FMO DATABASE

FMODB ID: 39JLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1155600.949217
FMO2-HF: Nuclear repulsion	1101814.394824
FMO2-HF: Total energy	-53786.554393
FMO2-MP2: Total energy	-53945.526529

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.
-16.537	-12.243	0.954	-2.151	-3.097	0.01

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 : -0.923 / q_NPA : -0.963

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	-0.001	0.005	2.380	0.540	4.737	0.955	-2.130	-3.022	0.010
4	C	49	ALA	0	-0.030	-0.005	4.517	-5.558	-5.461	-0.001	-0.021	-0.075	0.000
5	C	50	LEU	0	-0.022	-0.010	8.169	1.055	1.055	0.000	0.000	0.000	0.000
6	C	51	ASN	0	0.037	0.010	10.820	-2.744	-2.744	0.000	0.000	0.000	0.000
7	C	52	LEU	0	0.013	-0.015	14.268	0.063	0.063	0.000	0.000	0.000	0.000
8	C	53	SER	0	0.051	0.015	17.207	-0.692	-0.692	0.000	0.000	0.000	0.000
9	C	54	GLU	-1	-0.820	-0.895	10.476	26.996	26.996	0.000	0.000	0.000	0.000
10	C	55	ALA	0	-0.006	0.008	14.093	-0.028	-0.028	0.000	0.000	0.000	0.000
11	C	56	ARG	1	0.819	0.894	14.932	-14.502	-14.502	0.000	0.000	0.000	0.000
12	C	57	LEU	0	-0.044	-0.016	16.117	-0.755	-0.755	0.000	0.000	0.000	0.000
13	C	58	VAL	0	0.056	0.024	11.821	-0.535	-0.535	0.000	0.000	0.000	0.000
14	C	59	ILE	0	-0.009	-0.008	15.108	-0.610	-0.610	0.000	0.000	0.000	0.000
15	C	60	LYS	1	0.893	0.936	17.554	-13.576	-13.576	0.000	0.000	0.000	0.000
16	C	61	GLU	-1	-0.930	-0.962	15.289	18.192	18.192	0.000	0.000	0.000	0.000
17	C	62	ALA	0	0.025	0.016	16.380	-0.521	-0.521	0.000	0.000	0.000	0.000
18	C	63	LEU	0	-0.029	-0.024	18.389	-0.714	-0.714	0.000	0.000	0.000	0.000
19	C	64	VAL	0	-0.024	-0.014	21.860	-0.843	-0.843	0.000	0.000	0.000	0.000
20	C	65	GLU	-1	-0.815	-0.897	19.014	13.843	13.843	0.000	0.000	0.000	0.000
21	C	66	ARG	1	0.904	0.962	19.682	-14.225	-14.225	0.000	0.000	0.000	0.000
22	C	67	ARG	1	0.926	0.967	23.317	-11.388	-11.388	0.000	0.000	0.000	0.000
23	C	68	ARG	1	0.852	0.906	22.266	-13.706	-13.706	0.000	0.000	0.000	0.000
24	C	69	ALA	0	-0.017	-0.006	23.910	-0.421	-0.421	0.000	0.000	0.000	0.000
25	C	70	PHE	0	0.028	0.008	25.178	-0.371	-0.371	0.000	0.000	0.000	0.000
26	C	71	LYS	1	0.907	0.953	28.497	-9.765	-9.765	0.000	0.000	0.000	0.000
27	C	72	ARG	1	0.984	0.990	23.905	-12.585	-12.585	0.000	0.000	0.000	0.000
28	C	73	SER	0	0.010	0.013	28.496	-0.207	-0.207	0.000	0.000	0.000	0.000
29	C	74	GLN	0	-0.045	-0.002	31.209	-0.124	-0.124	0.000	0.000	0.000	0.000
30	C	75	LYS	1	1.004	1.003	33.980	-8.445	-8.445	0.000	0.000	0.000	0.000
31	C	76	LYS	1	0.813	0.886	33.867	-9.118	-9.118	0.000	0.000	0.000	0.000
32	C	77	HIS	0	0.060	0.047	39.356	-0.080	-0.080	0.000	0.000	0.000	0.000
