29.116	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.804	-0.888	32.052	0.030	0.030	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.905	0.948	28.662	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.022	0.022	23.677	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	GLN	0	0.012	0.005	24.141	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.026	-0.011	18.813	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.024	-0.002	19.408	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.027	0.007	15.559	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.016	-0.004	14.321	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.033	0.018	16.866	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.012	0.022	20.025	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.024	-0.033	21.501	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.054	-0.036	21.198	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.009	-0.032	19.556	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.021	0.011	24.336	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.035	-0.019	25.841	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.857	-0.934	27.642	0.032	0.032	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.075	-0.039	27.187	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.834	0.921	29.420	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.000	-0.005	29.395	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.944	0.984	29.853	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.082	0.027	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.869	-0.954	26.671	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.087	-0.033	28.590	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.067	-0.028	21.889	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.830	0.906	23.537	0.028	0.028	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.046	0.007	17.873	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.026	0.004	14.920	0.019	0.019	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.030	-0.003	13.945	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.023	-0.010	9.684	0.042	0.042	0.000	0.000	0.000	0.000
126	A	127	TRP	0	-0.015	-0.038	9.836	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.859	0.940	10.855	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.803	-0.895	9.310	0.410	0.410	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.038	-0.017	6.726	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.010	0.008	2.283	-3.662	-1.889	1.960	-1.589	-2.144	0.012
131	A	132	LEU	0	-0.017	-0.015	2.716	-1.343	-0.539	0.079	-0.252	-0.631	-0.001
132	A	133	THR	0	-0.016	-0.013	2.847	0.069	1.236	0.599	-0.781	-0.985	0.004
133	A	134	LYS	1	0.903	0.948	4.549	-1.246	-1.185	-0.001	-0.023	-0.037	0.000
134	A	135	PHE	0	0.043	0.019	8.321	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.030	-0.016	11.222	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.067	0.048	14.760	0.011	0.011	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.044	-0.021	18.311	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.043	0.020	19.504	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.020	0.004	23.179	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.900	0.941	26.284	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.927	0.975	27.798	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)