FMO DATABASE

FMODB ID: JLVN9

Calculation Name: 5LZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LZ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3P7

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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1369375.062676
FMO2-HF: Nuclear repulsion	1312512.840733
FMO2-HF: Total energy	-56862.221942
FMO2-MP2: Total energy	-57031.239038

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:364:GLU)

Summations of interaction energy for fragment #1(A:364: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.
16.408	18.586	0.135	-1.14	-1.174	0.005

Interaction energy analysis for fragmet #1(A:364:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.982 / q_NPA : -1.001

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	366	LEU	0	0.014	0.004	3.738	-3.149	-1.432	-0.012	-0.957	-0.748	0.005
4	A	367	PRO	0	-0.004	0.022	5.240	-1.148	-1.148	0.000	0.000	0.000	0.000
5	A	368	VAL	0	-0.015	-0.011	7.988	-1.209	-1.209	0.000	0.000	0.000	0.000
6	A	369	ILE	0	-0.010	-0.011	9.297	-0.363	-0.363	0.000	0.000	0.000	0.000
7	A	370	ALA	0	-0.008	0.010	13.216	-0.539	-0.539	0.000	0.000	0.000	0.000
8	A	371	ALA	0	0.044	0.013	16.918	0.250	0.250	0.000	0.000	0.000	0.000
9	A	372	PRO	0	-0.011	-0.001	18.508	-0.192	-0.192	0.000	0.000	0.000	0.000
10	A	373	SER	0	-0.041	-0.008	20.893	-0.437	-0.437	0.000	0.000	0.000	0.000
11	A	374	MET	0	-0.033	-0.031	23.240	0.169	0.169	0.000	0.000	0.000	0.000
12	A	375	TRP	0	-0.059	-0.013	26.696	-0.129	-0.129	0.000	0.000	0.000	0.000
13	A	376	THR	0	-0.002	-0.018	30.435	0.195	0.195	0.000	0.000	0.000	0.000
14	A	377	ARG	1	0.802	0.884	33.263	-8.192	-8.192	0.000	0.000	0.000	0.000
15	A	378	PRO	0	0.113	0.055	36.391	0.032	0.032	0.000	0.000	0.000	0.000
16	A	379	GLN	0	-0.036	0.000	38.778	0.015	0.015	0.000	0.000	0.000	0.000
17	A	380	ILE	0	0.043	0.004	37.592	0.067	0.067	0.000	0.000	0.000	0.000
18	A	381	LYS	1	0.801	0.873	39.502	-6.345	-6.345	0.000	0.000	0.000	0.000
19	A	382	ASP	-1	-0.845	-0.910	41.500	6.935	6.935	0.000	0.000	0.000	0.000
20	A	383	PHE	0	-0.024	-0.005	32.411	0.026	0.026	0.000	0.000	0.000	0.000
21	A	384	LYS	1	0.861	0.920	37.974	-7.287	-7.287	0.000	0.000	0.000	0.000
22	A	385	GLU	-1	-0.792	-0.875	39.067	6.511	6.511	0.000	0.000	0.000	0.000
23	A	386	LYS	1	0.818	0.897	38.699	-6.963	-6.963	0.000	0.000	0.000	0.000
24	A	387	ILE	0	-0.027	-0.002	34.188	0.025	0.025	0.000	0.000	0.000	0.000
25	A	388	GLN	0	0.026	0.010	36.855	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	389	GLN	0	-0.135	-0.057	39.146	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	390	ASP	-1	-0.829	-0.905	34.161	8.443	8.443	0.000	0.000	0.000	0.000
28	A	391	ALA	0	-0.004	-0.002	36.406	0.089	0.089	0.000	0.000	0.000	0.000
29	A	392	ASP	-1	-0.909	-0.942	32.311	8.950	8.950	0.000	0.000	0.000	0.000
