FMO DATABASE

FMODB ID: N9LKQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1368251.079369
FMO2-HF: Nuclear repulsion	1311389.174104
FMO2-HF: Total energy	-56861.905265
FMO2-MP2: Total energy	-57030.834226

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.
18.706	20.682	0.398	-1.108	-1.267	0.003

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 : -0.984 / 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	0.026	0.006	3.790	-2.948	-1.424	-0.004	-0.856	-0.664	0.003
4	A	367	PRO	0	-0.009	0.022	5.252	-1.227	-1.227	0.000	0.000	0.000	0.000
5	A	368	VAL	0	-0.013	-0.010	8.037	-1.149	-1.149	0.000	0.000	0.000	0.000
6	A	369	ILE	0	-0.006	-0.009	9.399	-0.369	-0.369	0.000	0.000	0.000	0.000
7	A	370	ALA	0	0.003	0.015	13.252	-0.511	-0.511	0.000	0.000	0.000	0.000
8	A	371	ALA	0	0.042	0.015	16.948	0.247	0.247	0.000	0.000	0.000	0.000
9	A	372	PRO	0	-0.014	0.001	18.541	-0.201	-0.201	0.000	0.000	0.000	0.000
10	A	373	SER	0	-0.043	-0.015	20.918	-0.423	-0.423	0.000	0.000	0.000	0.000
11	A	374	MET	0	-0.036	-0.030	23.380	0.163	0.163	0.000	0.000	0.000	0.000
12	A	375	TRP	0	-0.050	-0.010	26.715	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	376	THR	0	0.016	0.011	30.453	0.172	0.172	0.000	0.000	0.000	0.000
14	A	377	ARG	1	0.819	0.898	33.278	-8.148	-8.148	0.000	0.000	0.000	0.000
15	A	378	PRO	0	0.112	0.050	36.407	0.036	0.036	0.000	0.000	0.000	0.000
16	A	379	GLN	0	-0.024	0.008	38.824	0.017	0.017	0.000	0.000	0.000	0.000
17	A	380	ILE	0	0.054	0.009	37.588	0.064	0.064	0.000	0.000	0.000	0.000
18	A	381	LYS	1	0.817	0.885	39.512	-6.351	-6.351	0.000	0.000	0.000	0.000
19	A	382	ASP	-1	-0.890	-0.950	41.696	6.916	6.916	0.000	0.000	0.000	0.000
20	A	383	PHE	0	-0.040	-0.004	32.462	0.025	0.025	0.000	0.000	0.000	0.000
21	A	384	LYS	1	0.878	0.939	37.814	-7.274	-7.274	0.000	0.000	0.000	0.000
22	A	385	GLU	-1	-0.795	-0.877	39.075	6.484	6.484	0.000	0.000	0.000	0.000
23	A	386	LYS	1	0.865	0.927	38.827	-6.943	-6.943	0.000	0.000	0.000	0.000
24	A	387	ILE	0	-0.025	0.002	34.297	0.021	0.021	0.000	0.000	0.000	0.000
25	A	388	GLN	0	0.033	0.004	36.865	0.014	0.014	0.000	0.000	0.000	0.000
26	A	389	GLN	0	-0.149	-0.058	39.151	-0.189	-0.189	0.000	0.000	0.000	0.000
27	A	390	ASP	-1	-0.869	-0.941	34.311	8.309	8.309	0.000	0.000	0.000	0.000
28	A	391	ALA	0	0.001	-0.003	36.411	0.094	0.094	0.000	0.000	0.000	0.000
29	A	392	ASP	-1	-0.891	-0.931	32.324	8.867	8.867	0.000	0.000	0.000	0.000
30	A	393	SER	0	-0.100	-0.040	31.958	0.365	0.365	0.000	0.000	0.000	0.000
31	A	394	VAL	0	-0.047	-0.034	33.067	0.007	0.007	0.000	0.000	0.000	0.000
32	A	395	ILE	0	-0.007	0.012	28.647	0.037	0.037	0.000	0.000	0.000	0.000
33	A	396	THR	0	-0.021	-0.019	32.809	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	397	VAL	0	-0.017	0.000	29.521	0.150	0.150	0.000	0.000	0.000	0.000
