FMO DATABASE

FMODB ID: LZNY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1158579.559584
FMO2-HF: Nuclear repulsion	1104792.477577
FMO2-HF: Total energy	-53787.082006
FMO2-MP2: Total energy	-53945.979031

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.
-40.233	-34.646	2.268	-3.305	-4.548	0.02

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 : -0.892 / q_NPA : -0.951

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	-0.008	2.360	-1.772	2.431	2.240	-2.592	-3.850	0.014
4	C	49	ALA	0	-0.037	-0.005	3.867	-7.614	-7.396	0.007	-0.050	-0.174	0.000
5	C	50	LEU	0	-0.023	-0.014	7.397	2.453	2.453	0.000	0.000	0.000	0.000
6	C	51	ASN	0	0.033	-0.004	10.099	-3.423	-3.423	0.000	0.000	0.000	0.000
7	C	52	LEU	0	-0.012	-0.018	13.449	0.052	0.052	0.000	0.000	0.000	0.000
8	C	53	SER	0	0.045	0.007	16.043	-0.890	-0.890	0.000	0.000	0.000	0.000
9	C	54	GLU	-1	-0.820	-0.888	9.465	29.060	29.060	0.000	0.000	0.000	0.000
10	C	55	ALA	0	-0.014	0.000	13.568	-0.264	-0.264	0.000	0.000	0.000	0.000
11	C	56	ARG	1	0.814	0.885	14.660	-15.024	-15.024	0.000	0.000	0.000	0.000
12	C	57	LEU	0	-0.030	-0.003	15.494	-0.874	-0.874	0.000	0.000	0.000	0.000
13	C	58	VAL	0	0.066	0.033	11.342	-0.768	-0.768	0.000	0.000	0.000	0.000
14	C	59	ILE	0	-0.014	-0.007	14.701	-0.754	-0.754	0.000	0.000	0.000	0.000
15	C	60	LYS	1	0.892	0.934	17.093	-13.937	-13.937	0.000	0.000	0.000	0.000
16	C	61	GLU	-1	-0.927	-0.959	15.507	17.968	17.968	0.000	0.000	0.000	0.000
17	C	62	ALA	0	0.020	0.011	16.108	-0.727	-0.727	0.000	0.000	0.000	0.000
18	C	63	LEU	0	-0.040	-0.022	18.192	-0.785	-0.785	0.000	0.000	0.000	0.000
19	C	64	VAL	0	-0.003	-0.004	21.626	-0.869	-0.869	0.000	0.000	0.000	0.000
20	C	65	GLU	-1	-0.750	-0.867	19.681	12.948	12.948	0.000	0.000	0.000	0.000
21	C	66	ARG	1	0.878	0.954	19.360	-14.217	-14.217	0.000	0.000	0.000	0.000
22	C	67	ARG	1	0.926	0.967	22.961	-11.371	-11.371	0.000	0.000	0.000	0.000
23	C	68	ARG	1	0.876	0.922	22.326	-13.728	-13.728	0.000	0.000	0.000	0.000
24	C	69	ALA	0	0.000	0.002	23.423	-0.447	-0.447	0.000	0.000	0.000	0.000
25	C	70	PHE	0	0.017	0.016	24.967	-0.387	-0.387	0.000	0.000	0.000	0.000
26	C	71	LYS	1	0.917	0.952	28.174	-9.641	-9.641	0.000	0.000	0.000	0.000
27	C	72	ARG	1	0.859	0.920	23.142	-12.883	-12.883	0.000	0.000	0.000	0.000
28	C	73	SER	0	0.021	0.002	27.864	-0.282	-0.282	0.000	0.000	0.000	0.000
29	C	74	GLN	0	-0.071	-0.018	30.578	-0.154	-0.154	0.000	0.000	0.000	0.000
30	C	75	LYS	1	1.001	1.001	33.533	-8.330	-8.330	0.000	0.000	0.000	0.000
31	C	76	LYS	1	0.833	0.906	33.385	-9.089	-9.089	0.000	0.000	0.000	0.000
32	C	77	HIS	0	0.060	0.042	38.873	-0.081	-0.081	0.000	0.000	0.000	0.000
