FMO DATABASE

FMODB ID: 39MLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1368429.850764
FMO2-HF: Nuclear repulsion	1311567.441189
FMO2-HF: Total energy	-56862.409575
FMO2-MP2: Total energy	-57031.464294

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.
-52.823	-52.275	12.845	-7.916	-5.479	0.101

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 : -0.862 / q_NPA : -0.939

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	0.011	0.004	3.871	-1.521	-0.177	-0.012	-0.694	-0.639	0.002
4	A	367	PRO	0	0.006	0.024	5.654	-1.265	-1.265	0.000	0.000	0.000	0.000
5	A	368	VAL	0	-0.017	-0.014	8.156	-1.511	-1.511	0.000	0.000	0.000	0.000
6	A	369	ILE	0	-0.011	-0.010	9.623	-0.233	-0.233	0.000	0.000	0.000	0.000
7	A	370	ALA	0	-0.002	0.011	13.598	-0.620	-0.620	0.000	0.000	0.000	0.000
8	A	371	ALA	0	0.061	0.022	17.162	0.412	0.412	0.000	0.000	0.000	0.000
9	A	372	PRO	0	-0.019	-0.004	19.112	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	373	SER	0	-0.036	-0.009	21.203	-0.541	-0.541	0.000	0.000	0.000	0.000
11	A	374	MET	0	-0.035	-0.037	23.481	0.262	0.262	0.000	0.000	0.000	0.000
12	A	375	TRP	0	-0.063	-0.012	27.056	-0.142	-0.142	0.000	0.000	0.000	0.000
13	A	376	THR	0	-0.010	-0.022	30.824	0.245	0.245	0.000	0.000	0.000	0.000
14	A	377	ARG	1	0.825	0.884	33.664	-8.598	-8.598	0.000	0.000	0.000	0.000
15	A	378	PRO	0	0.102	0.059	36.850	0.037	0.037	0.000	0.000	0.000	0.000
16	A	379	GLN	0	-0.035	-0.007	38.976	0.032	0.032	0.000	0.000	0.000	0.000
17	A	380	ILE	0	0.026	0.009	37.881	0.045	0.045	0.000	0.000	0.000	0.000
18	A	381	LYS	1	0.792	0.867	39.528	-6.626	-6.626	0.000	0.000	0.000	0.000
19	A	382	ASP	-1	-0.834	-0.897	41.463	7.259	7.259	0.000	0.000	0.000	0.000
20	A	383	PHE	0	-0.025	-0.014	32.359	0.033	0.033	0.000	0.000	0.000	0.000
21	A	384	LYS	1	0.861	0.921	37.765	-7.675	-7.675	0.000	0.000	0.000	0.000
22	A	385	GLU	-1	-0.775	-0.861	39.029	6.863	6.863	0.000	0.000	0.000	0.000
23	A	386	LYS	1	0.796	0.875	38.883	-7.255	-7.255	0.000	0.000	0.000	0.000
24	A	387	ILE	0	-0.045	-0.009	34.128	0.046	0.046	0.000	0.000	0.000	0.000
25	A	388	GLN	0	0.014	0.002	36.953	0.007	0.007	0.000	0.000	0.000	0.000
26	A	389	GLN	0	-0.113	-0.045	39.332	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	390	ASP	-1	-0.812	-0.886	34.005	9.070	9.070	0.000	0.000	0.000	0.000
28	A	391	ALA	0	-0.011	-0.004	36.946	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	392	ASP	-1	-0.895	-0.938	31.492	9.783	9.783	0.000	0.000	0.000	0.000
30	A	393	SER	0	-0.068	-0.053	31.427	0.444	0.444	0.000	0.000	0.000	0.000
31	A	394	VAL	0	-0.067	-0.044	32.716	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	395	ILE	0	0.022	0.038	28.329	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	396	THR	0	-0.031	-0.035	32.549	-0.328	-0.328	0.000	0.000	0.000	0.000