30	A	393	SER	0	-0.096	-0.061	31.958	0.384	0.384	0.000	0.000	0.000	0.000
31	A	394	VAL	0	-0.055	-0.038	33.065	0.007	0.007	0.000	0.000	0.000	0.000
32	A	395	ILE	0	-0.009	0.010	28.475	0.040	0.040	0.000	0.000	0.000	0.000
33	A	396	THR	0	-0.022	-0.018	32.817	-0.196	-0.196	0.000	0.000	0.000	0.000
34	A	397	VAL	0	-0.015	0.000	29.521	0.153	0.153	0.000	0.000	0.000	0.000
35	A	398	GLY	0	0.059	0.024	32.094	-0.290	-0.290	0.000	0.000	0.000	0.000
36	A	399	ARG	1	0.838	0.911	32.751	-7.562	-7.562	0.000	0.000	0.000	0.000
37	A	400	GLY	0	0.016	0.013	31.967	0.022	0.022	0.000	0.000	0.000	0.000
38	A	401	GLU	-1	-0.905	-0.929	29.352	9.574	9.574	0.000	0.000	0.000	0.000
39	A	402	VAL	0	-0.018	-0.019	23.287	0.005	0.005	0.000	0.000	0.000	0.000
40	A	403	VAL	0	0.013	0.008	25.774	0.173	0.173	0.000	0.000	0.000	0.000
41	A	404	THR	0	-0.039	-0.016	19.241	0.350	0.350	0.000	0.000	0.000	0.000
42	A	405	VAL	0	0.020	0.012	22.471	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	406	ARG	1	0.802	0.869	14.924	-16.157	-16.157	0.000	0.000	0.000	0.000
44	A	407	VAL	0	0.016	-0.010	19.016	-0.508	-0.508	0.000	0.000	0.000	0.000
45	A	408	PRO	0	0.001	0.010	17.244	0.546	0.546	0.000	0.000	0.000	0.000
46	A	409	THR	0	0.006	0.021	14.992	-0.353	-0.353	0.000	0.000	0.000	0.000
47	A	410	HIS	0	0.000	-0.005	17.843	-0.313	-0.313	0.000	0.000	0.000	0.000
48	A	411	GLU	-1	-0.772	-0.873	17.713	16.408	16.408	0.000	0.000	0.000	0.000
49	A	412	GLU	-1	-0.855	-0.906	20.617	10.623	10.623	0.000	0.000	0.000	0.000
50	A	413	GLY	0	-0.039	-0.021	21.730	-0.553	-0.553	0.000	0.000	0.000	0.000
51	A	414	SER	0	-0.062	-0.035	20.021	0.309	0.309	0.000	0.000	0.000	0.000
52	A	415	TYR	0	-0.027	-0.007	19.856	0.262	0.262	0.000	0.000	0.000	0.000
53	A	416	LEU	0	-0.008	0.008	19.786	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	417	PHE	0	0.006	-0.008	21.827	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	418	TRP	0	0.005	0.002	20.828	0.173	0.173	0.000	0.000	0.000	0.000
56	A	419	GLU	-1	-0.800	-0.880	26.172	8.438	8.438	0.000	0.000	0.000	0.000
57	A	420	PHE	0	-0.021	-0.027	26.802	0.083	0.083	0.000	0.000	0.000	0.000
58	A	421	ALA	0	0.036	0.020	30.822	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	422	THR	0	0.008	-0.003	33.000	0.108	0.108	0.000	0.000	0.000	0.000
60	A	423	ASP	-1	-0.791	-0.875	35.656	7.185	7.185	0.000	0.000	0.000	0.000
61	A	424	ASN	0	-0.034	-0.025	39.291	-0.209	-0.209	0.000	0.000	0.000	0.000
62	A	425	TYR	0	-0.014	-0.009	37.141	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	426	ASP	-1	-0.662	-0.763	33.607	8.508	8.508	0.000	0.000	0.000	0.000
64	A	427	ILE	0	-0.020	-0.008	29.397	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	428	GLY	0	0.020	0.019	27.322	0.016	0.016	0.000	0.000	0.000	0.000
66	A	429	PHE	0	0.018	0.001	23.547	0.071	0.071	0.000	0.000	0.000	0.000
