FMO DATABASE

FMODB ID: 3Q8ZL

Calculation Name: 1LQ1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LQ1

Chain ID: C

ChEMBL ID:

UniProt ID: P06534

Base Structure: X-ray

Registration Date: 2023-06-19

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-952725.27606
FMO2-HF: Nuclear repulsion	907743.448654
FMO2-HF: Total energy	-44981.827406
FMO2-MP2: Total energy	-45114.269223

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(C:151:LYS)

Summations of interaction energy for fragment #1(C:151:LYS)

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.
-114.268	-112.673	17.786	-10.359	-9.023	-0.121

Interaction energy analysis for fragmet #1(C:151:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.935 / q_NPA : 0.957

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	C	153	LEU	0	0.095	0.061	2.696	-0.335	2.234	0.204	-0.992	-1.781	0.003
4	C	154	ASP	-1	-0.782	-0.893	4.818	-22.319	-22.187	-0.001	-0.007	-0.124	0.000
5	C	155	ALA	0	0.013	0.023	7.656	2.308	2.308	0.000	0.000	0.000	0.000
6	C	156	SER	0	-0.014	-0.010	5.665	1.790	1.790	0.000	0.000	0.000	0.000
7	C	157	ILE	0	0.017	0.018	7.772	1.670	1.670	0.000	0.000	0.000	0.000
8	C	158	THR	0	-0.060	-0.045	9.993	2.528	2.528	0.000	0.000	0.000	0.000
9	C	159	SER	0	-0.068	-0.038	11.645	1.537	1.537	0.000	0.000	0.000	0.000
10	C	160	ILE	0	0.071	0.046	10.554	1.417	1.417	0.000	0.000	0.000	0.000
11	C	161	ILE	0	-0.034	-0.019	13.932	1.547	1.547	0.000	0.000	0.000	0.000
12	C	162	HIS	0	-0.015	-0.016	15.963	1.049	1.049	0.000	0.000	0.000	0.000
13	C	163	GLU	-1	-0.761	-0.864	14.248	-20.569	-20.569	0.000	0.000	0.000	0.000
14	C	164	ILE	0	-0.008	0.006	17.737	1.008	1.008	0.000	0.000	0.000	0.000
15	C	165	GLY	0	0.045	0.029	19.925	0.849	0.849	0.000	0.000	0.000	0.000
16	C	166	VAL	0	-0.063	-0.030	19.147	0.710	0.710	0.000	0.000	0.000	0.000
17	C	167	PRO	0	-0.039	-0.015	20.516	-0.316	-0.316	0.000	0.000	0.000	0.000
18	C	168	ALA	0	0.060	-0.001	20.373	-0.077	-0.077	0.000	0.000	0.000	0.000
19	C	169	HIS	0	0.022	0.017	21.315	-0.384	-0.384	0.000	0.000	0.000	0.000
20	C	170	ILE	0	-0.034	0.004	23.160	0.403	0.403	0.000	0.000	0.000	0.000
21	C	171	LYS	1	0.987	0.973	22.636	11.135	11.135	0.000	0.000	0.000	0.000
22	C	172	GLY	0	0.052	0.021	21.478	-0.442	-0.442	0.000	0.000	0.000	0.000
23	C	173	TYR	0	-0.001	0.009	16.614	-0.690	-0.690	0.000	0.000	0.000	0.000
24	C	174	LEU	0	-0.008	0.001	17.025	-0.868	-0.868	0.000	0.000	0.000	0.000
25	C	175	TYR	0	-0.047	-0.018	16.613	-0.498	-0.498	0.000	0.000	0.000	0.000
26	C	176	LEU	0	0.039	0.022	16.412	-0.467	-0.467	0.000	0.000	0.000	0.000
27	C	177	ARG	1	0.875	0.947	11.173	18.723	18.723	0.000	0.000	0.000	0.000
28	C	178	GLU	-1	-0.794	-0.889	12.030	-20.483	-20.483	0.000	0.000	0.000	0.000
29	C	179	ALA	0	-0.013	-0.011	13.099	-0.875	-0.875	0.000	0.000	0.000	0.000
30	C	180	ILE	0	0.011	0.003	9.964	-0.497	-0.497	0.000	0.000	0.000	0.000
31	C	181	SER	0	-0.011	-0.010	8.418	-3.210	-3.210	0.000	0.000	0.000	0.000
32	C	182	MET	0	-0.036	-0.013	8.905	-2.205	-2.205	0.000	0.000	0.000	0.000
33	C	183	VAL	0	0.023	0.009	11.083	-0.855	-0.855	0.000	0.000	0.000	0.000
