FMO DATABASE

FMODB ID: JLQN9

Calculation Name: 1Y14-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y14

Chain ID: C

ChEMBL ID:

UniProt ID: P20433

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	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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1155266.624274
FMO2-HF: Nuclear repulsion	1101481.21452
FMO2-HF: Total energy	-53785.409754
FMO2-MP2: Total energy	-53944.491218

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:46:GLU)

Summations of interaction energy for fragment #1(C:46:GLU)

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.
-9.687	-6.102	0.601	-1.548	-2.636	0.004

Interaction energy analysis for fragmet #1(C:46:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.926 / q_NPA : -0.971

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	48	ILE	0	0.012	0.012	2.732	0.571	4.039	0.601	-1.524	-2.544	0.004
4	C	49	ALA	0	-0.039	-0.010	4.345	-4.801	-4.684	0.000	-0.024	-0.092	0.000
5	C	50	LEU	0	-0.006	-0.004	7.909	0.915	0.915	0.000	0.000	0.000	0.000
6	C	51	ASN	0	0.044	0.038	10.623	-2.181	-2.181	0.000	0.000	0.000	0.000
7	C	52	LEU	0	0.020	-0.021	14.016	0.033	0.033	0.000	0.000	0.000	0.000
8	C	53	SER	0	0.037	0.015	17.024	-0.681	-0.681	0.000	0.000	0.000	0.000
9	C	54	GLU	-1	-0.833	-0.917	10.850	26.569	26.569	0.000	0.000	0.000	0.000
10	C	55	ALA	0	0.004	0.017	14.077	0.018	0.018	0.000	0.000	0.000	0.000
11	C	56	ARG	1	0.853	0.938	14.891	-14.245	-14.245	0.000	0.000	0.000	0.000
12	C	57	LEU	0	-0.049	-0.016	16.414	-0.749	-0.749	0.000	0.000	0.000	0.000
13	C	58	VAL	0	0.065	0.029	12.100	-0.515	-0.515	0.000	0.000	0.000	0.000
14	C	59	ILE	0	-0.008	-0.005	15.265	-0.538	-0.538	0.000	0.000	0.000	0.000
15	C	60	LYS	1	0.899	0.950	17.684	-13.579	-13.579	0.000	0.000	0.000	0.000
16	C	61	GLU	-1	-0.924	-0.965	15.206	18.376	18.376	0.000	0.000	0.000	0.000
17	C	62	ALA	0	0.055	0.035	16.336	-0.531	-0.531	0.000	0.000	0.000	0.000
18	C	63	LEU	0	-0.031	-0.025	18.266	-0.723	-0.723	0.000	0.000	0.000	0.000
19	C	64	VAL	0	-0.027	-0.013	21.786	-0.849	-0.849	0.000	0.000	0.000	0.000
20	C	65	GLU	-1	-0.924	-0.973	18.058	16.013	16.013	0.000	0.000	0.000	0.000
21	C	66	ARG	1	0.943	0.986	19.321	-14.432	-14.432	0.000	0.000	0.000	0.000
22	C	67	ARG	1	0.946	0.976	23.054	-11.405	-11.405	0.000	0.000	0.000	0.000
23	C	68	ARG	1	0.929	0.959	22.043	-13.664	-13.664	0.000	0.000	0.000	0.000
24	C	69	ALA	0	-0.018	-0.007	23.758	-0.414	-0.414	0.000	0.000	0.000	0.000
25	C	70	PHE	0	0.025	0.005	25.485	-0.365	-0.365	0.000	0.000	0.000	0.000
26	C	71	LYS	1	0.930	0.967	28.423	-9.952	-9.952	0.000	0.000	0.000	0.000
27	C	72	ARG	1	0.917	0.945	24.165	-12.472	-12.472	0.000	0.000	0.000	0.000
