FMO DATABASE

FMODB ID: MVN4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1120714.692932
FMO2-HF: Nuclear repulsion	1068234.498473
FMO2-HF: Total energy	-52480.194459
FMO2-MP2: Total energy	-52635.121068

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.
14.343	20.201	0.926	-3.143	-3.641	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 : -0.960 / q_NPA : -0.979

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	0.049	0.032	2.811	0.405	6.214	0.927	-3.118	-3.618	0.016
4	A	49	ALA	0	-0.055	-0.022	4.609	-7.361	-7.312	-0.001	-0.025	-0.023	0.000
5	A	50	LEU	0	-0.003	-0.001	8.165	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	51	ASN	0	0.023	0.000	11.081	-2.243	-2.243	0.000	0.000	0.000	0.000
7	A	52	LEU	0	0.019	-0.014	14.611	0.187	0.187	0.000	0.000	0.000	0.000
8	A	53	SER	0	0.022	0.000	17.352	-0.510	-0.510	0.000	0.000	0.000	0.000
9	A	54	GLU	-1	-0.811	-0.893	12.198	23.995	23.995	0.000	0.000	0.000	0.000
10	A	55	ALA	0	0.008	0.019	14.152	0.243	0.243	0.000	0.000	0.000	0.000
11	A	56	ARG	1	0.804	0.879	14.994	-14.041	-14.041	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.046	-0.023	17.112	-0.636	-0.636	0.000	0.000	0.000	0.000
13	A	58	VAL	0	0.062	0.032	12.180	-0.451	-0.451	0.000	0.000	0.000	0.000
14	A	59	ILE	0	-0.015	-0.007	15.385	-0.450	-0.450	0.000	0.000	0.000	0.000
15	A	60	LYS	1	0.871	0.911	17.680	-13.192	-13.192	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.935	-0.950	16.412	17.525	17.525	0.000	0.000	0.000	0.000
17	A	62	ALA	0	0.033	0.021	16.602	-0.557	-0.557	0.000	0.000	0.000	0.000
18	A	63	LEU	0	-0.012	-0.021	18.673	-0.668	-0.668	0.000	0.000	0.000	0.000
19	A	64	VAL	0	-0.042	-0.023	22.018	-0.859	-0.859	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.961	-0.985	19.712	15.147	15.147	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.935	0.972	19.660	-14.796	-14.796	0.000	0.000	0.000	0.000
22	A	67	ARG	1	0.919	0.962	23.732	-11.325	-11.325	0.000	0.000	0.000	0.000
23	A	68	ARG	1	0.909	0.962	24.301	-12.886	-12.886	0.000	0.000	0.000	0.000
24	A	69	ALA	0	-0.025	-0.027	24.700	-0.414	-0.414	0.000	0.000	0.000	0.000
25	A	70	PHE	0	-0.014	-0.004	25.384	-0.153	-0.153	0.000	0.000	0.000	0.000
26	A	71	LYS	1	0.956	0.970	29.153	-10.032	-10.032	0.000	0.000	0.000	0.000
27	A	72	ARG	1	0.883	0.963	25.513	-12.039	-12.039	0.000	0.000	0.000	0.000
28	A	73	SER	0	0.012	-0.010	29.798	-0.279	-0.279	0.000	0.000	0.000	0.000
29	A	74	GLN	0	-0.017	0.022	31.386	0.053	0.053	0.000	0.000	0.000	0.000
30	A	118	THR	0	-0.022	-0.029	31.815	0.048	0.048	0.000	0.000	0.000	0.000
31	A	119	ARG	1	0.903	0.933	25.489	-11.402	-11.402	0.000	0.000	0.000	0.000