34	C	184	TYR	0	-0.034	-0.003	2.354	-8.237	-7.116	2.132	-1.131	-2.122	-0.017
35	C	185	ASN	0	-0.058	-0.041	5.761	-5.502	-5.502	0.000	0.000	0.000	0.000
36	C	186	ASP	-1	-0.846	-0.923	8.288	-20.359	-20.359	0.000	0.000	0.000	0.000
37	C	187	ILE	0	0.007	-0.003	11.902	1.331	1.331	0.000	0.000	0.000	0.000
38	C	188	GLU	-1	-0.910	-0.946	13.354	-15.050	-15.050	0.000	0.000	0.000	0.000
39	C	189	LEU	0	-0.030	-0.012	14.009	1.480	1.480	0.000	0.000	0.000	0.000
40	C	190	LEU	0	-0.048	-0.031	15.302	0.918	0.918	0.000	0.000	0.000	0.000
41	C	191	GLY	0	-0.008	0.003	18.401	0.850	0.850	0.000	0.000	0.000	0.000
42	C	192	SER	0	0.002	-0.002	20.809	0.683	0.683	0.000	0.000	0.000	0.000
43	C	193	ILE	0	0.056	0.030	19.867	0.390	0.390	0.000	0.000	0.000	0.000
44	C	194	THR	0	-0.036	-0.036	21.696	0.020	0.020	0.000	0.000	0.000	0.000
45	C	195	LYS	1	0.907	0.940	24.352	11.026	11.026	0.000	0.000	0.000	0.000
46	C	196	VAL	0	0.057	0.044	19.330	0.289	0.289	0.000	0.000	0.000	0.000
47	C	197	LEU	0	0.018	0.039	15.824	0.137	0.137	0.000	0.000	0.000	0.000
48	C	198	TYR	0	0.048	-0.002	19.464	-0.042	-0.042	0.000	0.000	0.000	0.000
49	C	199	PRO	0	-0.002	-0.012	22.080	0.227	0.227	0.000	0.000	0.000	0.000
50	C	200	ASP	-1	-0.772	-0.868	18.696	-13.874	-13.874	0.000	0.000	0.000	0.000
51	C	201	ILE	0	-0.020	0.001	16.852	0.110	0.110	0.000	0.000	0.000	0.000
52	C	202	ALA	0	-0.056	-0.042	19.813	0.308	0.308	0.000	0.000	0.000	0.000
53	C	203	LYS	1	0.854	0.913	21.600	13.519	13.519	0.000	0.000	0.000	0.000
54	C	204	LYS	1	0.827	0.910	13.496	18.572	18.572	0.000	0.000	0.000	0.000
55	C	205	PHE	0	-0.026	-0.019	16.932	0.001	0.001	0.000	0.000	0.000	0.000
56	C	206	ASN	0	-0.033	-0.002	22.275	0.594	0.594	0.000	0.000	0.000	0.000
57	C	207	THR	0	-0.040	0.001	24.380	0.635	0.635	0.000	0.000	0.000	0.000
58	C	208	THR	0	0.057	0.020	27.131	-0.053	-0.053	0.000	0.000	0.000	0.000
59	C	209	ALA	0	0.088	0.031	25.363	-0.152	-0.152	0.000	0.000	0.000	0.000
60	C	210	SER	0	-0.008	0.009	26.220	-0.150	-0.150	0.000	0.000	0.000	0.000
61	C	211	ARG	1	0.935	0.940	28.046	9.955	9.955	0.000	0.000	0.000	0.000
62	C	212	VAL	0	0.006	0.011	21.540	-0.099	-0.099	0.000	0.000	0.000	0.000
63	C	213	GLU	-1	-0.734	-0.823	23.759	-11.484	-11.484	0.000	0.000	0.000	0.000
64	C	214	ARG	1	0.931	0.965	25.125	9.744	9.744	0.000	0.000	0.000	0.000
65	C	215	ALA	0	-0.033	-0.025	24.693	0.112	0.112	0.000	0.000	0.000	0.000
66	C	216	ILE	0	0.021	0.009	19.746	-0.147	-0.147	0.000	0.000	0.000	0.000
67	C	217	ARG	1	0.832	0.875	22.663	10.532	10.532	0.000	0.000	0.000	0.000
68	C	218	HIS	0	0.016	0.017	25.500	0.281	0.281	0.000	0.000	0.000	0.000
69	C	219	ALA	0	-0.001	-0.008	21.826	0.173	0.173	0.000	0.000	0.000	0.000
70	C	220	ILE	0	0.030	0.021	21.051	-0.074	-0.074	0.000	0.000	0.000	0.000
71	C	221	GLU	-1	-0.867	-0.918	23.746	-10.323	-10.323	0.000	0.000	0.000	0.000
72	C	222	VAL	0	-0.069	-0.031	25.472	0.267	0.267	0.000	0.000	0.000	0.000
73	C	223	ALA	0	0.009	0.005	22.472	0.140	0.140	0.000	0.000	0.000	0.000
74	C	224	TRP	0	0.023	-0.008	23.973	-0.180	-0.180	0.000	0.000	0.000	0.000
75	C	225	SER	0	-0.045	-0.024	26.975	0.406	0.406	0.000	0.000	0.000	0.000