28	C	73	SER	0	0.024	0.026	28.489	-0.190	-0.190	0.000	0.000	0.000	0.000
29	C	74	GLN	0	-0.095	-0.033	31.248	-0.195	-0.195	0.000	0.000	0.000	0.000
30	C	75	LYS	1	0.983	0.991	34.012	-8.673	-8.673	0.000	0.000	0.000	0.000
31	C	76	LYS	1	0.904	0.954	33.489	-9.167	-9.167	0.000	0.000	0.000	0.000
32	C	77	HIS	0	0.053	0.042	39.230	-0.084	-0.084	0.000	0.000	0.000	0.000
33	C	118	THR	0	0.035	-0.005	31.921	-0.006	-0.006	0.000	0.000	0.000	0.000
34	C	119	ARG	1	0.893	0.958	26.414	-10.909	-10.909	0.000	0.000	0.000	0.000
35	C	120	GLU	-1	-0.824	-0.919	30.747	9.539	9.539	0.000	0.000	0.000	0.000
36	C	121	LYS	1	0.973	0.998	31.506	-9.547	-9.547	0.000	0.000	0.000	0.000
37	C	122	GLU	-1	-0.900	-0.963	25.835	12.243	12.243	0.000	0.000	0.000	0.000
38	C	123	LEU	0	0.048	0.018	28.647	0.223	0.223	0.000	0.000	0.000	0.000
39	C	124	GLU	-1	-0.894	-0.928	30.494	8.558	8.558	0.000	0.000	0.000	0.000
40	C	125	SER	0	-0.075	-0.055	29.394	0.003	0.003	0.000	0.000	0.000	0.000
41	C	126	ILE	0	-0.030	-0.015	25.691	0.161	0.161	0.000	0.000	0.000	0.000
42	C	127	ASP	-1	-0.860	-0.914	28.090	9.992	9.992	0.000	0.000	0.000	0.000
43	C	128	VAL	0	0.004	0.015	30.766	0.007	0.007	0.000	0.000	0.000	0.000
44	C	129	LEU	0	-0.106	-0.065	24.159	0.010	0.010	0.000	0.000	0.000	0.000
45	C	130	LEU	0	-0.017	-0.005	24.420	0.219	0.219	0.000	0.000	0.000	0.000
46	C	131	GLU	-1	-0.934	-0.953	27.653	9.110	9.110	0.000	0.000	0.000	0.000
47	C	132	GLN	0	-0.047	-0.024	29.820	0.154	0.154	0.000	0.000	0.000	0.000
48	C	133	THR	0	-0.083	-0.055	24.666	0.210	0.210	0.000	0.000	0.000	0.000
49	C	134	THR	0	-0.011	-0.012	24.827	0.573	0.573	0.000	0.000	0.000	0.000
50	C	135	GLY	0	0.037	0.032	25.892	-0.370	-0.370	0.000	0.000	0.000	0.000
51	C	136	GLY	0	0.019	0.018	27.799	-0.218	-0.218	0.000	0.000	0.000	0.000
52	C	137	ASN	0	-0.002	-0.023	28.134	0.139	0.139	0.000	0.000	0.000	0.000
53	C	138	ASN	0	0.033	0.029	21.761	0.027	0.027	0.000	0.000	0.000	0.000
54	C	139	LYS	1	1.014	0.988	26.069	-10.346	-10.346	0.000	0.000	0.000	0.000
55	C	140	ASP	-1	-0.866	-0.916	22.017	12.044	12.044	0.000	0.000	0.000	0.000
56	C	141	LEU	0	-0.003	-0.002	20.193	0.283	0.283	0.000	0.000	0.000	0.000
57	C	142	LYS	1	0.900	0.940	22.851	-9.940	-9.940	0.000	0.000	0.000	0.000
58	C	143	ASN	0	0.025	-0.001	25.455	-0.235	-0.235	0.000	0.000	0.000	0.000
59	C	144	THR	0	-0.016	-0.008	19.117	0.164	0.164	0.000	0.000	0.000	0.000
60	C	145	MET	0	-0.010	-0.002	22.310	0.371	0.371	0.000	0.000	0.000	0.000
61	C	146	GLN	0	0.031	0.027	23.460	-0.046	-0.046	0.000	0.000	0.000	0.000
62	C	147	TYR	0	0.007	0.020	20.230	-0.300	-0.300	0.000	0.000	0.000	0.000
63	C	148	LEU	0	0.024	0.003	18.238	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	149	THR	0	-0.076	-0.028	22.032	0.172	0.172	0.000	0.000	0.000	0.000
