FMO DATABASE

FMODB ID: LN7J9

Calculation Name: 5LP5-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LP5

Chain ID: F

ChEMBL ID:

UniProt ID: O26085

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1449623.165269
FMO2-HF: Nuclear repulsion	1390297.241387
FMO2-HF: Total energy	-59325.923882
FMO2-MP2: Total energy	-59500.268091

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(F:92:LYS)

Summations of interaction energy for fragment #1(F:92:LYS)

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.
-46.881	-43.847	-0.005	-1.311	-1.718	0.002

Interaction energy analysis for fragmet #1(F:92:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.980

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	F	94	THR	0	-0.059	-0.035	3.854	-6.575	-4.344	-0.016	-1.136	-1.079	0.003
4	F	95	TYR	0	0.025	0.006	5.973	3.074	3.074	0.000	0.000	0.000	0.000
5	F	96	THR	0	-0.016	-0.004	9.747	-0.459	-0.459	0.000	0.000	0.000	0.000
6	F	97	PRO	0	-0.012	0.009	12.579	0.706	0.706	0.000	0.000	0.000	0.000
7	F	98	THR	0	-0.005	-0.022	16.271	0.379	0.379	0.000	0.000	0.000	0.000
8	F	99	PHE	0	-0.038	-0.011	19.108	0.298	0.298	0.000	0.000	0.000	0.000
9	F	100	MET	0	0.024	0.055	22.654	0.172	0.172	0.000	0.000	0.000	0.000
10	F	101	THR	0	-0.022	-0.025	25.143	0.398	0.398	0.000	0.000	0.000	0.000
11	F	102	SER	0	0.002	-0.007	27.893	0.404	0.404	0.000	0.000	0.000	0.000
12	F	103	PHE	0	0.024	0.008	28.621	-0.344	-0.344	0.000	0.000	0.000	0.000
13	F	104	ILE	0	-0.045	-0.016	26.308	0.171	0.171	0.000	0.000	0.000	0.000
14	F	105	SER	0	-0.039	-0.021	30.663	0.327	0.327	0.000	0.000	0.000	0.000
15	F	106	LEU	0	-0.010	-0.017	33.203	0.006	0.006	0.000	0.000	0.000	0.000
16	F	107	GLU	-1	-0.953	-0.964	35.938	-7.715	-7.715	0.000	0.000	0.000	0.000
17	F	108	ASP	-1	-0.831	-0.914	31.254	-9.374	-9.374	0.000	0.000	0.000	0.000
18	F	109	THR	0	-0.036	-0.021	31.565	0.025	0.025	0.000	0.000	0.000	0.000
19	F	110	HIS	0	0.042	0.009	28.296	-0.487	-0.487	0.000	0.000	0.000	0.000
20	F	111	SER	0	-0.019	-0.015	26.339	-0.366	-0.366	0.000	0.000	0.000	0.000
21	F	112	VAL	0	0.007	-0.003	24.066	0.394	0.394	0.000	0.000	0.000	0.000
22	F	113	SER	0	0.005	0.011	24.814	-0.451	-0.451	0.000	0.000	0.000	0.000
23	F	114	LEU	0	-0.008	0.000	19.220	0.174	0.174	0.000	0.000	0.000	0.000
24	F	115	ASN	0	-0.040	-0.013	20.736	0.684	0.684	0.000	0.000	0.000	0.000
25	F	116	PRO	0	0.007	-0.003	20.025	-0.687	-0.687	0.000	0.000	0.000	0.000