76	C	226	ARG	1	0.877	0.935	27.827	10.915	10.915	0.000	0.000	0.000	0.000
77	C	227	GLY	0	0.044	0.039	24.610	-0.058	-0.058	0.000	0.000	0.000	0.000
78	C	228	ASN	0	-0.068	-0.038	21.968	0.982	0.982	0.000	0.000	0.000	0.000
79	C	229	ILE	0	0.026	0.000	23.910	-0.486	-0.486	0.000	0.000	0.000	0.000
80	C	230	ASP	-1	-0.836	-0.913	22.929	-14.159	-14.159	0.000	0.000	0.000	0.000
81	C	231	SER	0	0.019	0.025	19.593	-0.339	-0.339	0.000	0.000	0.000	0.000
82	C	232	ILE	0	-0.048	-0.016	20.141	-0.872	-0.872	0.000	0.000	0.000	0.000
83	C	233	SER	0	-0.046	-0.038	21.738	-0.320	-0.320	0.000	0.000	0.000	0.000
84	C	234	SER	0	-0.070	-0.032	18.433	-0.439	-0.439	0.000	0.000	0.000	0.000
85	C	235	LEU	0	-0.024	-0.020	14.880	-1.328	-1.328	0.000	0.000	0.000	0.000
86	C	236	PHE	0	-0.052	-0.023	18.536	0.096	0.096	0.000	0.000	0.000	0.000
87	C	237	GLY	0	0.038	0.019	22.133	0.232	0.232	0.000	0.000	0.000	0.000
88	C	238	TYR	0	0.009	-0.003	25.689	0.451	0.451	0.000	0.000	0.000	0.000
89	C	239	THR	0	0.012	-0.018	27.366	0.289	0.289	0.000	0.000	0.000	0.000
90	C	240	VAL	0	-0.053	-0.016	28.878	0.346	0.346	0.000	0.000	0.000	0.000
91	C	241	SER	0	0.032	0.040	31.244	0.218	0.218	0.000	0.000	0.000	0.000
92	C	242	MET	0	-0.019	-0.020	33.339	-0.151	-0.151	0.000	0.000	0.000	0.000
93	C	243	THR	0	-0.044	-0.005	32.297	-0.083	-0.083	0.000	0.000	0.000	0.000
94	C	244	LYS	1	0.848	0.924	24.497	12.590	12.590	0.000	0.000	0.000	0.000
95	C	245	ALA	0	0.087	0.027	29.978	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	246	LYS	1	0.832	0.913	26.412	10.672	10.672	0.000	0.000	0.000	0.000
97	C	247	PRO	0	-0.052	-0.009	22.344	0.121	0.121	0.000	0.000	0.000	0.000
98	C	248	THR	0	-0.005	-0.031	24.099	0.024	0.024	0.000	0.000	0.000	0.000
99	C	249	ASN	0	-0.026	-0.043	21.916	-0.381	-0.381	0.000	0.000	0.000	0.000
100	C	250	SER	0	0.033	0.011	19.782	-0.683	-0.683	0.000	0.000	0.000	0.000
101	C	251	GLU	-1	-0.741	-0.824	18.793	-13.733	-13.733	0.000	0.000	0.000	0.000
102	C	252	PHE	0	-0.008	-0.009	17.415	-0.854	-0.854	0.000	0.000	0.000	0.000
103	C	253	ILE	0	0.000	-0.017	14.846	-0.835	-0.835	0.000	0.000	0.000	0.000
104	C	254	ALA	0	0.014	0.018	14.131	-1.526	-1.526	0.000	0.000	0.000	0.000
105	C	255	MET	0	0.041	0.021	13.653	-1.533	-1.533	0.000	0.000	0.000	0.000
106	C	256	VAL	0	-0.005	-0.007	12.138	-1.218	-1.218	0.000	0.000	0.000	0.000
107	C	257	ALA	0	0.016	0.009	9.859	-2.186	-2.186	0.000	0.000	0.000	0.000
108	C	258	ASP	-1	-0.817	-0.922	8.955	-28.415	-28.415	0.000	0.000	0.000	0.000
109	C	259	LYS	1	0.827	0.922	10.257	21.011	21.011	0.000	0.000	0.000	0.000
110	C	260	LEU	0	-0.023	-0.016	6.187	-1.270	-1.270	0.000	0.000	0.000	0.000
111	C	261	ARG	1	0.752	0.853	5.677	20.690	20.690	0.000	0.000	0.000	0.000
112	C	262	LEU	0	-0.021	0.004	6.281	-3.403	-3.403	0.000	0.000	0.000	0.000
113	C	263	GLU	-1	-0.872	-0.925	1.681	-126.085	-128.312	15.451	-8.229	-4.996	-0.107
114	C	264	HIS	0	-0.020	-0.003	6.529	1.679	1.679	0.000	0.000	0.000	0.000
115	C	265	LYS	1	0.918	0.972	6.985	35.662	35.662	0.000	0.000	0.000	0.000
116	C	266	ALA	0	-0.046	-0.021	12.228	1.559	1.559	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:151:LYS)