FMO DATABASE

FMODB ID: G6VJ1

Calculation Name: 5LZ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LZ3

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1139547.341047
FMO2-HF: Nuclear repulsion	1088760.269001
FMO2-HF: Total energy	-50787.072047
FMO2-MP2: Total energy	-50938.003523

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:368:VAL)

Summations of interaction energy for fragment #1(A:368:VAL)

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.
-3.693	-0.159	0.06	-1.82	-1.773	0.001

Interaction energy analysis for fragmet #1(A:368:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.002

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	370	ALA	0	0.006	0.019	3.178	-2.428	1.106	0.060	-1.820	-1.773	0.001
4	A	371	ALA	0	0.030	0.005	5.414	0.170	0.170	0.000	0.000	0.000	0.000
5	A	372	PRO	0	-0.011	0.004	7.894	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	373	SER	0	-0.027	-0.004	11.393	0.086	0.086	0.000	0.000	0.000	0.000
7	A	374	MET	0	-0.050	-0.035	14.598	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	375	TRP	0	-0.054	-0.013	17.430	0.014	0.014	0.000	0.000	0.000	0.000
9	A	376	THR	0	0.002	-0.022	21.344	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	377	ARG	1	0.829	0.913	25.027	0.158	0.158	0.000	0.000	0.000	0.000
11	A	378	PRO	0	0.094	0.055	28.382	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	379	GLN	0	-0.022	0.001	31.348	0.000	0.000	0.000	0.000	0.000	0.000
13	A	380	ILE	0	0.033	-0.010	31.888	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	381	LYS	1	0.954	0.967	33.489	0.073	0.073	0.000	0.000	0.000	0.000
15	A	382	ASP	-1	-0.751	-0.866	33.970	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	383	PHE	0	-0.032	-0.014	28.064	0.001	0.001	0.000	0.000	0.000	0.000
17	A	384	LYS	1	0.858	0.925	33.069	0.100	0.100	0.000	0.000	0.000	0.000
18	A	385	GLU	-1	-0.914	-0.940	34.801	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	386	LYS	1	0.775	0.878	32.809	0.119	0.119	0.000	0.000	0.000	0.000
20	A	387	ILE	0	-0.052	-0.020	29.921	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	388	GLN	0	-0.001	-0.013	33.802	0.002	0.002	0.000	0.000	0.000	0.000
22	A	389	GLN	0	-0.098	-0.034	36.973	0.004	0.004	0.000	0.000	0.000	0.000
23	A	390	ASP	-1	-0.854	-0.891	32.660	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	391	ALA	0	0.018	0.016	35.822	0.001	0.001	0.000	0.000	0.000	0.000
25	A	392	ASP	-1	-0.890	-0.939	31.996	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	393	SER	0	-0.067	-0.051	30.329	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	394	VAL	0	-0.016	-0.023	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	395	ILE	0	-0.002	0.023	27.215	0.005	0.005	0.000	0.000	0.000	0.000
29	A	396	THR	0	-0.029	-0.029	31.859	0.005	0.005	0.000	0.000	0.000	0.000
30	A	397	VAL	0	0.001	0.022	28.608	0.002	0.002	0.000	0.000	0.000	0.000
31	A	398	GLY	0	0.060	0.024	31.861	0.005	0.005	0.000	0.000	0.000	0.000
32	A	399	ARG	1	0.857	0.922	32.973	0.059	0.059	0.000	0.000	0.000	0.000
33	A	400	GLY	0	0.024	0.023	31.810	0.002	0.002	0.000	0.000	0.000	0.000
34	A	401	GLU	-1	-0.895	-0.928	30.285	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	402	VAL	0	-0.012	-0.024	24.016	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	403	VAL	0	0.030	0.032	26.642	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	404	THR	0	-0.029	-0.014	20.840	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	405	VAL	0	0.027	0.016	22.368	0.010	0.010	0.000	0.000	0.000	0.000