32	A	120	GLU	-1	-0.799	-0.924	30.525	9.414	9.414	0.000	0.000	0.000	0.000
33	A	121	LYS	1	0.989	0.992	33.135	-8.321	-8.321	0.000	0.000	0.000	0.000
34	A	122	GLU	-1	-0.810	-0.854	25.322	12.342	12.342	0.000	0.000	0.000	0.000
35	A	123	LEU	0	-0.008	-0.019	28.494	0.231	0.231	0.000	0.000	0.000	0.000
36	A	124	GLU	-1	-0.909	-0.944	30.519	8.712	8.712	0.000	0.000	0.000	0.000
37	A	125	SER	0	-0.076	-0.041	29.517	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	126	ILE	0	-0.039	-0.007	26.340	0.262	0.262	0.000	0.000	0.000	0.000
39	A	127	ASP	-1	-0.815	-0.890	28.525	10.037	10.037	0.000	0.000	0.000	0.000
40	A	128	VAL	0	0.015	0.014	31.056	0.054	0.054	0.000	0.000	0.000	0.000
41	A	129	LEU	0	-0.023	-0.021	24.258	0.025	0.025	0.000	0.000	0.000	0.000
42	A	130	LEU	0	0.019	0.005	24.086	0.263	0.263	0.000	0.000	0.000	0.000
43	A	131	GLU	-1	-0.879	-0.910	27.412	9.359	9.359	0.000	0.000	0.000	0.000
44	A	132	GLN	0	-0.049	-0.023	29.898	0.189	0.189	0.000	0.000	0.000	0.000
45	A	133	THR	0	-0.071	-0.051	24.671	0.309	0.309	0.000	0.000	0.000	0.000
46	A	134	THR	0	-0.101	-0.063	23.821	0.594	0.594	0.000	0.000	0.000	0.000
47	A	135	GLY	0	0.030	0.013	25.920	-0.319	-0.319	0.000	0.000	0.000	0.000
48	A	136	GLY	0	0.065	0.045	27.880	-0.384	-0.384	0.000	0.000	0.000	0.000
49	A	137	ASN	0	-0.053	-0.024	25.961	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	138	ASN	0	0.014	-0.002	21.009	0.080	0.080	0.000	0.000	0.000	0.000
51	A	139	LYS	1	1.047	1.026	24.951	-10.607	-10.607	0.000	0.000	0.000	0.000
52	A	140	ASP	-1	-0.882	-0.934	20.987	12.824	12.824	0.000	0.000	0.000	0.000
53	A	141	LEU	0	0.010	0.017	19.521	0.250	0.250	0.000	0.000	0.000	0.000
54	A	142	LYS	1	0.915	0.947	22.325	-9.945	-9.945	0.000	0.000	0.000	0.000
55	A	143	ASN	0	-0.032	-0.032	25.003	-0.258	-0.258	0.000	0.000	0.000	0.000
56	A	144	THR	0	0.000	-0.009	18.693	0.131	0.131	0.000	0.000	0.000	0.000
57	A	145	MET	0	0.014	0.014	21.869	0.131	0.131	0.000	0.000	0.000	0.000
58	A	146	GLN	0	0.011	0.016	23.210	-0.116	-0.116	0.000	0.000	0.000	0.000
59	A	147	TYR	0	0.025	0.023	20.229	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	148	LEU	0	0.033	0.007	18.060	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	149	THR	0	-0.051	-0.016	22.023	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	150	ASN	0	-0.028	-0.018	25.200	-0.404	-0.404	0.000	0.000	0.000	0.000
63	A	151	PHE	0	-0.005	0.002	23.298	-0.302	-0.302	0.000	0.000	0.000	0.000
64	A	152	SER	0	-0.062	-0.036	21.203	0.583	0.583	0.000	0.000	0.000	0.000
65	A	153	ARG	1	0.865	0.933	21.850	-13.255	-13.255	0.000	0.000	0.000	0.000