26	F	117	ILE	0	0.031	0.015	13.757	-0.093	-0.093	0.000	0.000	0.000	0.000
27	F	118	VAL	0	-0.009	-0.010	15.918	0.360	0.360	0.000	0.000	0.000	0.000
28	F	119	ASN	0	-0.049	-0.033	12.808	-0.408	-0.408	0.000	0.000	0.000	0.000
29	F	120	LEU	0	0.022	0.035	12.585	-1.314	-1.314	0.000	0.000	0.000	0.000
30	F	121	GLU	-1	-0.808	-0.901	10.360	-23.759	-23.759	0.000	0.000	0.000	0.000
31	F	122	GLU	-1	-0.797	-0.911	14.608	-12.608	-12.608	0.000	0.000	0.000	0.000
32	F	123	ASN	0	-0.099	-0.061	17.607	-0.041	-0.041	0.000	0.000	0.000	0.000
33	F	124	LYS	1	0.796	0.918	8.340	26.401	26.401	0.000	0.000	0.000	0.000
34	F	125	ILE	0	-0.004	-0.006	15.090	0.389	0.389	0.000	0.000	0.000	0.000
35	F	126	TYR	0	0.018	0.015	10.601	-0.861	-0.861	0.000	0.000	0.000	0.000
36	F	127	GLY	0	0.086	0.033	12.676	1.414	1.414	0.000	0.000	0.000	0.000
37	F	128	LEU	0	-0.075	-0.028	14.377	-0.427	-0.427	0.000	0.000	0.000	0.000
38	F	129	VAL	0	0.045	0.024	13.844	0.477	0.477	0.000	0.000	0.000	0.000
39	F	130	SER	0	0.011	-0.013	16.880	0.214	0.214	0.000	0.000	0.000	0.000
40	F	131	HIS	0	-0.017	0.006	19.039	-0.709	-0.709	0.000	0.000	0.000	0.000
41	F	132	ASN	0	-0.031	-0.020	16.995	-0.371	-0.371	0.000	0.000	0.000	0.000
42	F	133	GLN	0	-0.012	0.003	18.001	0.057	0.057	0.000	0.000	0.000	0.000
43	F	134	ALA	0	0.037	0.018	17.002	-0.230	-0.230	0.000	0.000	0.000	0.000
44	F	135	ILE	0	-0.048	-0.032	18.368	0.767	0.767	0.000	0.000	0.000	0.000
45	F	136	GLY	0	0.040	0.013	19.380	0.784	0.784	0.000	0.000	0.000	0.000
46	F	137	ILE	0	0.003	0.007	17.090	-0.889	-0.889	0.000	0.000	0.000	0.000
47	F	138	ALA	0	-0.017	-0.019	17.247	0.792	0.792	0.000	0.000	0.000	0.000
48	F	139	VAL	0	-0.006	0.010	17.374	-0.714	-0.714	0.000	0.000	0.000	0.000
49	F	140	LEU	0	-0.008	0.020	17.500	0.570	0.570	0.000	0.000	0.000	0.000
50	F	141	GLU	-1	-0.798	-0.881	19.422	-12.027	-12.027	0.000	0.000	0.000	0.000
51	F	142	LYS	1	0.923	0.935	22.865	11.134	11.134	0.000	0.000	0.000	0.000
52	F	143	GLY	0	0.003	0.011	22.817	0.381	0.381	0.000	0.000	0.000	0.000
53	F	144	ARG	1	0.914	0.967	23.442	10.313	10.313	0.000	0.000	0.000	0.000
54	F	145	LEU	0	0.016	0.013	17.177	-0.280	-0.280	0.000	0.000	0.000	0.000
55	F	146	ASN	0	-0.023	-0.020	20.998	0.427	0.427	0.000	0.000	0.000	0.000
56	F	147	GLY	0	0.046	0.024	21.259	-0.657	-0.657	0.000	0.000	0.000	0.000
57	F	148	PHE	0	-0.040	-0.035	21.966	0.776	0.776	0.000	0.000	0.000	0.000
58	F	149	LEU	0	0.010	0.001	22.344	-0.468	-0.468	0.000	0.000	0.000	0.000