65	C	150	ASN	0	-0.036	-0.035	24.997	-0.253	-0.253	0.000	0.000	0.000	0.000
66	C	151	PHE	0	-0.015	-0.002	22.969	-0.304	-0.304	0.000	0.000	0.000	0.000
67	C	152	SER	0	-0.086	-0.050	20.846	0.706	0.706	0.000	0.000	0.000	0.000
68	C	153	ARG	1	0.874	0.940	21.456	-13.654	-13.654	0.000	0.000	0.000	0.000
69	C	154	PHE	0	0.017	0.008	19.016	-0.290	-0.290	0.000	0.000	0.000	0.000
70	C	155	ARG	1	0.867	0.925	20.735	-11.571	-11.571	0.000	0.000	0.000	0.000
71	C	156	ASP	-1	-0.816	-0.852	21.919	13.660	13.660	0.000	0.000	0.000	0.000
72	C	157	GLN	0	0.053	0.004	14.299	0.277	0.277	0.000	0.000	0.000	0.000
73	C	158	GLU	-1	-0.905	-0.951	17.713	15.364	15.364	0.000	0.000	0.000	0.000
74	C	159	THR	0	-0.017	-0.047	19.050	0.572	0.572	0.000	0.000	0.000	0.000
75	C	160	VAL	0	-0.027	-0.010	14.701	0.544	0.544	0.000	0.000	0.000	0.000
76	C	161	GLY	0	-0.030	-0.016	14.514	1.293	1.293	0.000	0.000	0.000	0.000
77	C	162	ALA	0	0.002	-0.002	15.177	0.982	0.982	0.000	0.000	0.000	0.000
78	C	163	VAL	0	0.016	0.010	15.777	0.362	0.362	0.000	0.000	0.000	0.000
79	C	164	ILE	0	-0.021	-0.013	10.183	0.850	0.850	0.000	0.000	0.000	0.000
80	C	165	GLN	0	-0.056	-0.025	12.672	0.641	0.641	0.000	0.000	0.000	0.000
81	C	166	LEU	0	0.020	0.013	14.209	0.424	0.424	0.000	0.000	0.000	0.000
82	C	167	LEU	0	0.056	0.029	13.799	0.051	0.051	0.000	0.000	0.000	0.000
83	C	168	LYS	1	0.961	0.996	6.125	-42.679	-42.679	0.000	0.000	0.000	0.000
84	C	169	SER	0	-0.134	-0.053	11.635	0.153	0.153	0.000	0.000	0.000	0.000
85	C	170	THR	0	0.021	-0.011	13.926	-1.101	-1.101	0.000	0.000	0.000	0.000
86	C	171	GLY	0	-0.041	-0.017	11.750	-0.836	-0.836	0.000	0.000	0.000	0.000
87	C	172	LEU	0	-0.027	-0.001	12.365	0.331	0.331	0.000	0.000	0.000	0.000
88	C	173	HIS	0	0.006	0.025	8.985	2.949	2.949	0.000	0.000	0.000	0.000
89	C	174	PRO	0	0.072	0.025	5.886	-2.131	-2.131	0.000	0.000	0.000	0.000
90	C	175	PHE	0	0.020	-0.024	8.342	-1.359	-1.359	0.000	0.000	0.000	0.000
91	C	176	GLU	-1	-0.751	-0.820	11.183	18.442	18.442	0.000	0.000	0.000	0.000
92	C	177	VAL	0	-0.004	0.011	10.635	-1.207	-1.207	0.000	0.000	0.000	0.000
93	C	178	ALA	0	0.019	0.000	10.797	-1.241	-1.241	0.000	0.000	0.000	0.000
94	C	179	GLN	0	-0.026	-0.032	12.637	-2.114	-2.114	0.000	0.000	0.000	0.000
95	C	180	LEU	0	0.046	0.034	15.787	-0.995	-0.995	0.000	0.000	0.000	0.000
96	C	181	GLY	0	-0.012	0.000	15.637	-0.664	-0.664	0.000	0.000	0.000	0.000
97	C	182	SER	0	-0.117	-0.080	15.965	-0.333	-0.333	0.000	0.000	0.000	0.000
98	C	183	LEU	0	-0.033	-0.018	18.511	-0.712	-0.712	0.000	0.000	0.000	0.000
99	C	184	ALA	0	-0.017	0.007	21.273	0.265	0.265	0.000	0.000	0.000	0.000
100	C	185	CYS	0	-0.053	-0.029	23.197	-0.145	-0.145	0.000	0.000	0.000	0.000
101	C	186	ASP	-1	-0.878	-0.935	25.453	10.658	10.658	0.000	0.000	0.000	0.000