66	A	154	PHE	0	0.017	0.011	19.871	-0.326	-0.326	0.000	0.000	0.000	0.000
67	A	155	ARG	1	0.859	0.901	21.644	-10.994	-10.994	0.000	0.000	0.000	0.000
68	A	156	ASP	-1	-0.765	-0.814	23.699	12.406	12.406	0.000	0.000	0.000	0.000
69	A	157	GLN	0	0.024	-0.017	16.985	0.588	0.588	0.000	0.000	0.000	0.000
70	A	158	GLU	-1	-0.960	-0.963	20.329	12.589	12.589	0.000	0.000	0.000	0.000
71	A	159	THR	0	0.018	-0.014	21.909	0.341	0.341	0.000	0.000	0.000	0.000
72	A	160	VAL	0	-0.021	-0.009	16.521	0.476	0.476	0.000	0.000	0.000	0.000
73	A	161	GLY	0	-0.007	-0.001	17.205	0.901	0.901	0.000	0.000	0.000	0.000
74	A	162	ALA	0	0.016	0.002	17.978	0.666	0.666	0.000	0.000	0.000	0.000
75	A	163	VAL	0	0.034	0.018	17.314	0.180	0.180	0.000	0.000	0.000	0.000
76	A	164	ILE	0	-0.019	-0.006	12.890	0.513	0.513	0.000	0.000	0.000	0.000
77	A	165	GLN	0	-0.070	-0.030	15.273	0.334	0.334	0.000	0.000	0.000	0.000
78	A	166	LEU	0	0.012	0.011	17.319	0.281	0.281	0.000	0.000	0.000	0.000
79	A	167	LEU	0	0.041	0.017	15.742	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	168	LYS	1	0.939	0.994	11.243	-24.221	-24.221	0.000	0.000	0.000	0.000
81	A	169	SER	0	-0.121	-0.058	14.518	0.384	0.384	0.000	0.000	0.000	0.000
82	A	170	THR	0	0.019	-0.011	16.530	-0.525	-0.525	0.000	0.000	0.000	0.000
83	A	171	GLY	0	-0.035	-0.007	14.798	-0.597	-0.597	0.000	0.000	0.000	0.000
84	A	172	LEU	0	-0.024	-0.001	14.556	0.427	0.427	0.000	0.000	0.000	0.000
85	A	173	HIS	0	0.014	0.009	8.023	1.100	1.100	0.000	0.000	0.000	0.000
86	A	174	PRO	0	0.060	0.020	6.432	-1.587	-1.587	0.000	0.000	0.000	0.000
87	A	175	PHE	0	0.020	-0.005	6.730	-1.316	-1.316	0.000	0.000	0.000	0.000
88	A	176	GLU	-1	-0.719	-0.801	10.841	18.245	18.245	0.000	0.000	0.000	0.000
89	A	177	VAL	0	0.015	0.009	11.905	-1.268	-1.268	0.000	0.000	0.000	0.000
90	A	178	ALA	0	0.017	0.002	11.301	-1.215	-1.215	0.000	0.000	0.000	0.000
91	A	179	GLN	0	-0.023	-0.027	13.348	-2.186	-2.186	0.000	0.000	0.000	0.000
92	A	180	LEU	0	0.024	0.017	16.472	-1.037	-1.037	0.000	0.000	0.000	0.000
93	A	181	GLY	0	-0.002	0.009	16.647	-0.765	-0.765	0.000	0.000	0.000	0.000
94	A	182	SER	0	-0.103	-0.069	16.383	-0.300	-0.300	0.000	0.000	0.000	0.000
95	A	183	LEU	0	-0.056	-0.031	19.021	-0.700	-0.700	0.000	0.000	0.000	0.000
96	A	184	ALA	0	-0.029	-0.001	21.922	0.140	0.140	0.000	0.000	0.000	0.000
97	A	185	CYS	0	-0.054	-0.033	24.754	0.035	0.035	0.000	0.000	0.000	0.000
98	A	186	ASP	-1	-0.901	-0.948	26.558	10.272	10.272	0.000	0.000	0.000	0.000
99	A	187	THR	0	-0.063	-0.035	29.227	-0.180	-0.180	0.000	0.000	0.000	0.000
100	A	188	ALA	0	0.013	-0.011	26.781	0.379	0.379	0.000	0.000	0.000	0.000