34	A	397	VAL	0	-0.011	0.011	29.530	0.223	0.223	0.000	0.000	0.000	0.000
35	A	398	GLY	0	0.046	0.012	31.982	-0.364	-0.364	0.000	0.000	0.000	0.000
36	A	399	ARG	1	0.817	0.906	33.026	-8.057	-8.057	0.000	0.000	0.000	0.000
37	A	400	GLY	0	0.018	0.017	32.200	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	401	GLU	-1	-0.883	-0.922	29.457	10.333	10.333	0.000	0.000	0.000	0.000
39	A	402	VAL	0	-0.014	-0.023	23.359	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	403	VAL	0	0.021	0.014	25.434	0.310	0.310	0.000	0.000	0.000	0.000
41	A	404	THR	0	-0.058	-0.028	19.129	0.506	0.506	0.000	0.000	0.000	0.000
42	A	405	VAL	0	0.016	0.010	22.155	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	406	ARG	1	0.806	0.875	14.510	-18.765	-18.765	0.000	0.000	0.000	0.000
44	A	407	VAL	0	0.015	-0.013	18.768	-0.748	-0.748	0.000	0.000	0.000	0.000
45	A	408	PRO	0	-0.003	0.009	16.932	0.643	0.643	0.000	0.000	0.000	0.000
46	A	409	THR	0	0.002	0.021	14.730	-0.455	-0.455	0.000	0.000	0.000	0.000
47	A	410	HIS	0	-0.018	-0.009	17.570	-0.320	-0.320	0.000	0.000	0.000	0.000
48	A	411	GLU	-1	-0.784	-0.876	17.578	17.168	17.168	0.000	0.000	0.000	0.000
49	A	412	GLU	-1	-0.827	-0.878	20.376	10.994	10.994	0.000	0.000	0.000	0.000
50	A	413	GLY	0	-0.025	-0.019	21.670	-0.661	-0.661	0.000	0.000	0.000	0.000
51	A	414	SER	0	-0.046	-0.019	19.748	0.233	0.233	0.000	0.000	0.000	0.000
52	A	415	TYR	0	-0.013	0.001	19.740	0.273	0.273	0.000	0.000	0.000	0.000
53	A	416	LEU	0	-0.013	0.003	19.746	-0.204	-0.204	0.000	0.000	0.000	0.000
54	A	417	PHE	0	0.004	-0.010	21.770	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	418	TRP	0	0.014	0.003	20.760	0.262	0.262	0.000	0.000	0.000	0.000
56	A	419	GLU	-1	-0.806	-0.875	26.264	8.865	8.865	0.000	0.000	0.000	0.000
57	A	420	PHE	0	-0.015	-0.022	27.143	0.107	0.107	0.000	0.000	0.000	0.000
58	A	421	ALA	0	0.034	0.018	31.079	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	422	THR	0	0.019	0.008	33.310	0.149	0.149	0.000	0.000	0.000	0.000
60	A	423	ASP	-1	-0.784	-0.849	35.965	7.610	7.610	0.000	0.000	0.000	0.000
61	A	424	ASN	0	-0.033	-0.021	39.542	-0.247	-0.247	0.000	0.000	0.000	0.000
62	A	425	TYR	0	0.001	-0.003	37.557	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	426	ASP	-1	-0.653	-0.770	33.869	9.040	9.040	0.000	0.000	0.000	0.000
64	A	427	ILE	0	-0.016	0.006	29.370	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	428	GLY	0	0.025	0.019	27.687	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	429	PHE	0	0.017	0.004	23.826	0.117	0.117	0.000	0.000	0.000	0.000
67	A	430	GLY	0	0.063	0.032	21.530	-0.145	-0.145	0.000	0.000	0.000	0.000
68	A	431	VAL	0	-0.039	-0.008	17.668	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	432	TYR	0	-0.024	-0.028	13.934	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	433	PHE	0	-0.002	0.000	9.845	-1.147	-1.147	0.000	0.000	0.000	0.000
