FMO DATABASE

FMODB ID: LZL39

Calculation Name: 1P4P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P4P

Chain ID: A

ChEMBL ID:

UniProt ID: P17739

Base Structure: X-ray

Registration Date: 2023-06-21

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1173647.054538
FMO2-HF: Nuclear repulsion	1121552.895303
FMO2-HF: Total energy	-52094.159236
FMO2-MP2: Total energy	-52249.55891

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:157:SER)

Summations of interaction energy for fragment #1(A:157:SER)

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.
-8.919	-3.562	4.294	-4.622	-5.03	-0.022

Interaction energy analysis for fragmet #1(A:157:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.002

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	159	LYS	1	0.953	0.990	3.795	-2.089	0.391	-0.022	-1.253	-1.206	0.006
4	A	160	LEU	0	-0.009	-0.006	5.839	-0.117	-0.117	0.000	0.000	0.000	0.000
5	A	161	THR	0	0.018	0.002	9.530	0.130	0.130	0.000	0.000	0.000	0.000
6	A	162	ARG	1	0.827	0.885	12.304	0.019	0.019	0.000	0.000	0.000	0.000
7	A	163	SER	0	0.047	0.013	15.569	0.034	0.034	0.000	0.000	0.000	0.000
8	A	164	ASN	0	0.020	0.042	18.279	0.026	0.026	0.000	0.000	0.000	0.000
9	A	165	GLY	0	0.045	0.008	16.891	0.015	0.015	0.000	0.000	0.000	0.000
10	A	166	THR	0	-0.092	-0.029	15.501	0.026	0.026	0.000	0.000	0.000	0.000
11	A	167	THR	0	0.006	-0.007	9.897	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	168	LEU	0	-0.010	0.003	9.401	0.032	0.032	0.000	0.000	0.000	0.000
13	A	169	GLU	-1	-0.941	-0.974	4.761	0.944	0.959	-0.001	-0.004	-0.010	0.000
14	A	170	TYR	0	0.010	-0.021	4.429	-0.025	0.186	-0.001	-0.053	-0.157	0.000
15	A	171	SER	0	-0.005	-0.026	2.533	-4.503	-1.879	2.811	-2.736	-2.699	-0.027
16	A	172	GLN	0	-0.012	-0.015	3.609	-0.527	-0.617	0.003	0.068	0.019	0.000
17	A	173	ILE	0	-0.020	-0.009	2.315	-0.965	-0.848	1.504	-0.644	-0.977	-0.001
18	A	174	THR	0	-0.023	-0.006	5.809	0.182	0.182	0.000	0.000	0.000	0.000
19	A	175	ASP	-1	-0.748	-0.875	9.028	-0.499	-0.499	0.000	0.000	0.000	0.000
20	A	176	ALA	0	-0.107	-0.064	7.416	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	177	ASP	-1	-0.872	-0.916	8.814	-0.485	-0.485	0.000	0.000	0.000	0.000
22	A	178	ASN	0	-0.047	-0.006	10.863	0.125	0.125	0.000	0.000	0.000	0.000
23	A	179	ALA	0	-0.054	-0.049	6.082	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	180	THR	0	0.031	0.026	8.080	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	181	LYS	1	0.938	0.979	6.994	-0.514	-0.514	0.000	0.000	0.000	0.000
26	A	182	ALA	0	0.032	0.011	6.854	-0.164	-0.164	0.000	0.000	0.000	0.000
27	A	183	VAL	0	-0.022	-0.014	8.082	0.076	0.076	0.000	0.000	0.000	0.000
28	A	184	GLU	-1	-0.740	-0.829	9.453	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	185	THR	0	-0.032	-0.017	11.398	0.042	0.042	0.000	0.000	0.000	0.000
30	A	186	LEU	0	0.002	0.001	13.899	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	187	LYS	1	0.884	0.934	17.336	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	188	ASN	0	-0.051	-0.030	20.081	0.005	0.005	0.000	0.000	0.000	0.000
33	A	189	SER	0	-0.007	0.003	17.624	0.015	0.015	0.000	0.000	0.000	0.000
34	A	190	ILE	0	-0.028	0.000	18.634	0.012	0.012	0.000	0.000	0.000	0.000
35	A	191	LYS	1	0.922	0.957	12.825	-0.303	-0.303	0.000	0.000	0.000	0.000
36	A	192	LEU	0	-0.022	0.003	14.762	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	193	GLU	-1	-0.939	-0.988	12.525	0.336	0.336	0.000	0.000	0.000	0.000
38	A	194	GLY	0	0.026	-0.006	12.171	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	195	SER	0	-0.067	-0.012	10.594	0.042	0.042	0.000	0.000	0.000	0.000
40	A	196	LEU	0	-0.036	-0.015	8.566	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	197	VAL	0	0.026	0.019	11.371	0.012	0.012	0.000	0.000	0.000	0.000
42	A	198	VAL	0	-0.009	-0.010	14.139	0.016	0.016	0.000	0.000	0.000	0.000