59	F	150	ASN	0	0.045	-0.016	21.877	-0.126	-0.126	0.000	0.000	0.000	0.000
60	F	151	ALA	0	0.029	0.030	24.258	0.112	0.112	0.000	0.000	0.000	0.000
61	F	152	HIS	0	-0.039	-0.014	25.806	0.202	0.202	0.000	0.000	0.000	0.000
62	F	153	LYS	1	0.897	0.936	26.493	9.025	9.025	0.000	0.000	0.000	0.000
63	F	154	ARG	1	0.810	0.881	23.125	11.941	11.941	0.000	0.000	0.000	0.000
64	F	155	CYS	0	-0.091	-0.008	21.893	-0.698	-0.698	0.000	0.000	0.000	0.000
65	F	156	ALA	0	0.041	0.035	20.976	0.307	0.307	0.000	0.000	0.000	0.000
66	F	157	TYR	0	-0.031	-0.038	15.791	-0.657	-0.657	0.000	0.000	0.000	0.000
67	F	158	SER	0	-0.025	0.016	14.505	0.569	0.569	0.000	0.000	0.000	0.000
68	F	159	VAL	0	-0.026	-0.020	15.490	-0.812	-0.812	0.000	0.000	0.000	0.000
69	F	160	MET	0	-0.051	-0.006	14.415	0.089	0.089	0.000	0.000	0.000	0.000
70	F	161	ILE	0	0.011	0.003	18.699	-0.020	-0.020	0.000	0.000	0.000	0.000
71	F	162	GLY	0	0.071	0.030	22.093	0.109	0.109	0.000	0.000	0.000	0.000
72	F	163	GLN	0	-0.047	-0.024	21.591	-0.630	-0.630	0.000	0.000	0.000	0.000
73	F	164	ASN	0	-0.013	-0.010	21.612	-0.503	-0.503	0.000	0.000	0.000	0.000
74	F	165	GLN	0	-0.056	-0.031	15.400	-0.506	-0.506	0.000	0.000	0.000	0.000
75	F	166	VAL	0	0.026	0.017	19.290	-0.308	-0.308	0.000	0.000	0.000	0.000
76	F	167	LEU	0	-0.003	-0.008	16.318	-0.129	-0.129	0.000	0.000	0.000	0.000
77	F	168	GLY	0	0.034	0.022	19.629	0.661	0.661	0.000	0.000	0.000	0.000
78	F	169	PHE	0	-0.051	-0.031	17.316	-0.865	-0.865	0.000	0.000	0.000	0.000
79	F	170	ILE	0	-0.023	-0.003	20.281	0.525	0.525	0.000	0.000	0.000	0.000
80	F	171	GLY	0	0.060	0.021	22.198	-0.131	-0.131	0.000	0.000	0.000	0.000
81	F	172	THR	0	-0.033	-0.010	25.484	0.133	0.133	0.000	0.000	0.000	0.000
82	F	173	ASN	0	0.044	0.006	29.145	0.134	0.134	0.000	0.000	0.000	0.000
83	F	174	PHE	0	0.012	-0.012	32.620	0.021	0.021	0.000	0.000	0.000	0.000
84	F	175	LYS	1	0.774	0.885	35.503	8.309	8.309	0.000	0.000	0.000	0.000
85	F	176	GLN	0	-0.064	-0.028	32.978	-0.033	-0.033	0.000	0.000	0.000	0.000
86	F	177	GLU	-1	-0.787	-0.859	31.891	-8.532	-8.532	0.000	0.000	0.000	0.000
87	F	178	LEU	0	-0.021	-0.013	24.369	-0.125	-0.125	0.000	0.000	0.000	0.000
88	F	179	VAL	0	-0.028	-0.019	26.982	0.146	0.146	0.000	0.000	0.000	0.000
89	F	180	VAL	0	-0.008	0.007	22.488	-0.434	-0.434	0.000	0.000	0.000	0.000
90	F	181	ASP	-1	-0.798	-0.912	24.475	-9.369	-9.369	0.000	0.000	0.000	0.000
91	F	182	PHE	0	-0.059	-0.055	23.955	-0.482	-0.482	0.000	0.000	0.000	0.000