33	C	118	THR	0	0.020	-0.013	31.623	-0.035	-0.035	0.000	0.000	0.000	0.000
34	C	119	ARG	1	0.842	0.917	26.877	-11.020	-11.020	0.000	0.000	0.000	0.000
35	C	120	GLU	-1	-0.788	-0.895	30.690	9.585	9.585	0.000	0.000	0.000	0.000
36	C	121	LYS	1	1.000	1.008	31.692	-9.382	-9.382	0.000	0.000	0.000	0.000
37	C	122	GLU	-1	-0.774	-0.838	25.663	12.627	12.627	0.000	0.000	0.000	0.000
38	C	123	LEU	0	0.041	0.016	28.640	0.221	0.221	0.000	0.000	0.000	0.000
39	C	124	GLU	-1	-0.905	-0.931	30.481	8.699	8.699	0.000	0.000	0.000	0.000
40	C	125	SER	0	-0.088	-0.083	29.231	-0.023	-0.023	0.000	0.000	0.000	0.000
41	C	126	ILE	0	-0.049	-0.021	25.477	0.194	0.194	0.000	0.000	0.000	0.000
42	C	127	ASP	-1	-0.853	-0.914	27.998	10.129	10.129	0.000	0.000	0.000	0.000
43	C	128	VAL	0	0.006	0.012	30.653	-0.014	-0.014	0.000	0.000	0.000	0.000
44	C	129	LEU	0	-0.076	-0.049	23.934	0.006	0.006	0.000	0.000	0.000	0.000
45	C	130	LEU	0	-0.006	-0.001	24.016	0.197	0.197	0.000	0.000	0.000	0.000
46	C	131	GLU	-1	-0.952	-0.960	27.528	9.089	9.089	0.000	0.000	0.000	0.000
47	C	132	GLN	0	-0.034	-0.013	29.766	0.169	0.169	0.000	0.000	0.000	0.000
48	C	133	THR	0	-0.067	-0.048	24.796	0.195	0.195	0.000	0.000	0.000	0.000
49	C	134	THR	0	-0.038	-0.023	24.688	0.587	0.587	0.000	0.000	0.000	0.000
50	C	135	GLY	0	0.052	0.041	26.102	-0.367	-0.367	0.000	0.000	0.000	0.000
51	C	136	GLY	0	0.011	0.013	27.997	-0.219	-0.219	0.000	0.000	0.000	0.000
52	C	137	ASN	0	-0.024	-0.033	28.316	0.127	0.127	0.000	0.000	0.000	0.000
53	C	138	ASN	0	0.029	0.020	21.925	0.028	0.028	0.000	0.000	0.000	0.000
54	C	139	LYS	1	0.918	0.929	25.941	-10.869	-10.869	0.000	0.000	0.000	0.000
55	C	140	ASP	-1	-0.811	-0.873	22.336	11.851	11.851	0.000	0.000	0.000	0.000
56	C	141	LEU	0	0.024	0.020	20.024	0.294	0.294	0.000	0.000	0.000	0.000
57	C	142	LYS	1	0.947	0.970	22.822	-9.919	-9.919	0.000	0.000	0.000	0.000
58	C	143	ASN	0	0.016	-0.003	25.419	-0.221	-0.221	0.000	0.000	0.000	0.000
59	C	144	THR	0	-0.010	-0.012	19.040	0.182	0.182	0.000	0.000	0.000	0.000
60	C	145	MET	0	-0.009	-0.007	22.051	0.388	0.388	0.000	0.000	0.000	0.000
61	C	146	GLN	0	0.027	0.027	23.447	0.016	0.016	0.000	0.000	0.000	0.000
62	C	147	TYR	0	0.025	0.021	20.163	-0.305	-0.305	0.000	0.000	0.000	0.000
63	C	148	LEU	0	0.022	0.001	18.279	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	149	THR	0	-0.082	-0.025	22.123	0.160	0.160	0.000	0.000	0.000	0.000
65	C	150	ASN	0	-0.006	-0.021	25.077	-0.263	-0.263	0.000	0.000	0.000	0.000
66	C	151	PHE	0	-0.002	0.000	23.247	-0.303	-0.303	0.000	0.000	0.000	0.000
67	C	152	SER	0	-0.066	-0.034	21.030	0.726	0.726	0.000	0.000	0.000	0.000