39	A	406	ARG	1	0.794	0.856	19.684	0.211	0.211	0.000	0.000	0.000	0.000
40	A	407	VAL	0	0.014	0.002	19.297	0.021	0.021	0.000	0.000	0.000	0.000
41	A	408	PRO	0	-0.011	-0.014	18.249	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	409	THR	0	-0.016	0.012	13.113	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	410	HIS	0	0.054	0.027	16.504	0.025	0.025	0.000	0.000	0.000	0.000
44	A	411	GLU	-1	-0.819	-0.901	17.140	-0.274	-0.274	0.000	0.000	0.000	0.000
45	A	412	GLU	-1	-0.906	-0.937	18.057	-0.204	-0.204	0.000	0.000	0.000	0.000
46	A	413	GLY	0	-0.049	-0.033	17.108	0.020	0.020	0.000	0.000	0.000	0.000
47	A	414	SER	0	-0.032	-0.043	12.522	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	415	TYR	0	-0.010	0.011	11.873	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	416	LEU	0	0.000	0.008	14.471	0.077	0.077	0.000	0.000	0.000	0.000
50	A	417	PHE	0	-0.001	-0.016	16.312	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	418	TRP	0	-0.003	-0.004	14.469	0.004	0.004	0.000	0.000	0.000	0.000
52	A	419	GLU	-1	-0.800	-0.867	21.126	-0.181	-0.181	0.000	0.000	0.000	0.000
53	A	420	PHE	0	-0.017	-0.031	21.672	0.004	0.004	0.000	0.000	0.000	0.000
54	A	421	ALA	0	0.029	0.016	26.355	0.003	0.003	0.000	0.000	0.000	0.000
55	A	422	THR	0	0.018	0.011	29.236	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	423	ASP	-1	-0.785	-0.888	31.881	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	424	ASN	0	-0.061	-0.026	35.542	0.005	0.005	0.000	0.000	0.000	0.000
58	A	425	TYR	0	-0.016	-0.014	33.928	0.005	0.005	0.000	0.000	0.000	0.000
59	A	426	ASP	-1	-0.670	-0.763	28.848	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	427	ILE	0	-0.005	-0.007	26.106	0.006	0.006	0.000	0.000	0.000	0.000
61	A	428	GLY	0	0.010	0.015	24.170	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	429	PHE	0	0.019	0.003	18.621	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	430	GLY	0	0.054	0.018	17.510	0.005	0.005	0.000	0.000	0.000	0.000
64	A	431	VAL	0	-0.063	-0.022	14.047	0.009	0.009	0.000	0.000	0.000	0.000
65	A	432	TYR	0	-0.029	-0.025	12.771	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	433	PHE	0	-0.006	-0.008	9.889	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	434	GLU	-1	-0.768	-0.843	11.853	-0.252	-0.252	0.000	0.000	0.000	0.000
68	A	435	TRP	0	-0.031	-0.024	6.049	0.062	0.062	0.000	0.000	0.000	0.000
69	A	436	THR	0	-0.036	-0.015	12.636	0.078	0.078	0.000	0.000	0.000	0.000
70	A	474	PRO	0	0.017	0.006	16.445	0.002	0.002	0.000	0.000	0.000	0.000
71	A	475	LEU	0	-0.024	-0.011	8.926	0.022	0.022	0.000	0.000	0.000	0.000
72	A	476	LEU	0	-0.009	-0.015	12.287	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	477	ASP	-1	-0.826	-0.899	6.681	-0.809	-0.809	0.000	0.000	0.000	0.000
74	A	478	GLU	-1	-0.885	-0.948	9.343	-0.266	-0.266	0.000	0.000	0.000	0.000
75	A	479	ILE	0	-0.051	-0.010	8.686	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	480	VAL	0	-0.036	-0.028	10.516	0.025	0.025	0.000	0.000	0.000	0.000
77	A	481	PRO	0	0.055	0.054	13.022	0.021	0.021	0.000	0.000	0.000	0.000
78	A	482	VAL	0	-0.006	-0.023	15.434	0.006	0.006	0.000	0.000	0.000	0.000
79	A	483	TYR	0	0.004	0.016	17.209	0.020	0.020	0.000	0.000	0.000	0.000
80	A	484	ARG	1	0.813	0.879	21.476	0.088	0.088	0.000	0.000	0.000	0.000
81	A	485	ARG	1	0.884	0.956	17.979	0.209	0.209	0.000	0.000	0.000	0.000
