FMO DATABASE

FMODB ID: 94YV2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1174845.340689
FMO2-HF: Nuclear repulsion	1122749.998228
FMO2-HF: Total energy	-52095.342461
FMO2-MP2: Total energy	-52250.692408

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.
-9.188	-3.179	3.587	-4.472	-5.126	-0.024

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 : -0.011 / q_NPA : 0.003

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	0.856	0.926	3.795	-2.066	0.410	-0.021	-1.250	-1.206	0.005
4	A	160	LEU	0	-0.008	-0.001	5.808	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	161	THR	0	0.021	-0.001	9.497	0.117	0.117	0.000	0.000	0.000	0.000
6	A	162	ARG	1	0.827	0.898	12.272	0.067	0.067	0.000	0.000	0.000	0.000
7	A	163	SER	0	0.050	0.015	15.535	0.031	0.031	0.000	0.000	0.000	0.000
8	A	164	ASN	0	-0.024	0.003	18.268	0.019	0.019	0.000	0.000	0.000	0.000
9	A	165	GLY	0	0.040	0.015	16.862	0.016	0.016	0.000	0.000	0.000	0.000
10	A	166	THR	0	-0.092	-0.031	15.454	0.023	0.023	0.000	0.000	0.000	0.000
11	A	167	THR	0	-0.041	-0.023	9.867	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	168	LEU	0	0.005	0.006	9.444	0.035	0.035	0.000	0.000	0.000	0.000
13	A	169	GLU	-1	-0.813	-0.897	4.860	0.807	0.807	0.000	0.000	0.000	0.000
14	A	170	TYR	0	0.016	-0.002	4.407	0.022	0.236	-0.001	-0.051	-0.162	0.000
15	A	171	SER	0	0.012	-0.021	2.572	-4.917	-1.990	2.907	-2.838	-2.997	-0.028
16	A	172	GLN	0	-0.030	-0.018	3.640	-0.432	-0.505	0.004	0.068	0.001	0.000
17	A	173	ILE	0	-0.003	-0.006	2.580	-1.246	-0.781	0.698	-0.401	-0.762	-0.001
18	A	174	THR	0	0.016	0.016	5.779	0.216	0.216	0.000	0.000	0.000	0.000
19	A	175	ASP	-1	-0.762	-0.882	9.126	-0.395	-0.395	0.000	0.000	0.000	0.000
20	A	176	ALA	0	-0.115	-0.061	7.343	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	177	ASP	-1	-0.856	-0.910	8.795	-0.468	-0.468	0.000	0.000	0.000	0.000
22	A	178	ASN	0	-0.079	-0.041	10.826	0.105	0.105	0.000	0.000	0.000	0.000
23	A	179	ALA	0	-0.027	-0.035	6.069	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	180	THR	0	0.025	0.017	8.068	0.000	0.000	0.000	0.000	0.000	0.000
25	A	181	LYS	1	0.859	0.936	7.018	-0.435	-0.435	0.000	0.000	0.000	0.000
26	A	182	ALA	0	0.033	0.012	6.880	-0.177	-0.177	0.000	0.000	0.000	0.000
27	A	183	VAL	0	-0.036	-0.020	8.053	0.090	0.090	0.000	0.000	0.000	0.000
28	A	184	GLU	-1	-0.686	-0.791	9.422	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	185	THR	0	-0.026	-0.012	11.479	0.047	0.047	0.000	0.000	0.000	0.000
30	A	186	LEU	0	-0.014	-0.011	13.868	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	187	LYS	1	0.885	0.939	17.304	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	188	ASN	0	-0.084	-0.064	20.050	0.004	0.004	0.000	0.000	0.000	0.000
33	A	189	SER	0	0.001	0.003	17.604	0.005	0.005	0.000	0.000	0.000	0.000
34	A	190	ILE	0	-0.017	0.009	18.609	0.012	0.012	0.000	0.000	0.000	0.000
35	A	191	LYS	1	0.884	0.940	12.592	-0.287	-0.287	0.000	0.000	0.000	0.000
36	A	192	LEU	0	-0.023	-0.002	14.743	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	193	GLU	-1	-0.844	-0.935	12.313	0.328	0.328	0.000	0.000	0.000	0.000
38	A	194	GLY	0	0.025	-0.002	12.150	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	195	SER	0	-0.055	-0.009	10.613	0.038	0.038	0.000	0.000	0.000	0.000
40	A	196	LEU	0	-0.032	-0.008	8.401	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	197	VAL	0	0.019	0.016	11.372	0.023	0.023	0.000	0.000	0.000	0.000
42	A	198	VAL	0	-0.017	-0.009	14.130	0.012	0.012	0.000	0.000	0.000	0.000
43	A	199	GLY	0	0.094	0.041	13.687	0.006	0.006	0.000	0.000	0.000	0.000
44	A	200	LYS	1	0.793	0.896	14.658	0.098	0.098	0.000	0.000	0.000	0.000
45	A	201	THR	0	-0.022	-0.008	11.559	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	202	THR	0	-0.032	-0.022	13.753	0.014	0.014	0.000	0.000	0.000	0.000
