FMO DATABASE

FMODB ID: 726QK

Calculation Name: 1Y14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y14

Chain ID: A

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1124278.028044
FMO2-HF: Nuclear repulsion	1071797.259634
FMO2-HF: Total energy	-52480.76841
FMO2-MP2: Total energy	-52635.646685

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:46:GLU)

Summations of interaction energy for fragment #1(A: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.
0.63500000000001	5.774	0.454	-2.464	-3.13	0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.949

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	48	ILE	0	0.040	0.022	3.126	-7.115	-2.054	0.454	-2.426	-3.090	0.016
4	A	49	ALA	0	-0.041	-0.006	4.520	-9.800	-9.722	0.000	-0.038	-0.040	0.000
5	A	50	LEU	0	-0.008	-0.003	7.677	0.008	0.008	0.000	0.000	0.000	0.000
6	A	51	ASN	0	0.009	-0.013	10.962	-2.401	-2.401	0.000	0.000	0.000	0.000
7	A	52	LEU	0	-0.011	-0.020	14.517	0.116	0.116	0.000	0.000	0.000	0.000
8	A	53	SER	0	0.033	0.002	17.488	-0.682	-0.682	0.000	0.000	0.000	0.000
9	A	54	GLU	-1	-0.823	-0.889	12.386	24.804	24.804	0.000	0.000	0.000	0.000
10	A	55	ALA	0	0.005	0.007	14.488	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	56	ARG	1	0.788	0.873	15.555	-14.338	-14.338	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.036	-0.005	17.588	-0.787	-0.787	0.000	0.000	0.000	0.000
13	A	58	VAL	0	0.075	0.038	12.904	-0.671	-0.671	0.000	0.000	0.000	0.000
14	A	59	ILE	0	-0.019	-0.011	16.136	-0.564	-0.564	0.000	0.000	0.000	0.000
15	A	60	LYS	1	0.878	0.910	18.381	-13.319	-13.319	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.942	-0.958	16.618	17.390	17.390	0.000	0.000	0.000	0.000
17	A	62	ALA	0	0.043	0.021	16.830	-0.687	-0.687	0.000	0.000	0.000	0.000
18	A	63	LEU	0	-0.033	-0.019	18.960	-0.703	-0.703	0.000	0.000	0.000	0.000
19	A	64	VAL	0	-0.007	-0.017	22.146	-0.861	-0.861	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.980	-0.986	19.760	15.142	15.142	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.931	0.968	19.088	-15.135	-15.135	0.000	0.000	0.000	0.000
22	A	67	ARG	1	0.895	0.954	23.594	-11.326	-11.326	0.000	0.000	0.000	0.000
23	A	68	ARG	1	0.929	0.966	23.946	-13.037	-13.037	0.000	0.000	0.000	0.000
24	A	69	ALA	0	-0.028	-0.020	24.549	-0.428	-0.428	0.000	0.000	0.000	0.000
25	A	70	PHE	0	0.009	-0.008	25.011	-0.241	-0.241	0.000	0.000	0.000	0.000
26	A	71	LYS	1	0.910	0.957	28.768	-10.157	-10.157	0.000	0.000	0.000	0.000
27	A	72	ARG	1	0.919	0.975	25.277	-11.953	-11.953	0.000	0.000	0.000	0.000
28	A	73	SER	0	-0.040	-0.008	28.994	-0.276	-0.276	0.000	0.000	0.000	0.000