82	A	486	ASP	-1	-0.859	-0.924	25.364	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	487	CYS	0	-0.050	-0.035	26.611	0.000	0.000	0.000	0.000	0.000	0.000
84	A	488	HIS	0	-0.047	-0.027	28.628	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	489	GLU	-1	-0.912	-0.953	31.360	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	490	GLU	-1	-0.893	-0.939	28.484	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	491	VAL	0	-0.063	-0.024	26.649	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	492	TYR	0	0.031	0.010	22.391	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	493	ALA	0	-0.010	-0.012	21.967	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	494	GLY	0	0.026	0.008	17.768	0.006	0.006	0.000	0.000	0.000	0.000
91	A	495	SER	0	-0.034	-0.006	15.681	0.001	0.001	0.000	0.000	0.000	0.000
92	A	496	HIS	0	0.044	0.020	7.952	0.161	0.161	0.000	0.000	0.000	0.000
93	A	497	GLN	0	-0.004	0.003	7.463	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	498	TYR	0	0.002	-0.001	9.103	-0.178	-0.178	0.000	0.000	0.000	0.000
95	A	499	PRO	0	-0.008	0.015	5.987	-0.205	-0.205	0.000	0.000	0.000	0.000
96	A	500	GLY	0	0.024	-0.005	6.407	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	501	ARG	1	0.805	0.898	9.171	0.385	0.385	0.000	0.000	0.000	0.000
98	A	502	GLY	0	0.053	0.014	12.836	0.014	0.014	0.000	0.000	0.000	0.000
99	A	503	VAL	0	-0.066	-0.027	14.079	0.033	0.033	0.000	0.000	0.000	0.000
100	A	504	TYR	0	0.018	-0.004	11.528	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	505	LEU	0	-0.045	-0.019	15.817	0.066	0.066	0.000	0.000	0.000	0.000
102	A	506	LEU	0	0.033	0.007	17.412	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	507	LYS	1	0.883	0.945	18.564	0.226	0.226	0.000	0.000	0.000	0.000
104	A	508	PHE	0	0.047	0.017	21.075	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	509	ASP	-1	-0.853	-0.901	23.299	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	510	ASN	0	0.012	-0.041	25.283	0.003	0.003	0.000	0.000	0.000	0.000
107	A	511	SER	0	-0.027	-0.023	26.644	0.012	0.012	0.000	0.000	0.000	0.000
108	A	512	TYR	0	-0.079	-0.060	27.846	0.006	0.006	0.000	0.000	0.000	0.000
109	A	513	SER	0	-0.088	-0.042	30.594	0.008	0.008	0.000	0.000	0.000	0.000
110	A	514	LEU	0	0.061	0.015	33.503	0.000	0.000	0.000	0.000	0.000	0.000
111	A	515	TRP	0	-0.005	-0.018	36.689	0.002	0.002	0.000	0.000	0.000	0.000
112	A	516	ARG	1	0.898	0.968	35.887	0.064	0.064	0.000	0.000	0.000	0.000
113	A	517	SER	0	0.074	0.042	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	518	LYS	1	0.766	0.873	30.974	0.103	0.103	0.000	0.000	0.000	0.000
115	A	519	SER	0	0.025	0.013	32.855	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	520	VAL	0	-0.030	-0.013	27.361	0.000	0.000	0.000	0.000	0.000	0.000
117	A	521	TYR	0	-0.022	-0.031	30.415	0.002	0.002	0.000	0.000	0.000	0.000
118	A	522	TYR	0	-0.046	-0.041	25.012	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	523	ARG	1	0.888	0.929	25.953	0.165	0.165	0.000	0.000	0.000	0.000
120	A	524	VAL	0	-0.010	0.001	21.774	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	525	TYR	0	-0.044	-0.047	21.556	0.021	0.021	0.000	0.000	0.000	0.000
122	A	526	TYR	0	-0.002	-0.007	18.442	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	527	THR	0	0.016	0.019	17.274	0.033	0.033	0.000	0.000	0.000	0.000
124	A	528	ARG	1	0.911	0.969	16.746	0.139	0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:368:VAL)