92	F	183	ILE	0	-0.012	0.020	24.597	-0.193	-0.193	0.000	0.000	0.000	0.000
93	F	184	VAL	0	0.039	0.008	25.458	0.369	0.369	0.000	0.000	0.000	0.000
94	F	185	PRO	0	0.048	0.020	27.894	-0.022	-0.022	0.000	0.000	0.000	0.000
95	F	186	SER	0	-0.037	-0.029	29.915	0.111	0.111	0.000	0.000	0.000	0.000
96	F	187	ALA	0	-0.031	-0.006	27.003	-0.008	-0.008	0.000	0.000	0.000	0.000
97	F	188	GLU	-1	-0.959	-0.970	28.742	-9.093	-9.093	0.000	0.000	0.000	0.000
98	F	189	ILE	0	-0.026	-0.019	25.754	-0.391	-0.391	0.000	0.000	0.000	0.000
99	F	190	ASN	0	-0.027	-0.020	28.703	0.618	0.618	0.000	0.000	0.000	0.000
100	F	191	ILE	0	-0.010	-0.012	29.741	-0.262	-0.262	0.000	0.000	0.000	0.000
101	F	192	GLY	0	-0.023	-0.007	30.117	0.173	0.173	0.000	0.000	0.000	0.000
102	F	193	ASP	-1	-0.831	-0.902	25.632	-10.644	-10.644	0.000	0.000	0.000	0.000
103	F	194	GLN	0	0.013	-0.004	22.256	0.095	0.095	0.000	0.000	0.000	0.000
104	F	195	VAL	0	0.013	0.007	20.803	-0.088	-0.088	0.000	0.000	0.000	0.000
105	F	196	LEU	0	-0.011	-0.004	16.440	-0.116	-0.116	0.000	0.000	0.000	0.000
106	F	197	THR	0	0.020	-0.011	12.358	0.581	0.581	0.000	0.000	0.000	0.000
107	F	198	SER	0	0.030	-0.009	13.706	-0.876	-0.876	0.000	0.000	0.000	0.000
108	F	199	GLY	0	-0.031	-0.015	9.543	-0.457	-0.457	0.000	0.000	0.000	0.000
109	F	200	LEU	0	-0.057	-0.030	8.575	-1.624	-1.624	0.000	0.000	0.000	0.000
110	F	201	ASP	-1	-0.750	-0.890	11.021	-18.680	-18.680	0.000	0.000	0.000	0.000
111	F	202	GLY	0	-0.022	-0.002	8.265	0.266	0.266	0.000	0.000	0.000	0.000
112	F	203	ILE	0	-0.073	-0.008	9.336	-0.572	-0.572	0.000	0.000	0.000	0.000
113	F	204	PHE	0	0.007	-0.005	10.383	-0.416	-0.416	0.000	0.000	0.000	0.000
114	F	205	GLY	0	0.054	0.023	7.590	-1.353	-1.353	0.000	0.000	0.000	0.000
115	F	206	ALA	0	0.000	0.001	8.338	1.849	1.849	0.000	0.000	0.000	0.000
116	F	207	GLY	0	-0.012	-0.005	10.781	-0.770	-0.770	0.000	0.000	0.000	0.000
117	F	208	VAL	0	-0.032	-0.006	12.177	0.601	0.601	0.000	0.000	0.000	0.000
118	F	209	PHE	0	0.017	0.015	14.836	0.510	0.510	0.000	0.000	0.000	0.000
119	F	210	VAL	0	0.004	-0.004	18.182	-0.287	-0.287	0.000	0.000	0.000	0.000
120	F	211	GLY	0	0.018	0.000	20.665	0.419	0.419	0.000	0.000	0.000	0.000
121	F	212	GLU	-1	-0.824	-0.886	23.785	-10.158	-10.158	0.000	0.000	0.000	0.000
122	F	213	VAL	0	0.038	0.018	26.383	0.185	0.185	0.000	0.000	0.000	0.000
123	F	214	SER	0	-0.123	-0.082	28.447	0.258	0.258	0.000	0.000	0.000	0.000
124	F	215	SER	0	0.012	-0.007	31.921	0.317	0.317	0.000	0.000	0.000	0.000