68	C	153	ARG	1	0.835	0.902	21.414	-13.906	-13.906	0.000	0.000	0.000	0.000
69	C	154	PHE	0	0.016	0.011	18.720	-0.288	-0.288	0.000	0.000	0.000	0.000
70	C	155	ARG	1	0.798	0.875	20.357	-11.728	-11.728	0.000	0.000	0.000	0.000
71	C	156	ASP	-1	-0.815	-0.857	21.624	13.743	13.743	0.000	0.000	0.000	0.000
72	C	157	GLN	0	0.029	-0.008	14.339	0.707	0.707	0.000	0.000	0.000	0.000
73	C	158	GLU	-1	-0.894	-0.943	17.429	15.852	15.852	0.000	0.000	0.000	0.000
74	C	159	THR	0	-0.013	-0.030	18.728	0.574	0.574	0.000	0.000	0.000	0.000
75	C	160	VAL	0	-0.028	-0.013	14.407	0.631	0.631	0.000	0.000	0.000	0.000
76	C	161	GLY	0	-0.023	-0.013	14.186	1.360	1.360	0.000	0.000	0.000	0.000
77	C	162	ALA	0	0.001	-0.002	14.815	1.026	1.026	0.000	0.000	0.000	0.000
78	C	163	VAL	0	0.017	0.009	15.433	0.388	0.388	0.000	0.000	0.000	0.000
79	C	164	ILE	0	-0.023	-0.010	9.770	0.956	0.956	0.000	0.000	0.000	0.000
80	C	165	GLN	0	-0.049	-0.023	12.209	0.904	0.904	0.000	0.000	0.000	0.000
81	C	166	LEU	0	0.015	0.010	13.804	0.428	0.428	0.000	0.000	0.000	0.000
82	C	167	LEU	0	0.051	0.028	13.375	0.029	0.029	0.000	0.000	0.000	0.000
83	C	168	LYS	1	0.962	0.999	5.434	-47.779	-47.779	0.000	0.000	0.000	0.000
84	C	169	SER	0	-0.128	-0.047	11.401	0.128	0.128	0.000	0.000	0.000	0.000
85	C	170	THR	0	0.018	-0.022	13.661	-1.204	-1.204	0.000	0.000	0.000	0.000
86	C	171	GLY	0	-0.044	-0.016	11.481	-0.890	-0.890	0.000	0.000	0.000	0.000
87	C	172	LEU	0	-0.022	0.002	12.048	0.325	0.325	0.000	0.000	0.000	0.000
88	C	173	HIS	0	0.020	0.018	8.663	2.854	2.854	0.000	0.000	0.000	0.000
89	C	174	PRO	0	0.062	0.018	5.911	-2.303	-2.303	0.000	0.000	0.000	0.000
90	C	175	PHE	0	0.012	-0.014	8.724	-1.537	-1.537	0.000	0.000	0.000	0.000
91	C	176	GLU	-1	-0.720	-0.816	11.618	18.985	18.985	0.000	0.000	0.000	0.000
92	C	177	VAL	0	0.002	0.010	10.566	-1.237	-1.237	0.000	0.000	0.000	0.000
93	C	178	ALA	0	0.015	0.000	11.100	-1.335	-1.335	0.000	0.000	0.000	0.000
94	C	179	GLN	0	-0.027	-0.031	13.010	-2.245	-2.245	0.000	0.000	0.000	0.000
95	C	180	LEU	0	0.042	0.034	16.209	-1.034	-1.034	0.000	0.000	0.000	0.000
96	C	181	GLY	0	0.000	0.004	15.960	-0.714	-0.714	0.000	0.000	0.000	0.000
97	C	182	SER	0	-0.119	-0.076	16.263	-0.379	-0.379	0.000	0.000	0.000	0.000
98	C	183	LEU	0	-0.047	-0.026	18.827	-0.762	-0.762	0.000	0.000	0.000	0.000
99	C	184	ALA	0	-0.034	-0.002	21.632	0.259	0.259	0.000	0.000	0.000	0.000
100	C	185	CYS	0	-0.057	-0.039	24.059	-0.010	-0.010	0.000	0.000	0.000	0.000
101	C	186	ASP	-1	-0.892	-0.946	25.803	10.773	10.773	0.000	0.000	0.000	0.000
102	C	187	THR	0	-0.053	-0.028	28.262	-0.171	-0.171	0.000	0.000	0.000	0.000