43	A	199	GLY	0	0.080	0.028	13.702	0.007	0.007	0.000	0.000	0.000	0.000
44	A	200	LYS	1	0.800	0.878	14.676	0.101	0.101	0.000	0.000	0.000	0.000
45	A	201	THR	0	-0.006	0.013	11.863	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	202	THR	0	0.000	0.012	13.744	0.013	0.013	0.000	0.000	0.000	0.000
47	A	203	VAL	0	-0.049	0.001	13.289	0.025	0.025	0.000	0.000	0.000	0.000
48	A	204	GLU	-1	-0.865	-0.946	15.632	0.049	0.049	0.000	0.000	0.000	0.000
49	A	205	ILE	0	0.013	0.003	17.843	0.025	0.025	0.000	0.000	0.000	0.000
50	A	206	LYS	1	0.913	0.960	20.568	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	207	GLU	-1	-0.836	-0.924	23.632	0.090	0.090	0.000	0.000	0.000	0.000
52	A	208	GLY	0	0.004	0.009	27.002	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	209	THR	0	-0.049	-0.040	28.545	0.005	0.005	0.000	0.000	0.000	0.000
54	A	210	VAL	0	0.018	0.032	27.487	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	211	THR	0	-0.035	-0.031	22.536	0.012	0.012	0.000	0.000	0.000	0.000
56	A	212	LEU	0	0.006	0.011	21.554	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	213	LYS	1	0.867	0.913	20.315	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	214	ARG	1	0.851	0.916	17.279	0.022	0.022	0.000	0.000	0.000	0.000
59	A	215	GLU	-1	-0.831	-0.919	17.770	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	216	ILE	0	-0.048	-0.049	14.392	0.004	0.004	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.942	-0.963	15.945	-0.307	-0.307	0.000	0.000	0.000	0.000
62	A	218	LYN	0	0.073	0.033	17.997	0.007	0.007	0.000	0.000	0.000	0.000
63	A	219	ASP	-1	-0.912	-0.930	20.826	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	220	GLY	0	-0.022	-0.019	22.645	0.015	0.015	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.898	0.948	20.683	0.124	0.124	0.000	0.000	0.000	0.000
66	A	222	VAL	0	0.025	0.014	19.160	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	223	LYS	1	0.985	1.018	21.401	0.079	0.079	0.000	0.000	0.000	0.000
68	A	224	VAL	0	-0.027	0.004	21.978	0.001	0.001	0.000	0.000	0.000	0.000
69	A	225	PHE	0	-0.002	-0.008	23.304	0.001	0.001	0.000	0.000	0.000	0.000
70	A	226	LEU	0	-0.017	-0.010	25.087	0.008	0.008	0.000	0.000	0.000	0.000
71	A	227	ASN	0	-0.025	-0.015	26.449	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	228	ASP	-1	-0.703	-0.835	28.379	0.039	0.039	0.000	0.000	0.000	0.000
73	A	229	THR	0	-0.046	-0.034	29.508	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	230	ALA	0	0.017	0.024	32.340	0.000	0.000	0.000	0.000	0.000	0.000
75	A	231	GLY	0	-0.016	-0.011	35.456	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	232	SER	0	-0.013	-0.015	38.943	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	233	ASN	0	0.007	0.006	38.575	0.005	0.005	0.000	0.000	0.000	0.000
78	A	234	LYS	1	0.902	0.969	34.778	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	235	LYS	1	0.884	0.927	32.313	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	236	THR	0	-0.035	-0.017	32.347	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	237	GLY	0	0.029	0.006	30.240	0.002	0.002	0.000	0.000	0.000	0.000
82	A	238	LYS	1	0.927	0.966	31.315	0.018	0.018	0.000	0.000	0.000	0.000
83	A	239	TRP	0	0.004	-0.001	24.915	0.009	0.009	0.000	0.000	0.000	0.000
84	A	240	GLU	-1	-0.890	-0.910	29.622	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	241	ASP	-1	-0.825	-0.940	26.589	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	242	SER	0	-0.103	-0.058	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	243	THR	0	-0.018	-0.032	30.911	0.002	0.002	0.000	0.000	0.000	0.000
88	A	244	SER	0	-0.040	-0.002	26.085	0.003	0.003	0.000	0.000	0.000	0.000
89	A	245	THR	0	0.012	0.004	27.660	0.009	0.009	0.000	0.000	0.000	0.000
90	A	246	LEU	0	-0.052	-0.019	26.429	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	247	THR	0	-0.019	-0.007	29.444	0.004	0.004	0.000	0.000	0.000	0.000