33	C	118	THR	0	0.032	-0.011	30.878	-0.056	-0.056	0.000	0.000	0.000	0.000
34	C	119	ARG	1	0.858	0.913	25.584	-11.349	-11.349	0.000	0.000	0.000	0.000
35	C	120	GLU	-1	-0.795	-0.892	29.458	9.885	9.885	0.000	0.000	0.000	0.000
36	C	121	LYS	1	0.893	0.941	31.644	-9.310	-9.310	0.000	0.000	0.000	0.000
37	C	122	GLU	-1	-0.751	-0.830	24.676	12.996	12.996	0.000	0.000	0.000	0.000
38	C	123	LEU	0	0.038	0.017	28.018	0.181	0.181	0.000	0.000	0.000	0.000
39	C	124	GLU	-1	-0.862	-0.916	29.888	8.895	8.895	0.000	0.000	0.000	0.000
40	C	125	SER	0	-0.101	-0.075	28.525	-0.104	-0.104	0.000	0.000	0.000	0.000
41	C	126	ILE	0	-0.035	-0.008	24.879	0.219	0.219	0.000	0.000	0.000	0.000
42	C	127	ASP	-1	-0.814	-0.916	27.548	10.453	10.453	0.000	0.000	0.000	0.000
43	C	128	VAL	0	0.028	0.021	30.004	0.008	0.008	0.000	0.000	0.000	0.000
44	C	129	LEU	0	-0.064	-0.036	23.661	-0.042	-0.042	0.000	0.000	0.000	0.000
45	C	130	LEU	0	-0.015	0.009	23.613	0.164	0.164	0.000	0.000	0.000	0.000
46	C	131	GLU	-1	-0.923	-0.971	27.294	9.155	9.155	0.000	0.000	0.000	0.000
47	C	132	GLN	0	-0.040	-0.004	29.735	0.067	0.067	0.000	0.000	0.000	0.000
48	C	133	THR	0	-0.057	-0.051	24.400	0.240	0.240	0.000	0.000	0.000	0.000
49	C	134	THR	0	-0.016	-0.003	24.290	0.642	0.642	0.000	0.000	0.000	0.000
50	C	135	GLY	0	0.044	0.037	26.202	-0.337	-0.337	0.000	0.000	0.000	0.000
51	C	136	GLY	0	0.017	0.019	28.394	-0.264	-0.264	0.000	0.000	0.000	0.000
52	C	137	ASN	0	-0.001	-0.026	28.238	0.247	0.247	0.000	0.000	0.000	0.000
53	C	138	ASN	0	0.024	0.029	21.994	0.008	0.008	0.000	0.000	0.000	0.000
54	C	139	LYS	1	0.908	0.915	26.201	-10.767	-10.767	0.000	0.000	0.000	0.000
55	C	140	ASP	-1	-0.805	-0.869	22.715	11.751	11.751	0.000	0.000	0.000	0.000
56	C	141	LEU	0	0.020	0.018	19.887	0.359	0.359	0.000	0.000	0.000	0.000
57	C	142	LYS	1	0.914	0.961	22.771	-9.875	-9.875	0.000	0.000	0.000	0.000
58	C	143	ASN	0	0.022	0.007	25.420	-0.102	-0.102	0.000	0.000	0.000	0.000
59	C	144	THR	0	-0.010	-0.011	18.841	0.189	0.189	0.000	0.000	0.000	0.000
60	C	145	MET	0	0.003	-0.002	21.232	0.543	0.543	0.000	0.000	0.000	0.000
61	C	146	GLN	0	-0.023	0.002	22.850	0.006	0.006	0.000	0.000	0.000	0.000
62	C	147	TYR	0	0.018	0.011	19.696	-0.324	-0.324	0.000	0.000	0.000	0.000
63	C	148	LEU	0	0.022	0.006	17.754	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	149	THR	0	-0.064	-0.018	21.460	0.212	0.212	0.000	0.000	0.000	0.000
65	C	150	ASN	0	-0.011	-0.002	24.271	-0.323	-0.323	0.000	0.000	0.000	0.000
66	C	151	PHE	0	-0.006	-0.010	22.528	-0.301	-0.301	0.000	0.000	0.000	0.000
67	C	152	SER	0	-0.059	-0.034	19.881	0.795	0.795	0.000	0.000	0.000	0.000