29	A	74	GLN	0	-0.028	-0.010	30.989	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	118	THR	0	0.026	0.016	31.847	0.151	0.151	0.000	0.000	0.000	0.000
31	A	119	ARG	1	0.886	0.922	25.410	-11.760	-11.760	0.000	0.000	0.000	0.000
32	A	120	GLU	-1	-0.819	-0.926	30.918	9.594	9.594	0.000	0.000	0.000	0.000
33	A	121	LYS	1	0.872	0.905	33.610	-8.512	-8.512	0.000	0.000	0.000	0.000
34	A	122	GLU	-1	-0.789	-0.835	26.204	12.563	12.563	0.000	0.000	0.000	0.000
35	A	123	LEU	0	-0.001	-0.010	28.706	0.248	0.248	0.000	0.000	0.000	0.000
36	A	124	GLU	-1	-0.847	-0.902	30.848	8.753	8.753	0.000	0.000	0.000	0.000
37	A	125	SER	0	-0.070	-0.037	29.886	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	126	ILE	0	-0.051	-0.014	26.818	0.251	0.251	0.000	0.000	0.000	0.000
39	A	127	ASP	-1	-0.802	-0.880	28.701	10.250	10.250	0.000	0.000	0.000	0.000
40	A	128	VAL	0	0.063	0.026	30.932	0.091	0.091	0.000	0.000	0.000	0.000
41	A	129	LEU	0	-0.032	-0.009	24.619	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	130	LEU	0	0.024	0.016	24.144	0.201	0.201	0.000	0.000	0.000	0.000
43	A	131	GLU	-1	-0.870	-0.914	27.473	9.393	9.393	0.000	0.000	0.000	0.000
44	A	132	GLN	0	-0.035	-0.019	29.780	0.065	0.065	0.000	0.000	0.000	0.000
45	A	133	THR	0	-0.057	-0.046	24.346	0.302	0.302	0.000	0.000	0.000	0.000
46	A	134	THR	0	-0.062	-0.042	23.585	0.630	0.630	0.000	0.000	0.000	0.000
47	A	135	GLY	0	0.060	0.031	26.053	-0.344	-0.344	0.000	0.000	0.000	0.000
48	A	136	GLY	0	0.011	0.016	28.338	-0.330	-0.330	0.000	0.000	0.000	0.000
49	A	137	ASN	0	-0.001	-0.014	25.883	0.100	0.100	0.000	0.000	0.000	0.000
50	A	138	ASN	0	0.000	0.018	21.082	0.027	0.027	0.000	0.000	0.000	0.000
51	A	139	LYS	1	0.936	0.940	25.386	-11.428	-11.428	0.000	0.000	0.000	0.000
52	A	140	ASP	-1	-0.818	-0.890	21.997	12.544	12.544	0.000	0.000	0.000	0.000
53	A	141	LEU	0	0.017	0.027	19.431	0.418	0.418	0.000	0.000	0.000	0.000
54	A	142	LYS	1	0.867	0.914	22.296	-10.055	-10.055	0.000	0.000	0.000	0.000
55	A	143	ASN	0	-0.025	-0.026	25.382	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	144	THR	0	0.009	0.003	18.831	0.159	0.159	0.000	0.000	0.000	0.000
57	A	145	MET	0	0.011	0.005	22.125	0.174	0.174	0.000	0.000	0.000	0.000
58	A	146	GLN	0	0.023	0.012	23.393	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	147	TYR	0	0.026	0.022	20.166	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	148	LEU	0	0.030	0.011	18.149	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	149	THR	0	-0.047	-0.013	22.051	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	150	ASN	0	-0.049	-0.024	25.255	-0.484	-0.484	0.000	0.000	0.000	0.000
63	A	151	PHE	0	-0.005	-0.002	23.287	-0.324	-0.324	0.000	0.000	0.000	0.000