47	A	203	VAL	0	-0.052	-0.007	13.034	0.024	0.024	0.000	0.000	0.000	0.000
48	A	204	GLU	-1	-0.845	-0.936	15.606	0.037	0.037	0.000	0.000	0.000	0.000
49	A	205	ILE	0	0.009	0.002	17.821	0.022	0.022	0.000	0.000	0.000	0.000
50	A	206	LYS	1	0.890	0.950	20.546	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	207	GLU	-1	-0.779	-0.875	23.613	0.082	0.082	0.000	0.000	0.000	0.000
52	A	208	GLY	0	0.000	0.010	26.983	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	209	THR	0	-0.035	-0.032	28.529	0.004	0.004	0.000	0.000	0.000	0.000
54	A	210	VAL	0	0.017	0.022	27.611	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	211	THR	0	-0.052	-0.033	22.636	0.012	0.012	0.000	0.000	0.000	0.000
56	A	212	LEU	0	0.017	0.018	21.640	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	213	LYS	1	0.892	0.930	19.937	0.002	0.002	0.000	0.000	0.000	0.000
58	A	214	ARG	1	0.826	0.882	17.294	0.044	0.044	0.000	0.000	0.000	0.000
59	A	215	GLU	-1	-0.807	-0.899	17.741	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	216	ILE	0	-0.050	-0.053	14.145	0.004	0.004	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.906	-0.954	16.027	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	218	LYN	0	0.073	0.032	17.997	0.007	0.007	0.000	0.000	0.000	0.000
63	A	219	ASP	-1	-0.898	-0.924	20.822	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	220	GLY	0	-0.013	-0.012	22.631	0.016	0.016	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.899	0.941	20.672	0.140	0.140	0.000	0.000	0.000	0.000
66	A	222	VAL	0	0.026	0.020	19.120	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	223	LYS	1	0.843	0.931	21.416	0.093	0.093	0.000	0.000	0.000	0.000
68	A	224	VAL	0	-0.026	0.010	21.998	0.000	0.000	0.000	0.000	0.000	0.000
69	A	225	PHE	0	0.005	-0.002	23.308	0.002	0.002	0.000	0.000	0.000	0.000
70	A	226	LEU	0	-0.017	-0.005	25.059	0.007	0.007	0.000	0.000	0.000	0.000
71	A	227	ASN	0	-0.006	-0.007	26.525	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	228	ASP	-1	-0.696	-0.833	28.370	0.033	0.033	0.000	0.000	0.000	0.000
73	A	229	THR	0	-0.060	-0.033	29.667	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	230	ALA	0	0.012	0.025	32.354	0.001	0.001	0.000	0.000	0.000	0.000
75	A	231	GLY	0	-0.010	-0.008	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	232	SER	0	0.001	-0.005	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	233	ASN	0	-0.022	-0.021	38.761	0.005	0.005	0.000	0.000	0.000	0.000
78	A	234	LYS	1	0.845	0.932	34.443	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	235	LYS	1	0.878	0.929	32.321	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	236	THR	0	-0.023	-0.011	32.301	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	237	GLY	0	0.021	0.002	30.211	0.002	0.002	0.000	0.000	0.000	0.000
82	A	238	LYS	1	0.878	0.939	31.286	0.027	0.027	0.000	0.000	0.000	0.000
83	A	239	TRP	0	-0.007	-0.013	24.815	0.007	0.007	0.000	0.000	0.000	0.000
84	A	240	GLU	-1	-0.867	-0.921	29.589	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	241	ASP	-1	-0.745	-0.885	26.485	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	242	SER	0	-0.081	-0.033	28.487	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	243	THR	0	0.016	-0.010	30.951	0.000	0.000	0.000	0.000	0.000	0.000
88	A	244	SER	0	-0.023	0.007	25.878	0.002	0.002	0.000	0.000	0.000	0.000
89	A	245	THR	0	-0.010	-0.009	27.625	0.008	0.008	0.000	0.000	0.000	0.000
90	A	246	LEU	0	-0.042	-0.015	26.351	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	247	THR	0	-0.019	-0.032	29.411	0.004	0.004	0.000	0.000	0.000	0.000
92	A	248	ILE	0	-0.025	-0.018	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	249	SER	0	0.019	-0.001	33.168	0.000	0.000	0.000	0.000	0.000	0.000