125	F	216	ILE	0	0.014	0.001	30.645	-0.270	-0.270	0.000	0.000	0.000	0.000
126	F	217	GLU	-1	-0.851	-0.895	32.660	-8.113	-8.113	0.000	0.000	0.000	0.000
127	F	218	ASP	-1	-0.853	-0.938	33.231	-8.480	-8.480	0.000	0.000	0.000	0.000
128	F	219	HIS	0	-0.015	-0.006	32.945	0.351	0.351	0.000	0.000	0.000	0.000
129	F	220	TYR	0	-0.034	0.001	35.636	0.101	0.101	0.000	0.000	0.000	0.000
130	F	221	THR	0	-0.037	-0.045	33.657	-0.081	-0.081	0.000	0.000	0.000	0.000
131	F	222	TYR	0	-0.040	-0.019	29.356	-0.153	-0.153	0.000	0.000	0.000	0.000
132	F	223	LYS	1	0.820	0.926	29.487	9.125	9.125	0.000	0.000	0.000	0.000
133	F	224	SER	0	-0.013	-0.006	28.664	-0.330	-0.330	0.000	0.000	0.000	0.000
134	F	225	ALA	0	0.024	-0.004	26.840	0.212	0.212	0.000	0.000	0.000	0.000
135	F	226	VAL	0	0.028	0.033	27.864	-0.340	-0.340	0.000	0.000	0.000	0.000
136	F	227	LEU	0	0.000	0.012	23.865	-0.005	-0.005	0.000	0.000	0.000	0.000
137	F	228	LYS	1	0.826	0.906	28.344	9.841	9.841	0.000	0.000	0.000	0.000
138	F	229	ASN	0	-0.064	-0.049	27.588	-0.159	-0.159	0.000	0.000	0.000	0.000
139	F	230	ALA	0	0.076	0.053	24.837	-0.386	-0.386	0.000	0.000	0.000	0.000
140	F	231	PHE	0	-0.031	-0.020	23.642	0.396	0.396	0.000	0.000	0.000	0.000
141	F	232	LEU	0	0.063	0.038	25.597	-0.073	-0.073	0.000	0.000	0.000	0.000
142	F	233	SER	0	-0.006	0.006	26.424	-0.076	-0.076	0.000	0.000	0.000	0.000
143	F	234	GLY	0	0.038	0.029	28.507	0.302	0.302	0.000	0.000	0.000	0.000
144	F	235	ALA	0	0.031	0.009	30.608	-0.220	-0.220	0.000	0.000	0.000	0.000
145	F	236	LYS	1	0.890	0.945	29.579	9.888	9.888	0.000	0.000	0.000	0.000
146	F	237	LEU	0	0.022	0.010	27.937	-0.338	-0.338	0.000	0.000	0.000	0.000
147	F	238	LEU	0	-0.031	-0.029	23.481	0.105	0.105	0.000	0.000	0.000	0.000
148	F	239	ARG	1	0.901	0.932	24.599	10.516	10.516	0.000	0.000	0.000	0.000
149	F	240	HIS	0	0.031	0.026	21.084	-0.301	-0.301	0.000	0.000	0.000	0.000
150	F	241	VAL	0	0.015	0.019	18.124	-0.178	-0.178	0.000	0.000	0.000	0.000
151	F	242	PHE	0	-0.007	-0.014	13.800	-0.337	-0.337	0.000	0.000	0.000	0.000
152	F	243	LEU	0	0.000	0.006	12.930	0.245	0.245	0.000	0.000	0.000	0.000
153	F	244	SER	0	-0.038	-0.026	10.381	-1.944	-1.944	0.000	0.000	0.000	0.000
154	F	245	ASP	-1	-0.818	-0.908	6.728	-30.429	-30.429	0.000	0.000	0.000	0.000
155	F	246	VAL	0	0.035	0.027	4.464	-4.401	-4.280	-0.001	-0.031	-0.089	0.000
156	F	247	LYS	1	0.877	0.941	3.388	30.232	30.914	0.012	-0.144	-0.550	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(F:92:LYS)