71	A	434	GLU	-1	-0.738	-0.812	10.082	24.096	24.096	0.000	0.000	0.000	0.000
72	A	435	TRP	0	-0.051	-0.039	6.060	-0.679	-0.679	0.000	0.000	0.000	0.000
73	A	436	THR	0	-0.043	-0.057	7.737	4.765	4.765	0.000	0.000	0.000	0.000
74	A	437	ASP	-1	-0.853	-0.919	10.550	24.748	24.748	0.000	0.000	0.000	0.000
75	A	438	SER	0	-0.046	-0.038	12.773	-0.542	-0.542	0.000	0.000	0.000	0.000
76	A	439	PRO	0	-0.025	-0.006	15.990	-0.470	-0.470	0.000	0.000	0.000	0.000
77	A	440	ASN	0	-0.013	-0.001	19.023	-1.121	-1.121	0.000	0.000	0.000	0.000
78	A	441	THR	0	0.020	0.000	19.734	0.609	0.609	0.000	0.000	0.000	0.000
79	A	442	ALA	0	-0.012	-0.005	21.339	-0.237	-0.237	0.000	0.000	0.000	0.000
80	A	443	VAL	0	0.020	0.011	22.123	0.609	0.609	0.000	0.000	0.000	0.000
81	A	444	SER	0	-0.033	-0.026	22.025	-0.144	-0.144	0.000	0.000	0.000	0.000
82	A	445	VAL	0	0.030	0.013	23.169	0.375	0.375	0.000	0.000	0.000	0.000
83	A	446	HIS	0	-0.002	0.015	21.847	0.231	0.231	0.000	0.000	0.000	0.000
84	A	447	VAL	0	0.053	0.019	24.620	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	448	SER	0	-0.004	0.015	23.723	0.142	0.142	0.000	0.000	0.000	0.000
86	A	473	LYS	1	0.884	0.917	1.706	-121.064	-122.217	12.840	-7.132	-4.556	0.099
87	A	474	PRO	0	-0.013	0.005	6.189	6.584	6.584	0.000	0.000	0.000	0.000
88	A	475	LEU	0	0.030	0.017	3.160	-1.780	-1.423	0.017	-0.090	-0.284	0.000
89	A	476	LEU	0	-0.016	-0.018	6.377	-2.885	-2.885	0.000	0.000	0.000	0.000
90	A	477	ASP	-1	-0.815	-0.894	8.231	26.504	26.504	0.000	0.000	0.000	0.000
91	A	478	GLU	-1	-0.864	-0.932	10.850	14.686	14.686	0.000	0.000	0.000	0.000
92	A	479	ILE	0	-0.062	-0.023	13.429	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	480	VAL	0	-0.033	-0.033	16.664	-0.867	-0.867	0.000	0.000	0.000	0.000
94	A	481	PRO	0	0.035	0.045	19.923	0.192	0.192	0.000	0.000	0.000	0.000
95	A	482	VAL	0	-0.012	-0.021	20.697	-0.576	-0.576	0.000	0.000	0.000	0.000
96	A	483	TYR	0	-0.012	0.001	23.039	-0.293	-0.293	0.000	0.000	0.000	0.000
97	A	484	ARG	1	0.845	0.899	26.565	-9.093	-9.093	0.000	0.000	0.000	0.000
98	A	485	ARG	1	0.861	0.934	24.524	-11.160	-11.160	0.000	0.000	0.000	0.000
99	A	486	ASP	-1	-0.830	-0.915	31.540	8.488	8.488	0.000	0.000	0.000	0.000
100	A	487	CYS	0	-0.064	-0.040	32.377	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	488	HIS	0	-0.056	-0.018	34.503	0.163	0.163	0.000	0.000	0.000	0.000
102	A	489	GLU	-1	-0.906	-0.952	37.837	7.290	7.290	0.000	0.000	0.000	0.000
103	A	490	GLU	-1	-0.893	-0.935	36.306	7.905	7.905	0.000	0.000	0.000	0.000
104	A	491	VAL	0	-0.042	-0.011	32.913	0.156	0.156	0.000	0.000	0.000	0.000
105	A	492	TYR	0	0.032	0.010	29.684	0.088	0.088	0.000	0.000	0.000	0.000