101	A	189	ASP	-1	-0.933	-0.961	26.598	10.618	10.618	0.000	0.000	0.000	0.000
102	A	190	GLU	-1	-0.775	-0.863	27.280	11.431	11.431	0.000	0.000	0.000	0.000
103	A	191	ALA	0	0.052	0.012	22.902	0.369	0.369	0.000	0.000	0.000	0.000
104	A	192	LYS	1	0.753	0.873	22.858	-11.699	-11.699	0.000	0.000	0.000	0.000
105	A	193	THR	0	-0.038	-0.017	23.885	0.148	0.148	0.000	0.000	0.000	0.000
106	A	194	LEU	0	-0.052	-0.032	22.889	0.149	0.149	0.000	0.000	0.000	0.000
107	A	195	ILE	0	-0.051	-0.020	17.468	0.748	0.748	0.000	0.000	0.000	0.000
108	A	196	PRO	0	0.066	0.031	20.215	0.218	0.218	0.000	0.000	0.000	0.000
109	A	197	SER	0	-0.111	-0.082	16.387	-0.360	-0.360	0.000	0.000	0.000	0.000
110	A	198	LEU	0	0.030	0.003	17.742	0.401	0.401	0.000	0.000	0.000	0.000
111	A	199	ASN	0	-0.026	-0.013	20.072	-0.604	-0.604	0.000	0.000	0.000	0.000
112	A	200	ASN	0	-0.028	-0.019	22.121	-0.664	-0.664	0.000	0.000	0.000	0.000
113	A	201	LYS	1	0.772	0.874	14.519	-19.412	-19.412	0.000	0.000	0.000	0.000
114	A	202	ILE	0	0.021	0.021	20.501	0.228	0.228	0.000	0.000	0.000	0.000
115	A	203	SER	0	0.018	0.011	22.773	-0.219	-0.219	0.000	0.000	0.000	0.000
116	A	204	ASP	-1	-0.789	-0.908	26.176	11.299	11.299	0.000	0.000	0.000	0.000
117	A	205	ASP	-1	-0.970	-0.983	28.286	10.379	10.379	0.000	0.000	0.000	0.000
118	A	206	GLU	-1	-0.774	-0.880	23.926	13.086	13.086	0.000	0.000	0.000	0.000
119	A	207	LEU	0	-0.019	-0.007	21.988	0.428	0.428	0.000	0.000	0.000	0.000
120	A	208	GLU	-1	-0.772	-0.880	24.990	10.552	10.552	0.000	0.000	0.000	0.000
121	A	209	ARG	1	0.803	0.886	24.912	-12.735	-12.735	0.000	0.000	0.000	0.000
122	A	210	ILE	0	-0.011	0.002	20.994	0.074	0.074	0.000	0.000	0.000	0.000
123	A	211	LEU	0	0.011	0.011	23.660	0.248	0.248	0.000	0.000	0.000	0.000
124	A	212	LYS	1	0.843	0.914	25.782	-10.398	-10.398	0.000	0.000	0.000	0.000
125	A	213	GLU	-1	-0.888	-0.950	24.778	11.774	11.774	0.000	0.000	0.000	0.000
126	A	214	LEU	0	-0.050	-0.034	20.248	0.149	0.149	0.000	0.000	0.000	0.000
127	A	215	SER	0	-0.022	-0.016	24.379	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	216	ASN	0	-0.065	-0.025	27.703	-0.521	-0.521	0.000	0.000	0.000	0.000
129	A	217	LEU	0	-0.021	-0.003	22.785	-0.070	-0.070	0.000	0.000	0.000	0.000
130	A	218	GLU	-1	-0.835	-0.883	25.766	11.899	11.899	0.000	0.000	0.000	0.000
131	A	219	THR	0	-0.034	-0.009	26.083	-0.281	-0.281	0.000	0.000	0.000	0.000
132	A	220	LEU	0	0.049	0.025	27.957	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	221	TYR	0	-0.109	-0.087	27.182	-0.363	-0.363	0.000	0.000	0.000	0.000

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