102	C	187	THR	0	-0.048	-0.025	28.157	-0.166	-0.166	0.000	0.000	0.000	0.000
103	C	188	ALA	0	0.011	-0.017	25.852	0.408	0.408	0.000	0.000	0.000	0.000
104	C	189	ASP	-1	-0.913	-0.954	26.065	10.679	10.679	0.000	0.000	0.000	0.000
105	C	190	GLU	-1	-0.837	-0.881	26.307	11.324	11.324	0.000	0.000	0.000	0.000
106	C	191	ALA	0	0.034	0.003	22.204	0.296	0.296	0.000	0.000	0.000	0.000
107	C	192	LYS	1	0.788	0.890	22.574	-12.108	-12.108	0.000	0.000	0.000	0.000
108	C	193	THR	0	-0.053	-0.044	24.060	0.061	0.061	0.000	0.000	0.000	0.000
109	C	194	LEU	0	-0.064	-0.039	23.190	0.049	0.049	0.000	0.000	0.000	0.000
110	C	195	ILE	0	-0.054	-0.012	17.584	0.623	0.623	0.000	0.000	0.000	0.000
111	C	196	PRO	0	0.070	0.034	20.623	0.309	0.309	0.000	0.000	0.000	0.000
112	C	197	SER	0	-0.132	-0.119	16.558	-0.292	-0.292	0.000	0.000	0.000	0.000
113	C	198	LEU	0	0.027	-0.002	17.415	0.474	0.474	0.000	0.000	0.000	0.000
114	C	199	ASN	0	-0.011	-0.006	19.884	-0.505	-0.505	0.000	0.000	0.000	0.000
115	C	200	ASN	0	-0.069	-0.043	20.886	-0.884	-0.884	0.000	0.000	0.000	0.000
116	C	201	LYS	1	0.841	0.936	14.134	-19.317	-19.317	0.000	0.000	0.000	0.000
117	C	202	ILE	0	0.029	0.029	19.267	0.447	0.447	0.000	0.000	0.000	0.000
118	C	203	SER	0	0.010	0.011	21.270	-0.381	-0.381	0.000	0.000	0.000	0.000
119	C	204	ASP	-1	-0.782	-0.913	24.435	11.742	11.742	0.000	0.000	0.000	0.000
120	C	205	ASP	-1	-0.903	-0.954	26.615	10.707	10.707	0.000	0.000	0.000	0.000
121	C	206	GLU	-1	-0.953	-0.966	21.399	14.126	14.126	0.000	0.000	0.000	0.000
122	C	207	LEU	0	-0.001	-0.007	20.895	0.388	0.388	0.000	0.000	0.000	0.000
123	C	208	GLU	-1	-0.834	-0.920	23.215	11.146	11.146	0.000	0.000	0.000	0.000
124	C	209	ARG	1	0.866	0.949	23.355	-13.295	-13.295	0.000	0.000	0.000	0.000
125	C	210	ILE	0	0.009	-0.008	18.513	0.189	0.189	0.000	0.000	0.000	0.000
126	C	211	LEU	0	0.008	0.003	22.321	0.283	0.283	0.000	0.000	0.000	0.000
127	C	212	LYS	1	0.939	0.972	24.225	-10.672	-10.672	0.000	0.000	0.000	0.000
128	C	213	GLU	-1	-0.925	-0.963	22.494	12.575	12.575	0.000	0.000	0.000	0.000
129	C	214	LEU	0	-0.019	-0.012	18.636	0.152	0.152	0.000	0.000	0.000	0.000
130	C	215	SER	0	-0.019	-0.023	22.619	-0.157	-0.157	0.000	0.000	0.000	0.000
131	C	216	ASN	0	-0.030	-0.020	26.086	-0.551	-0.551	0.000	0.000	0.000	0.000
132	C	217	LEU	0	-0.053	-0.017	20.444	-0.095	-0.095	0.000	0.000	0.000	0.000
133	C	218	GLU	-1	-0.869	-0.912	24.293	12.092	12.092	0.000	0.000	0.000	0.000
134	C	219	THR	0	-0.033	-0.020	24.911	-0.266	-0.266	0.000	0.000	0.000	0.000
135	C	220	LEU	0	0.054	0.027	26.718	-0.212	-0.212	0.000	0.000	0.000	0.000
136	C	221	TYR	0	-0.003	-0.009	28.495	-0.160	-0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:46:GLU)