35	A	398	GLY	0	0.067	0.033	32.076	-0.280	-0.280	0.000	0.000	0.000	0.000
36	A	399	ARG	1	0.878	0.936	32.726	-7.527	-7.527	0.000	0.000	0.000	0.000
37	A	400	GLY	0	0.010	0.008	31.938	0.020	0.020	0.000	0.000	0.000	0.000
38	A	401	GLU	-1	-0.924	-0.948	29.305	9.515	9.515	0.000	0.000	0.000	0.000
39	A	402	VAL	0	-0.016	-0.015	23.228	0.016	0.016	0.000	0.000	0.000	0.000
40	A	403	VAL	0	0.015	0.009	25.783	0.158	0.158	0.000	0.000	0.000	0.000
41	A	404	THR	0	-0.042	-0.019	19.246	0.385	0.385	0.000	0.000	0.000	0.000
42	A	405	VAL	0	0.022	0.016	22.459	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	406	ARG	1	0.816	0.893	14.853	-15.831	-15.831	0.000	0.000	0.000	0.000
44	A	407	VAL	0	0.018	-0.004	19.032	-0.499	-0.499	0.000	0.000	0.000	0.000
45	A	408	PRO	0	-0.006	0.008	17.253	0.556	0.556	0.000	0.000	0.000	0.000
46	A	409	THR	0	0.006	0.018	15.057	-0.315	-0.315	0.000	0.000	0.000	0.000
47	A	410	HIS	0	0.002	-0.008	17.871	-0.279	-0.279	0.000	0.000	0.000	0.000
48	A	411	GLU	-1	-0.844	-0.929	17.727	15.970	15.970	0.000	0.000	0.000	0.000
49	A	412	GLU	-1	-0.882	-0.939	20.656	10.478	10.478	0.000	0.000	0.000	0.000
50	A	413	GLY	0	-0.038	-0.015	21.764	-0.527	-0.527	0.000	0.000	0.000	0.000
51	A	414	SER	0	-0.064	-0.036	20.087	0.317	0.317	0.000	0.000	0.000	0.000
52	A	415	TYR	0	0.004	0.014	19.898	0.388	0.388	0.000	0.000	0.000	0.000
53	A	416	LEU	0	-0.011	0.006	19.777	-0.232	-0.232	0.000	0.000	0.000	0.000
54	A	417	PHE	0	-0.003	-0.010	21.855	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	418	TRP	0	0.014	0.001	20.774	0.162	0.162	0.000	0.000	0.000	0.000
56	A	419	GLU	-1	-0.815	-0.914	26.189	8.435	8.435	0.000	0.000	0.000	0.000
57	A	420	PHE	0	-0.023	-0.026	26.807	0.073	0.073	0.000	0.000	0.000	0.000
58	A	421	ALA	0	0.040	0.020	30.828	-0.131	-0.131	0.000	0.000	0.000	0.000
59	A	422	THR	0	0.000	-0.011	33.026	0.092	0.092	0.000	0.000	0.000	0.000
60	A	423	ASP	-1	-0.826	-0.901	35.653	7.144	7.144	0.000	0.000	0.000	0.000
61	A	424	ASN	0	-0.016	-0.015	39.320	-0.200	-0.200	0.000	0.000	0.000	0.000
62	A	425	TYR	0	-0.030	-0.021	37.012	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	426	ASP	-1	-0.678	-0.785	33.473	8.452	8.452	0.000	0.000	0.000	0.000
64	A	427	ILE	0	-0.020	-0.017	29.303	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	428	GLY	0	0.016	0.016	27.307	0.024	0.024	0.000	0.000	0.000	0.000
66	A	429	PHE	0	0.015	-0.002	23.498	0.059	0.059	0.000	0.000	0.000	0.000
67	A	430	GLY	0	0.047	0.012	21.263	-0.092	-0.092	0.000	0.000	0.000	0.000
68	A	431	VAL	0	-0.055	-0.014	17.312	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	432	TYR	0	0.026	0.020	13.832	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	433	PHE	0	-0.003	0.003	9.922	-0.934	-0.934	0.000	0.000	0.000	0.000