67	A	430	GLY	0	0.053	0.024	21.271	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	431	VAL	0	-0.055	-0.015	17.322	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	432	TYR	0	-0.020	-0.022	13.798	0.080	0.080	0.000	0.000	0.000	0.000
70	A	433	PHE	0	-0.009	0.001	9.926	-0.899	-0.899	0.000	0.000	0.000	0.000
71	A	434	GLU	-1	-0.744	-0.822	10.294	20.221	20.221	0.000	0.000	0.000	0.000
72	A	435	TRP	0	-0.047	-0.034	6.436	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	436	THR	0	-0.055	-0.062	8.277	2.871	2.871	0.000	0.000	0.000	0.000
74	A	437	ASP	-1	-0.849	-0.917	10.991	22.678	22.678	0.000	0.000	0.000	0.000
75	A	438	SER	0	-0.058	-0.041	13.093	-0.483	-0.483	0.000	0.000	0.000	0.000
76	A	439	PRO	0	-0.021	-0.003	16.429	-0.264	-0.264	0.000	0.000	0.000	0.000
77	A	440	ASN	0	-0.002	0.001	19.475	-0.556	-0.556	0.000	0.000	0.000	0.000
78	A	441	THR	0	0.017	0.007	20.058	0.541	0.541	0.000	0.000	0.000	0.000
79	A	442	ALA	0	-0.014	-0.015	21.910	-0.278	-0.278	0.000	0.000	0.000	0.000
80	A	443	VAL	0	0.019	0.009	22.654	0.480	0.480	0.000	0.000	0.000	0.000
81	A	444	SER	0	-0.025	-0.022	22.417	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	445	VAL	0	0.033	0.013	23.455	0.332	0.332	0.000	0.000	0.000	0.000
83	A	446	HIS	0	-0.005	0.011	22.296	0.138	0.138	0.000	0.000	0.000	0.000
84	A	447	VAL	0	0.047	0.029	24.798	0.124	0.124	0.000	0.000	0.000	0.000
85	A	448	SER	0	-0.011	0.005	23.797	0.255	0.255	0.000	0.000	0.000	0.000
86	A	473	LYS	1	0.943	0.947	5.036	-43.075	-43.075	0.000	0.000	0.000	0.000
87	A	474	PRO	0	0.008	0.019	7.741	3.267	3.267	0.000	0.000	0.000	0.000
88	A	475	LEU	0	0.025	0.020	2.676	-1.227	-0.766	0.147	-0.183	-0.426	0.000
89	A	476	LEU	0	-0.005	-0.011	6.681	-1.550	-1.550	0.000	0.000	0.000	0.000
90	A	477	ASP	-1	-0.809	-0.889	7.766	23.971	23.971	0.000	0.000	0.000	0.000
91	A	478	GLU	-1	-0.878	-0.942	10.465	13.611	13.611	0.000	0.000	0.000	0.000
92	A	479	ILE	0	-0.062	-0.020	13.014	-0.150	-0.150	0.000	0.000	0.000	0.000
93	A	480	VAL	0	-0.028	-0.030	16.170	-0.659	-0.659	0.000	0.000	0.000	0.000
94	A	481	PRO	0	0.047	0.054	19.487	0.116	0.116	0.000	0.000	0.000	0.000
95	A	482	VAL	0	0.002	-0.018	20.305	-0.514	-0.514	0.000	0.000	0.000	0.000
96	A	483	TYR	0	-0.008	0.002	22.654	-0.190	-0.190	0.000	0.000	0.000	0.000
97	A	484	ARG	1	0.838	0.887	26.170	-8.574	-8.574	0.000	0.000	0.000	0.000
98	A	485	ARG	1	0.865	0.940	24.068	-10.500	-10.500	0.000	0.000	0.000	0.000
99	A	486	ASP	-1	-0.811	-0.902	31.001	8.013	8.013	0.000	0.000	0.000	0.000
100	A	487	CYS	0	-0.066	-0.044	31.940	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	488	HIS	0	-0.069	-0.024	34.073	0.147	0.147	0.000	0.000	0.000	0.000
102	A	489	GLU	-1	-0.919	-0.953	37.289	7.023	7.023	0.000	0.000	0.000	0.000
103	A	490	GLU	-1	-0.884	-0.931	36.012	7.577	7.577	0.000	0.000	0.000	0.000
104	A	491	VAL	0	-0.055	-0.017	32.877	0.147	0.147	0.000	0.000	0.000	0.000