106	A	493	ALA	0	-0.008	-0.014	28.765	0.113	0.113	0.000	0.000	0.000	0.000
107	A	494	GLY	0	0.030	0.000	25.538	0.017	0.017	0.000	0.000	0.000	0.000
108	A	495	SER	0	-0.032	-0.003	23.406	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	496	HIS	0	0.023	0.016	14.767	0.021	0.021	0.000	0.000	0.000	0.000
110	A	497	GLN	0	0.034	0.033	17.943	-0.770	-0.770	0.000	0.000	0.000	0.000
111	A	498	TYR	0	-0.005	-0.014	15.615	0.541	0.541	0.000	0.000	0.000	0.000
112	A	499	PRO	0	-0.019	0.010	11.007	-0.449	-0.449	0.000	0.000	0.000	0.000
113	A	500	GLY	0	0.014	-0.002	10.945	1.141	1.141	0.000	0.000	0.000	0.000
114	A	501	ARG	1	0.770	0.844	11.782	-21.457	-21.457	0.000	0.000	0.000	0.000
115	A	502	GLY	0	0.021	0.007	10.700	2.231	2.231	0.000	0.000	0.000	0.000
116	A	503	VAL	0	-0.068	-0.033	12.223	-1.852	-1.852	0.000	0.000	0.000	0.000
117	A	504	TYR	0	-0.001	-0.009	14.004	0.810	0.810	0.000	0.000	0.000	0.000
118	A	505	LEU	0	-0.040	-0.022	14.284	-0.660	-0.660	0.000	0.000	0.000	0.000
119	A	506	LEU	0	0.032	0.018	17.633	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	507	LYS	1	0.859	0.929	18.863	-15.037	-15.037	0.000	0.000	0.000	0.000
121	A	508	PHE	0	0.049	0.012	22.534	-0.360	-0.360	0.000	0.000	0.000	0.000
122	A	509	ASP	-1	-0.840	-0.901	24.880	11.848	11.848	0.000	0.000	0.000	0.000
123	A	510	ASN	0	0.003	-0.044	27.052	-0.476	-0.476	0.000	0.000	0.000	0.000
124	A	511	SER	0	-0.010	-0.017	27.686	-0.442	-0.442	0.000	0.000	0.000	0.000
125	A	512	TYR	0	-0.095	-0.073	29.944	-0.182	-0.182	0.000	0.000	0.000	0.000
126	A	513	SER	0	-0.072	-0.035	32.448	-0.458	-0.458	0.000	0.000	0.000	0.000
127	A	514	LEU	0	0.060	0.018	35.147	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	515	TRP	0	-0.012	-0.012	37.397	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	516	ARG	1	0.878	0.944	38.047	-7.589	-7.589	0.000	0.000	0.000	0.000
130	A	517	SER	0	0.089	0.059	35.643	0.239	0.239	0.000	0.000	0.000	0.000
131	A	518	LYS	1	0.765	0.885	33.403	-9.248	-9.248	0.000	0.000	0.000	0.000
132	A	519	SER	0	0.005	-0.006	34.353	0.243	0.243	0.000	0.000	0.000	0.000
133	A	520	VAL	0	-0.029	-0.029	29.692	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	521	TYR	0	-0.033	-0.027	32.788	0.081	0.081	0.000	0.000	0.000	0.000
135	A	522	TYR	0	-0.068	-0.058	27.150	0.340	0.340	0.000	0.000	0.000	0.000
136	A	523	ARG	1	0.931	0.959	29.567	-9.555	-9.555	0.000	0.000	0.000	0.000
137	A	524	VAL	0	0.009	-0.003	24.250	0.218	0.218	0.000	0.000	0.000	0.000
138	A	525	TYR	0	-0.021	-0.006	25.740	-0.298	-0.298	0.000	0.000	0.000	0.000
139	A	526	TYR	0	0.016	0.022	22.759	0.235	0.235	0.000	0.000	0.000	0.000
140	A	527	THR	0	-0.003	-0.003	24.000	-0.481	-0.481	0.000	0.000	0.000	0.000
141	A	528	ARG	1	0.844	0.892	23.724	-10.560	-10.560	0.000	0.000	0.000	0.000

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