71	A	434	GLU	-1	-0.768	-0.869	10.277	20.058	20.058	0.000	0.000	0.000	0.000
72	A	435	TRP	0	-0.050	-0.033	6.428	-0.294	-0.294	0.000	0.000	0.000	0.000
73	A	436	THR	0	-0.055	-0.052	8.276	2.636	2.636	0.000	0.000	0.000	0.000
74	A	437	ASP	-1	-0.887	-0.943	10.986	22.513	22.513	0.000	0.000	0.000	0.000
75	A	438	SER	0	-0.051	-0.029	13.073	-0.440	-0.440	0.000	0.000	0.000	0.000
76	A	439	PRO	0	-0.027	0.002	16.416	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	440	ASN	0	0.003	0.000	19.455	-0.416	-0.416	0.000	0.000	0.000	0.000
78	A	441	THR	0	0.015	-0.005	20.073	0.466	0.466	0.000	0.000	0.000	0.000
79	A	442	ALA	0	-0.016	-0.017	21.928	-0.259	-0.259	0.000	0.000	0.000	0.000
80	A	443	VAL	0	0.022	0.010	22.660	0.475	0.475	0.000	0.000	0.000	0.000
81	A	444	SER	0	-0.023	-0.015	22.413	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	445	VAL	0	0.035	0.012	23.449	0.326	0.326	0.000	0.000	0.000	0.000
83	A	446	HIS	0	-0.017	0.001	22.330	0.116	0.116	0.000	0.000	0.000	0.000
84	A	447	VAL	0	0.049	0.032	24.778	0.133	0.133	0.000	0.000	0.000	0.000
85	A	448	SER	0	-0.011	0.005	23.749	0.175	0.175	0.000	0.000	0.000	0.000
86	A	473	LYS	1	0.941	0.947	5.302	-40.314	-40.314	0.000	0.000	0.000	0.000
87	A	474	PRO	0	0.008	0.021	7.792	3.193	3.193	0.000	0.000	0.000	0.000
88	A	475	LEU	0	0.032	0.019	2.496	-1.123	-0.671	0.402	-0.252	-0.603	0.000
89	A	476	LEU	0	-0.014	-0.015	6.650	-1.591	-1.591	0.000	0.000	0.000	0.000
90	A	477	ASP	-1	-0.817	-0.889	7.662	24.296	24.296	0.000	0.000	0.000	0.000
91	A	478	GLU	-1	-0.940	-0.986	10.462	13.703	13.703	0.000	0.000	0.000	0.000
92	A	479	ILE	0	-0.056	-0.014	13.154	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	480	VAL	0	-0.029	-0.033	16.180	-0.647	-0.647	0.000	0.000	0.000	0.000
94	A	481	PRO	0	0.054	0.053	19.477	0.095	0.095	0.000	0.000	0.000	0.000
95	A	482	VAL	0	-0.011	-0.022	20.286	-0.501	-0.501	0.000	0.000	0.000	0.000
96	A	483	TYR	0	-0.002	0.009	22.642	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	484	ARG	1	0.839	0.908	26.159	-8.568	-8.568	0.000	0.000	0.000	0.000
98	A	485	ARG	1	0.883	0.952	24.249	-10.425	-10.425	0.000	0.000	0.000	0.000
99	A	486	ASP	-1	-0.790	-0.885	30.997	7.926	7.926	0.000	0.000	0.000	0.000
100	A	487	CYS	0	-0.075	-0.048	31.972	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	488	HIS	0	-0.039	-0.005	34.073	0.111	0.111	0.000	0.000	0.000	0.000
102	A	489	GLU	-1	-0.955	-0.973	37.303	7.046	7.046	0.000	0.000	0.000	0.000
103	A	490	GLU	-1	-0.931	-0.966	36.026	7.541	7.541	0.000	0.000	0.000	0.000
104	A	491	VAL	0	-0.037	-0.012	32.880	0.147	0.147	0.000	0.000	0.000	0.000
105	A	492	TYR	0	0.009	0.006	29.335	0.126	0.126	0.000	0.000	0.000	0.000
106	A	493	ALA	0	0.003	-0.008	28.463	0.064	0.064	0.000	0.000	0.000	0.000