64	A	152	SER	0	-0.052	-0.031	21.307	0.651	0.651	0.000	0.000	0.000	0.000
65	A	153	ARG	1	0.872	0.939	21.773	-13.780	-13.780	0.000	0.000	0.000	0.000
66	A	154	PHE	0	0.030	0.019	19.939	-0.290	-0.290	0.000	0.000	0.000	0.000
67	A	155	ARG	1	0.847	0.894	22.248	-11.120	-11.120	0.000	0.000	0.000	0.000
68	A	156	ASP	-1	-0.785	-0.835	23.562	12.621	12.621	0.000	0.000	0.000	0.000
69	A	157	GLN	0	0.044	-0.004	16.949	0.717	0.717	0.000	0.000	0.000	0.000
70	A	158	GLU	-1	-0.949	-0.952	20.362	12.664	12.664	0.000	0.000	0.000	0.000
71	A	159	THR	0	-0.004	-0.022	22.057	0.298	0.298	0.000	0.000	0.000	0.000
72	A	160	VAL	0	-0.010	-0.013	16.799	0.446	0.446	0.000	0.000	0.000	0.000
73	A	161	GLY	0	-0.002	0.003	17.504	1.040	1.040	0.000	0.000	0.000	0.000
74	A	162	ALA	0	0.011	0.013	18.321	0.554	0.554	0.000	0.000	0.000	0.000
75	A	163	VAL	0	0.036	0.016	17.324	0.333	0.333	0.000	0.000	0.000	0.000
76	A	164	ILE	0	-0.012	-0.003	12.858	0.623	0.623	0.000	0.000	0.000	0.000
77	A	165	GLN	0	-0.088	-0.051	15.087	0.476	0.476	0.000	0.000	0.000	0.000
78	A	166	LEU	0	0.023	0.024	16.953	0.181	0.181	0.000	0.000	0.000	0.000
79	A	167	LEU	0	0.043	0.028	15.229	0.056	0.056	0.000	0.000	0.000	0.000
80	A	168	LYS	1	0.924	0.976	10.662	-24.961	-24.961	0.000	0.000	0.000	0.000
81	A	169	SER	0	-0.105	-0.061	14.203	0.196	0.196	0.000	0.000	0.000	0.000
82	A	170	THR	0	0.005	-0.015	15.979	-0.290	-0.290	0.000	0.000	0.000	0.000
83	A	171	GLY	0	-0.028	-0.004	14.509	-0.612	-0.612	0.000	0.000	0.000	0.000
84	A	172	LEU	0	-0.027	-0.003	14.122	0.594	0.594	0.000	0.000	0.000	0.000
85	A	173	HIS	0	0.015	0.015	7.803	0.904	0.904	0.000	0.000	0.000	0.000
86	A	174	PRO	0	0.056	0.011	5.851	-1.966	-1.966	0.000	0.000	0.000	0.000
87	A	175	PHE	0	0.023	-0.003	6.322	-1.868	-1.868	0.000	0.000	0.000	0.000
88	A	176	GLU	-1	-0.743	-0.815	10.415	18.978	18.978	0.000	0.000	0.000	0.000
89	A	177	VAL	0	0.020	0.017	11.230	-1.547	-1.547	0.000	0.000	0.000	0.000
90	A	178	ALA	0	0.019	0.007	10.864	-1.518	-1.518	0.000	0.000	0.000	0.000
91	A	179	GLN	0	-0.023	-0.021	12.873	-2.585	-2.585	0.000	0.000	0.000	0.000
92	A	180	LEU	0	0.040	0.014	15.978	-1.099	-1.099	0.000	0.000	0.000	0.000
93	A	181	GLY	0	-0.005	0.003	16.289	-0.835	-0.835	0.000	0.000	0.000	0.000
94	A	182	SER	0	-0.083	-0.057	16.135	-0.557	-0.557	0.000	0.000	0.000	0.000
95	A	183	LEU	0	-0.051	-0.024	18.837	-0.755	-0.755	0.000	0.000	0.000	0.000
96	A	184	ALA	0	-0.027	-0.010	21.470	0.093	0.093	0.000	0.000	0.000	0.000
97	A	185	CYS	0	-0.064	-0.032	24.452	0.078	0.078	0.000	0.000	0.000	0.000
98	A	186	ASP	-1	-0.914	-0.952	26.160	10.614	10.614	0.000	0.000	0.000	0.000
99	A	187	THR	0	-0.076	-0.041	28.398	-0.220	-0.220	0.000	0.000	0.000	0.000