103	C	188	ALA	0	0.007	-0.014	25.580	0.394	0.394	0.000	0.000	0.000	0.000
104	C	189	ASP	-1	-0.926	-0.956	25.924	10.824	10.824	0.000	0.000	0.000	0.000
105	C	190	GLU	-1	-0.778	-0.866	27.219	11.777	11.777	0.000	0.000	0.000	0.000
106	C	191	ALA	0	0.049	0.010	22.293	0.304	0.304	0.000	0.000	0.000	0.000
107	C	192	LYS	1	0.756	0.862	22.823	-12.417	-12.417	0.000	0.000	0.000	0.000
108	C	193	THR	0	-0.052	-0.023	24.082	0.069	0.069	0.000	0.000	0.000	0.000
109	C	194	LEU	0	-0.062	-0.039	23.498	0.033	0.033	0.000	0.000	0.000	0.000
110	C	195	ILE	0	-0.047	-0.012	17.852	0.648	0.648	0.000	0.000	0.000	0.000
111	C	196	PRO	0	0.068	0.034	20.817	0.321	0.321	0.000	0.000	0.000	0.000
112	C	197	SER	0	-0.101	-0.074	16.674	-0.331	-0.331	0.000	0.000	0.000	0.000
113	C	198	LEU	0	0.010	-0.003	17.122	0.524	0.524	0.000	0.000	0.000	0.000
114	C	199	ASN	0	-0.021	-0.015	19.784	-0.543	-0.543	0.000	0.000	0.000	0.000
115	C	200	ASN	0	-0.067	-0.039	21.197	-0.731	-0.731	0.000	0.000	0.000	0.000
116	C	201	LYS	1	0.809	0.898	14.304	-19.845	-19.845	0.000	0.000	0.000	0.000
117	C	202	ILE	0	0.017	0.020	18.494	0.457	0.457	0.000	0.000	0.000	0.000
118	C	203	SER	0	0.030	0.022	20.932	-0.330	-0.330	0.000	0.000	0.000	0.000
119	C	204	ASP	-1	-0.770	-0.896	24.099	12.116	12.116	0.000	0.000	0.000	0.000
120	C	205	ASP	-1	-0.908	-0.951	26.281	10.937	10.937	0.000	0.000	0.000	0.000
121	C	206	GLU	-1	-0.935	-0.967	21.125	14.292	14.292	0.000	0.000	0.000	0.000
122	C	207	LEU	0	0.011	0.003	20.432	0.391	0.391	0.000	0.000	0.000	0.000
123	C	208	GLU	-1	-0.819	-0.920	22.884	11.246	11.246	0.000	0.000	0.000	0.000
124	C	209	ARG	1	0.800	0.904	22.979	-13.553	-13.553	0.000	0.000	0.000	0.000
125	C	210	ILE	0	0.007	-0.006	18.682	0.195	0.195	0.000	0.000	0.000	0.000
126	C	211	LEU	0	0.006	0.002	22.030	0.288	0.288	0.000	0.000	0.000	0.000
127	C	212	LYS	1	0.877	0.941	23.916	-11.339	-11.339	0.000	0.000	0.000	0.000
128	C	213	GLU	-1	-0.818	-0.888	22.195	12.781	12.781	0.000	0.000	0.000	0.000
129	C	214	LEU	0	-0.038	-0.021	18.163	0.167	0.167	0.000	0.000	0.000	0.000
130	C	215	SER	0	-0.032	-0.015	22.112	-0.274	-0.274	0.000	0.000	0.000	0.000
131	C	216	ASN	0	-0.049	-0.035	25.670	-0.603	-0.603	0.000	0.000	0.000	0.000
132	C	217	LEU	0	-0.052	-0.019	19.960	-0.107	-0.107	0.000	0.000	0.000	0.000
133	C	218	GLU	-1	-0.827	-0.877	23.844	12.375	12.375	0.000	0.000	0.000	0.000
134	C	219	THR	0	-0.015	-0.014	24.373	-0.299	-0.299	0.000	0.000	0.000	0.000
135	C	220	LEU	0	0.052	0.027	26.302	-0.230	-0.230	0.000	0.000	0.000	0.000
136	C	221	TYR	0	-0.015	-0.004	28.668	-0.178	-0.178	0.000	0.000	0.000	0.000

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