107	A	494	GLY	0	0.024	0.004	25.142	0.013	0.013	0.000	0.000	0.000	0.000
108	A	495	SER	0	-0.031	-0.008	23.492	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	496	HIS	0	0.031	0.029	14.656	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	497	GLN	0	0.021	0.019	18.108	-0.318	-0.318	0.000	0.000	0.000	0.000
111	A	498	TYR	0	-0.007	-0.019	15.809	0.372	0.372	0.000	0.000	0.000	0.000
112	A	499	PRO	0	-0.017	0.009	11.124	-0.216	-0.216	0.000	0.000	0.000	0.000
113	A	500	GLY	0	0.020	0.000	11.222	1.164	1.164	0.000	0.000	0.000	0.000
114	A	501	ARG	1	0.872	0.950	11.862	-20.524	-20.524	0.000	0.000	0.000	0.000
115	A	502	GLY	0	0.021	0.004	10.893	1.775	1.775	0.000	0.000	0.000	0.000
116	A	503	VAL	0	-0.068	-0.031	12.485	-1.402	-1.402	0.000	0.000	0.000	0.000
117	A	504	TYR	0	-0.013	-0.032	14.184	0.609	0.609	0.000	0.000	0.000	0.000
118	A	505	LEU	0	-0.039	-0.026	14.608	-0.613	-0.613	0.000	0.000	0.000	0.000
119	A	506	LEU	0	0.022	0.009	17.766	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	507	LYS	1	0.878	0.937	18.504	-13.870	-13.870	0.000	0.000	0.000	0.000
121	A	508	PHE	0	0.053	0.016	22.311	-0.254	-0.254	0.000	0.000	0.000	0.000
122	A	509	ASP	-1	-0.840	-0.909	24.682	10.793	10.793	0.000	0.000	0.000	0.000
123	A	510	ASN	0	-0.010	-0.028	26.638	-0.356	-0.356	0.000	0.000	0.000	0.000
124	A	511	SER	0	-0.012	-0.017	27.242	-0.353	-0.353	0.000	0.000	0.000	0.000
125	A	512	TYR	0	-0.082	-0.049	29.581	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	513	SER	0	-0.100	-0.044	32.044	-0.390	-0.390	0.000	0.000	0.000	0.000
127	A	514	LEU	0	0.056	0.018	34.870	0.036	0.036	0.000	0.000	0.000	0.000
128	A	515	TRP	0	-0.010	-0.029	37.329	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	516	ARG	1	0.913	0.976	37.904	-7.041	-7.041	0.000	0.000	0.000	0.000
130	A	517	SER	0	0.098	0.052	35.831	0.230	0.230	0.000	0.000	0.000	0.000
131	A	518	LYS	1	0.778	0.889	33.353	-8.565	-8.565	0.000	0.000	0.000	0.000
132	A	519	SER	0	0.024	0.017	34.771	0.147	0.147	0.000	0.000	0.000	0.000
133	A	520	VAL	0	-0.009	-0.007	29.592	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	521	TYR	0	-0.058	-0.053	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	522	TYR	0	-0.006	-0.022	26.673	0.252	0.252	0.000	0.000	0.000	0.000
136	A	523	ARG	1	0.966	0.991	29.643	-8.813	-8.813	0.000	0.000	0.000	0.000
137	A	524	VAL	0	0.008	-0.003	24.091	0.194	0.194	0.000	0.000	0.000	0.000
138	A	525	TYR	0	-0.039	-0.015	25.984	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	526	TYR	0	0.014	0.021	23.131	0.209	0.209	0.000	0.000	0.000	0.000
140	A	527	THR	0	0.003	0.004	24.331	-0.360	-0.360	0.000	0.000	0.000	0.000
141	A	528	ARG	1	0.933	0.957	24.316	-10.030	-10.030	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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