94	A	250	ALA	0	-0.008	0.006	35.530	0.002	0.002	0.000	0.000	0.000	0.000
95	A	251	ASP	-1	-0.838	-0.922	37.924	0.012	0.012	0.000	0.000	0.000	0.000
96	A	252	SER	0	-0.008	-0.007	39.757	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	253	LYS	1	0.870	0.949	41.234	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	254	LYS	1	0.961	0.996	37.816	0.010	0.010	0.000	0.000	0.000	0.000
99	A	255	THR	0	-0.056	-0.042	36.289	0.002	0.002	0.000	0.000	0.000	0.000
100	A	256	LYS	1	0.860	0.919	32.176	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	257	ASP	-1	-0.715	-0.805	32.770	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	258	LEU	0	-0.034	-0.024	26.766	0.005	0.005	0.000	0.000	0.000	0.000
103	A	259	VAL	0	0.014	0.017	28.628	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	260	PHE	0	-0.018	-0.021	21.626	0.007	0.007	0.000	0.000	0.000	0.000
105	A	261	LEU	0	0.052	0.033	25.164	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	262	THR	0	0.069	0.028	23.733	0.001	0.001	0.000	0.000	0.000	0.000
107	A	263	ASP	-1	-0.831	-0.898	22.720	0.010	0.010	0.000	0.000	0.000	0.000
108	A	264	GLY	0	-0.020	-0.020	20.526	0.010	0.010	0.000	0.000	0.000	0.000
109	A	265	THR	0	-0.035	-0.033	21.127	0.012	0.012	0.000	0.000	0.000	0.000
110	A	266	ILE	0	0.011	0.000	21.715	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	267	THR	0	-0.023	0.004	25.706	0.006	0.006	0.000	0.000	0.000	0.000
112	A	268	VAL	0	0.016	0.007	29.472	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	269	GLN	0	0.014	0.000	31.789	0.000	0.000	0.000	0.000	0.000	0.000
114	A	270	GLN	0	-0.011	-0.008	35.444	0.000	0.000	0.000	0.000	0.000	0.000
115	A	271	TYR	0	-0.068	-0.052	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	272	ASN	0	0.094	0.062	40.577	0.002	0.002	0.000	0.000	0.000	0.000
117	A	273	THR	0	0.036	-0.004	43.549	0.000	0.000	0.000	0.000	0.000	0.000
118	A	274	ALA	0	-0.043	-0.013	45.658	0.000	0.000	0.000	0.000	0.000	0.000
119	A	275	GLY	0	0.014	0.022	42.335	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	276	THR	0	-0.032	-0.033	42.749	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	277	SER	0	-0.019	-0.011	42.754	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	278	LEU	0	-0.030	0.002	37.045	0.002	0.002	0.000	0.000	0.000	0.000
123	A	279	GLU	-1	-0.863	-0.950	40.780	0.007	0.007	0.000	0.000	0.000	0.000
124	A	280	GLY	0	-0.032	0.002	40.641	0.001	0.001	0.000	0.000	0.000	0.000
125	A	281	SER	0	0.004	-0.008	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	282	ALA	0	-0.004	0.005	33.494	0.002	0.002	0.000	0.000	0.000	0.000
127	A	283	SER	0	-0.004	-0.003	32.978	0.001	0.001	0.000	0.000	0.000	0.000
128	A	284	GLU	-1	-0.803	-0.890	26.798	0.047	0.047	0.000	0.000	0.000	0.000
129	A	285	ILE	0	-0.020	-0.003	25.305	0.004	0.004	0.000	0.000	0.000	0.000
130	A	286	LYS	1	0.826	0.889	25.891	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	287	ASN	0	0.003	-0.005	23.315	0.012	0.012	0.000	0.000	0.000	0.000
132	A	288	LEU	0	0.061	0.015	19.422	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	289	SER	0	-0.003	-0.001	22.874	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	290	GLU	-1	-0.816	-0.904	26.186	0.057	0.057	0.000	0.000	0.000	0.000
135	A	291	LEU	0	0.020	0.018	22.233	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	292	LYS	1	0.874	0.918	23.347	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	293	ASN	0	0.043	0.025	26.842	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	294	ALA	0	-0.010	0.016	29.096	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	295	LEU	0	-0.006	-0.003	25.308	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	296	LYS	1	0.806	0.899	29.982	-0.064	-0.064	0.000	0.000	0.000	0.000

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