68	C	153	ARG	1	0.850	0.915	19.836	-14.846	-14.846	0.000	0.000	0.000	0.000
69	C	154	PHE	0	0.024	0.024	17.386	-0.214	-0.214	0.000	0.000	0.000	0.000
70	C	155	ARG	1	0.801	0.862	19.689	-12.324	-12.324	0.000	0.000	0.000	0.000
71	C	156	ASP	-1	-0.824	-0.880	20.893	14.122	14.122	0.000	0.000	0.000	0.000
72	C	157	GLN	0	0.030	-0.003	13.613	0.770	0.770	0.000	0.000	0.000	0.000
73	C	158	GLU	-1	-0.903	-0.949	16.564	16.576	16.576	0.000	0.000	0.000	0.000
74	C	159	THR	0	-0.015	-0.026	18.017	0.576	0.576	0.000	0.000	0.000	0.000
75	C	160	VAL	0	-0.020	-0.014	13.530	0.697	0.697	0.000	0.000	0.000	0.000
76	C	161	GLY	0	-0.015	-0.004	13.351	1.611	1.611	0.000	0.000	0.000	0.000
77	C	162	ALA	0	0.022	0.012	13.730	1.303	1.303	0.000	0.000	0.000	0.000
78	C	163	VAL	0	0.024	0.017	13.977	0.522	0.522	0.000	0.000	0.000	0.000
79	C	164	ILE	0	-0.023	-0.011	8.583	1.204	1.204	0.000	0.000	0.000	0.000
80	C	165	GLN	0	-0.047	-0.022	10.742	1.411	1.411	0.000	0.000	0.000	0.000
81	C	166	LEU	0	0.009	0.010	12.635	0.513	0.513	0.000	0.000	0.000	0.000
82	C	167	LEU	0	0.033	0.030	11.849	0.153	0.153	0.000	0.000	0.000	0.000
83	C	168	LYS	1	0.941	0.973	3.282	-70.931	-69.765	0.021	-0.663	-0.524	0.006
84	C	169	SER	0	-0.100	-0.051	10.008	0.039	0.039	0.000	0.000	0.000	0.000
85	C	170	THR	0	0.003	-0.019	13.042	-1.047	-1.047	0.000	0.000	0.000	0.000
86	C	171	GLY	0	-0.028	-0.005	10.940	-1.141	-1.141	0.000	0.000	0.000	0.000
87	C	172	LEU	0	-0.025	-0.001	11.467	0.316	0.316	0.000	0.000	0.000	0.000
88	C	173	HIS	0	0.014	0.015	8.325	3.627	3.627	0.000	0.000	0.000	0.000
89	C	174	PRO	0	0.046	0.011	5.294	-2.367	-2.367	0.000	0.000	0.000	0.000
90	C	175	PHE	0	0.025	-0.010	7.995	-1.874	-1.874	0.000	0.000	0.000	0.000
91	C	176	GLU	-1	-0.739	-0.813	10.830	19.963	19.963	0.000	0.000	0.000	0.000
92	C	177	VAL	0	0.021	0.017	9.035	-1.508	-1.508	0.000	0.000	0.000	0.000
93	C	178	ALA	0	0.011	0.004	10.389	-1.629	-1.629	0.000	0.000	0.000	0.000
94	C	179	GLN	0	-0.026	-0.024	12.050	-2.747	-2.747	0.000	0.000	0.000	0.000
95	C	180	LEU	0	0.033	0.013	15.102	-1.058	-1.058	0.000	0.000	0.000	0.000
96	C	181	GLY	0	0.015	0.011	14.685	-0.723	-0.723	0.000	0.000	0.000	0.000
97	C	182	SER	0	-0.098	-0.064	15.414	-0.718	-0.718	0.000	0.000	0.000	0.000
98	C	183	LEU	0	-0.053	-0.026	17.664	-0.893	-0.893	0.000	0.000	0.000	0.000
99	C	184	ALA	0	-0.031	-0.010	20.561	0.271	0.271	0.000	0.000	0.000	0.000
100	C	185	CYS	0	-0.068	-0.037	23.126	0.001	0.001	0.000	0.000	0.000	0.000
101	C	186	ASP	-1	-0.910	-0.947	24.789	11.127	11.127	0.000	0.000	0.000	0.000
102	C	187	THR	0	-0.057	-0.034	27.001	-0.171	-0.171	0.000	0.000	0.000	0.000