105	A	492	TYR	0	0.027	0.011	29.140	0.121	0.121	0.000	0.000	0.000	0.000
106	A	493	ALA	0	0.000	-0.007	28.456	0.074	0.074	0.000	0.000	0.000	0.000
107	A	494	GLY	0	0.034	0.003	25.126	0.006	0.006	0.000	0.000	0.000	0.000
108	A	495	SER	0	-0.032	-0.011	23.427	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	496	HIS	0	0.029	0.021	14.569	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	497	GLN	0	0.043	0.035	17.889	-0.615	-0.615	0.000	0.000	0.000	0.000
111	A	498	TYR	0	-0.011	-0.019	15.839	0.403	0.403	0.000	0.000	0.000	0.000
112	A	499	PRO	0	-0.027	0.006	11.094	-0.247	-0.247	0.000	0.000	0.000	0.000
113	A	500	GLY	0	0.024	0.001	11.178	1.151	1.151	0.000	0.000	0.000	0.000
114	A	501	ARG	1	0.762	0.857	11.854	-20.121	-20.121	0.000	0.000	0.000	0.000
115	A	502	GLY	0	0.016	0.002	10.862	1.850	1.850	0.000	0.000	0.000	0.000
116	A	503	VAL	0	-0.066	-0.030	12.464	-1.417	-1.417	0.000	0.000	0.000	0.000
117	A	504	TYR	0	-0.006	-0.013	14.179	0.606	0.606	0.000	0.000	0.000	0.000
118	A	505	LEU	0	-0.041	-0.025	14.527	-0.607	-0.607	0.000	0.000	0.000	0.000
119	A	506	LEU	0	0.021	0.010	17.770	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	507	LYS	1	0.879	0.938	18.601	-13.783	-13.783	0.000	0.000	0.000	0.000
121	A	508	PHE	0	0.057	0.017	22.322	-0.271	-0.271	0.000	0.000	0.000	0.000
122	A	509	ASP	-1	-0.850	-0.905	24.537	10.886	10.886	0.000	0.000	0.000	0.000
123	A	510	ASN	0	-0.008	-0.038	26.657	-0.393	-0.393	0.000	0.000	0.000	0.000
124	A	511	SER	0	-0.006	-0.022	27.303	-0.343	-0.343	0.000	0.000	0.000	0.000
125	A	512	TYR	0	-0.082	-0.054	29.610	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	513	SER	0	-0.089	-0.038	32.072	-0.393	-0.393	0.000	0.000	0.000	0.000
127	A	514	LEU	0	0.064	0.024	34.896	0.038	0.038	0.000	0.000	0.000	0.000
128	A	515	TRP	0	0.005	-0.015	37.359	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	516	ARG	1	0.895	0.969	38.030	-7.047	-7.047	0.000	0.000	0.000	0.000
130	A	517	SER	0	0.093	0.049	35.852	0.225	0.225	0.000	0.000	0.000	0.000
131	A	518	LYS	1	0.770	0.882	33.298	-8.653	-8.653	0.000	0.000	0.000	0.000
132	A	519	SER	0	0.026	0.018	34.784	0.146	0.146	0.000	0.000	0.000	0.000
133	A	520	VAL	0	-0.013	-0.013	29.557	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	521	TYR	0	-0.067	-0.048	33.041	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	522	TYR	0	-0.023	-0.029	26.847	0.277	0.277	0.000	0.000	0.000	0.000
136	A	523	ARG	1	0.946	0.970	29.623	-8.910	-8.910	0.000	0.000	0.000	0.000
137	A	524	VAL	0	0.012	-0.004	24.154	0.192	0.192	0.000	0.000	0.000	0.000
138	A	525	TYR	0	-0.029	-0.010	25.968	-0.262	-0.262	0.000	0.000	0.000	0.000
139	A	526	TYR	0	0.007	0.020	23.023	0.218	0.218	0.000	0.000	0.000	0.000
140	A	527	THR	0	0.003	0.002	24.301	-0.386	-0.386	0.000	0.000	0.000	0.000
141	A	528	ARG	1	0.913	0.934	24.180	-10.164	-10.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:364:GLU)