92	A	248	ILE	0	0.002	-0.008	29.408	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	249	SER	0	0.011	-0.003	33.198	0.000	0.000	0.000	0.000	0.000	0.000
94	A	250	ALA	0	-0.002	0.008	35.558	0.002	0.002	0.000	0.000	0.000	0.000
95	A	251	ASP	-1	-0.882	-0.948	37.950	0.016	0.016	0.000	0.000	0.000	0.000
96	A	252	SER	0	-0.030	-0.024	39.784	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	253	LYS	1	0.919	0.977	41.253	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	254	LYS	1	0.996	1.009	38.057	0.005	0.005	0.000	0.000	0.000	0.000
99	A	255	THR	0	-0.054	-0.037	36.289	0.002	0.002	0.000	0.000	0.000	0.000
100	A	256	LYS	1	0.890	0.936	32.498	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	257	ASP	-1	-0.731	-0.826	32.832	0.000	0.000	0.000	0.000	0.000	0.000
102	A	258	LEU	0	-0.049	-0.038	26.463	0.005	0.005	0.000	0.000	0.000	0.000
103	A	259	VAL	0	0.024	0.028	28.661	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	260	PHE	0	-0.032	-0.027	21.841	0.008	0.008	0.000	0.000	0.000	0.000
105	A	261	LEU	0	0.060	0.039	25.199	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	262	THR	0	0.056	0.021	23.768	0.002	0.002	0.000	0.000	0.000	0.000
107	A	263	ASP	-1	-0.878	-0.911	22.755	0.020	0.020	0.000	0.000	0.000	0.000
108	A	264	GLY	0	-0.016	-0.027	20.560	0.012	0.012	0.000	0.000	0.000	0.000
109	A	265	THR	0	-0.024	-0.029	21.160	0.014	0.014	0.000	0.000	0.000	0.000
110	A	266	ILE	0	0.012	0.002	21.794	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	267	THR	0	0.000	0.014	25.739	0.006	0.006	0.000	0.000	0.000	0.000
112	A	268	VAL	0	0.029	0.012	29.505	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	269	GLN	0	0.019	0.007	31.820	0.000	0.000	0.000	0.000	0.000	0.000
114	A	270	GLN	0	-0.016	-0.006	35.476	0.001	0.001	0.000	0.000	0.000	0.000
115	A	271	TYR	0	-0.095	-0.058	36.336	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	272	ASN	0	0.112	0.066	40.608	0.002	0.002	0.000	0.000	0.000	0.000
117	A	273	THR	0	0.008	-0.018	43.579	0.000	0.000	0.000	0.000	0.000	0.000
118	A	274	ALA	0	-0.061	-0.028	45.688	0.000	0.000	0.000	0.000	0.000	0.000
119	A	275	GLY	0	0.008	0.018	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	276	THR	0	-0.075	-0.055	42.780	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	277	SER	0	0.015	0.002	42.751	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	278	LEU	0	-0.028	0.005	37.285	0.002	0.002	0.000	0.000	0.000	0.000
123	A	279	GLU	-1	-0.871	-0.950	40.814	0.011	0.011	0.000	0.000	0.000	0.000
124	A	280	GLY	0	-0.031	-0.008	40.674	0.002	0.002	0.000	0.000	0.000	0.000
125	A	281	SER	0	-0.041	-0.032	38.727	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	282	ALA	0	0.024	0.023	33.484	0.002	0.002	0.000	0.000	0.000	0.000
127	A	283	SER	0	-0.041	-0.017	33.414	0.002	0.002	0.000	0.000	0.000	0.000
128	A	284	GLU	-1	-0.840	-0.928	27.382	0.058	0.058	0.000	0.000	0.000	0.000
129	A	285	ILE	0	-0.019	-0.002	25.323	0.003	0.003	0.000	0.000	0.000	0.000
130	A	286	LYS	1	0.883	0.910	25.920	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	287	ASN	0	0.041	0.007	23.344	0.007	0.007	0.000	0.000	0.000	0.000
132	A	288	LEU	0	0.050	0.014	19.475	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	289	SER	0	-0.051	-0.027	22.897	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	290	GLU	-1	-0.803	-0.888	26.208	0.064	0.064	0.000	0.000	0.000	0.000
135	A	291	LEU	0	0.015	0.014	22.256	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	292	LYS	1	0.939	0.963	22.950	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	293	ASN	0	0.027	0.008	26.866	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	294	ALA	0	-0.024	0.007	29.137	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	295	LEU	0	-0.019	-0.016	25.362	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	296	LYS	1	0.835	0.934	30.007	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:SER)