103	C	188	ALA	0	0.001	-0.019	24.510	0.449	0.449	0.000	0.000	0.000	0.000
104	C	189	ASP	-1	-0.919	-0.953	25.136	11.127	11.127	0.000	0.000	0.000	0.000
105	C	190	GLU	-1	-0.749	-0.863	26.012	12.187	12.187	0.000	0.000	0.000	0.000
106	C	191	ALA	0	0.018	0.000	21.448	0.352	0.352	0.000	0.000	0.000	0.000
107	C	192	LYS	1	0.765	0.874	22.072	-12.678	-12.678	0.000	0.000	0.000	0.000
108	C	193	THR	0	-0.037	-0.017	23.726	-0.109	-0.109	0.000	0.000	0.000	0.000
109	C	194	LEU	0	-0.058	-0.035	22.998	-0.008	-0.008	0.000	0.000	0.000	0.000
110	C	195	ILE	0	-0.036	-0.008	17.198	0.676	0.676	0.000	0.000	0.000	0.000
111	C	196	PRO	0	0.036	0.023	20.350	0.286	0.286	0.000	0.000	0.000	0.000
112	C	197	SER	0	-0.081	-0.070	16.374	-0.413	-0.413	0.000	0.000	0.000	0.000
113	C	198	LEU	0	0.026	0.003	16.613	0.566	0.566	0.000	0.000	0.000	0.000
114	C	199	ASN	0	-0.035	-0.023	19.321	-0.590	-0.590	0.000	0.000	0.000	0.000
115	C	200	ASN	0	-0.052	-0.028	20.931	-0.663	-0.663	0.000	0.000	0.000	0.000
116	C	201	LYS	1	0.785	0.880	14.196	-20.658	-20.658	0.000	0.000	0.000	0.000
117	C	202	ILE	0	0.012	0.019	18.032	0.440	0.440	0.000	0.000	0.000	0.000
118	C	203	SER	0	0.029	0.018	20.656	-0.343	-0.343	0.000	0.000	0.000	0.000
119	C	204	ASP	-1	-0.793	-0.903	23.607	12.855	12.855	0.000	0.000	0.000	0.000
120	C	205	ASP	-1	-0.890	-0.944	25.873	11.360	11.360	0.000	0.000	0.000	0.000
121	C	206	GLU	-1	-0.916	-0.965	20.669	14.913	14.913	0.000	0.000	0.000	0.000
122	C	207	LEU	0	-0.005	0.005	19.799	0.514	0.514	0.000	0.000	0.000	0.000
123	C	208	GLU	-1	-0.787	-0.896	22.308	11.647	11.647	0.000	0.000	0.000	0.000
124	C	209	ARG	1	0.785	0.901	21.636	-14.338	-14.338	0.000	0.000	0.000	0.000
125	C	210	ILE	0	0.003	-0.011	17.739	0.165	0.165	0.000	0.000	0.000	0.000
126	C	211	LEU	0	0.001	-0.001	20.779	0.369	0.369	0.000	0.000	0.000	0.000
127	C	212	LYS	1	0.859	0.930	22.528	-11.856	-11.856	0.000	0.000	0.000	0.000
128	C	213	GLU	-1	-0.813	-0.883	20.739	13.545	13.545	0.000	0.000	0.000	0.000
129	C	214	LEU	0	-0.040	-0.031	16.693	0.240	0.240	0.000	0.000	0.000	0.000
130	C	215	SER	0	-0.032	-0.020	20.694	-0.212	-0.212	0.000	0.000	0.000	0.000
131	C	216	ASN	0	-0.068	-0.047	24.143	-0.703	-0.703	0.000	0.000	0.000	0.000
132	C	217	LEU	0	-0.046	-0.015	18.549	-0.143	-0.143	0.000	0.000	0.000	0.000
133	C	218	GLU	-1	-0.786	-0.848	22.295	13.134	13.134	0.000	0.000	0.000	0.000
134	C	219	THR	0	0.017	-0.001	22.841	-0.318	-0.318	0.000	0.000	0.000	0.000
135	C	220	LEU	0	0.013	0.021	24.893	-0.279	-0.279	0.000	0.000	0.000	0.000
136	C	221	TYR	0	-0.055	-0.024	27.594	-0.388	-0.388	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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