100	A	188	ALA	0	0.011	-0.014	25.960	0.444	0.444	0.000	0.000	0.000	0.000
101	A	189	ASP	-1	-0.926	-0.956	26.104	10.854	10.854	0.000	0.000	0.000	0.000
102	A	190	GLU	-1	-0.746	-0.862	26.612	11.808	11.808	0.000	0.000	0.000	0.000
103	A	191	ALA	0	0.022	0.002	22.502	0.417	0.417	0.000	0.000	0.000	0.000
104	A	192	LYS	1	0.747	0.865	22.418	-12.029	-12.029	0.000	0.000	0.000	0.000
105	A	193	THR	0	-0.030	-0.013	24.024	0.019	0.019	0.000	0.000	0.000	0.000
106	A	194	LEU	0	-0.054	-0.033	22.833	0.126	0.126	0.000	0.000	0.000	0.000
107	A	195	ILE	0	-0.031	-0.006	17.313	0.798	0.798	0.000	0.000	0.000	0.000
108	A	196	PRO	0	0.035	0.023	20.067	0.181	0.181	0.000	0.000	0.000	0.000
109	A	197	SER	0	-0.080	-0.070	16.320	-0.393	-0.393	0.000	0.000	0.000	0.000
110	A	198	LEU	0	0.028	0.004	17.399	0.372	0.372	0.000	0.000	0.000	0.000
111	A	199	ASN	0	-0.054	-0.030	19.805	-0.727	-0.727	0.000	0.000	0.000	0.000
112	A	200	ASN	0	-0.013	-0.016	22.177	-0.618	-0.618	0.000	0.000	0.000	0.000
113	A	201	LYS	1	0.777	0.881	14.701	-20.319	-20.319	0.000	0.000	0.000	0.000
114	A	202	ILE	0	0.025	0.028	20.000	0.193	0.193	0.000	0.000	0.000	0.000
115	A	203	SER	0	0.022	0.015	22.573	-0.269	-0.269	0.000	0.000	0.000	0.000
116	A	204	ASP	-1	-0.789	-0.905	25.618	11.762	11.762	0.000	0.000	0.000	0.000
117	A	205	ASP	-1	-0.948	-0.973	27.760	10.652	10.652	0.000	0.000	0.000	0.000
118	A	206	GLU	-1	-0.793	-0.865	23.255	13.437	13.437	0.000	0.000	0.000	0.000
119	A	207	LEU	0	-0.001	-0.004	21.517	0.337	0.337	0.000	0.000	0.000	0.000
120	A	208	GLU	-1	-0.777	-0.878	24.475	10.803	10.803	0.000	0.000	0.000	0.000
121	A	209	ARG	1	0.802	0.870	24.840	-12.814	-12.814	0.000	0.000	0.000	0.000
122	A	210	ILE	0	-0.031	-0.011	20.589	0.119	0.119	0.000	0.000	0.000	0.000
123	A	211	LEU	0	-0.003	-0.005	22.874	0.274	0.274	0.000	0.000	0.000	0.000
124	A	212	LYS	1	0.849	0.918	25.094	-10.670	-10.670	0.000	0.000	0.000	0.000
125	A	213	GLU	-1	-0.854	-0.914	24.822	11.778	11.778	0.000	0.000	0.000	0.000
126	A	214	LEU	0	-0.055	-0.041	19.912	0.189	0.189	0.000	0.000	0.000	0.000
127	A	215	SER	0	-0.039	-0.016	24.021	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	216	ASN	0	-0.063	-0.045	27.455	-0.536	-0.536	0.000	0.000	0.000	0.000
129	A	217	LEU	0	-0.036	-0.009	22.706	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	218	GLU	-1	-0.785	-0.854	25.930	12.283	12.283	0.000	0.000	0.000	0.000
131	A	219	THR	0	0.000	-0.001	25.991	-0.275	-0.275	0.000	0.000	0.000	0.000
132	A	220	LEU	0	0.022	0.008	28.005	-0.126	-0.126	0.000	0.000	0.000	0.000
133	A	221	TYR	0	-0.138	-0.099	27.233	-0.271	-0.271	0.000	0.000	0.000	0.000

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