FMO DATABASE

FMODB ID: Z6QLN

Calculation Name: 3BZT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AJ26

Base Structure: X-ray

Registration Date: 2023-09-20

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	101
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-764484.685787
FMO2-HF: Nuclear repulsion	725705.306814
FMO2-HF: Total energy	-38779.378973
FMO2-MP2: Total energy	-38895.455834

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:245:GLN)

Summations of interaction energy for fragment #1(A:245:GLN)

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.
-2.859	-1.184	-0.001	-0.711	-0.962	0.002

Interaction energy analysis for fragmet #1(A:245:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.012

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	247	GLY	0	0.023	0.014	3.871	-2.427	-1.281	-0.008	-0.520	-0.617	0.002
4	A	248	SER	0	-0.031	-0.019	3.383	0.749	1.278	0.007	-0.191	-0.345	0.000
5	A	249	LEU	0	0.007	0.012	5.571	0.196	0.196	0.000	0.000	0.000	0.000
6	A	250	ALA	0	0.024	0.008	8.199	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	251	ASN	0	-0.026	-0.034	8.143	0.037	0.037	0.000	0.000	0.000	0.000
8	A	252	ASN	0	-0.074	-0.038	8.539	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	253	ILE	0	0.041	0.014	11.484	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	254	LYS	1	0.939	0.978	13.582	0.056	0.056	0.000	0.000	0.000	0.000
11	A	255	LYS	1	0.826	0.937	13.461	0.256	0.256	0.000	0.000	0.000	0.000
12	A	256	SER	0	-0.079	-0.110	16.120	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	257	THR	0	0.013	0.012	17.864	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	258	VAL	0	0.013	0.009	21.075	0.003	0.003	0.000	0.000	0.000	0.000
15	A	259	ILE	0	0.013	0.007	17.717	0.019	0.019	0.000	0.000	0.000	0.000
16	A	260	VAL	0	-0.003	0.010	21.112	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	261	LYS	1	0.806	0.884	21.707	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	262	ASN	0	0.046	0.016	23.350	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	263	ALA	0	-0.004	-0.011	24.550	0.032	0.032	0.000	0.000	0.000	0.000
20	A	264	THR	0	0.055	0.026	22.055	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	265	HIS	0	-0.042	-0.028	21.254	0.027	0.027	0.000	0.000	0.000	0.000
22	A	266	ILE	0	-0.036	-0.030	20.030	0.044	0.044	0.000	0.000	0.000	0.000
23	A	267	ALA	0	-0.003	0.004	17.456	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	268	ILE	0	-0.025	-0.014	17.536	0.073	0.073	0.000	0.000	0.000	0.000
25	A	269	CYM	-1	-0.814	-0.821	15.367	0.212	0.212	0.000	0.000	0.000	0.000
26	A	270	LEU	0	0.001	-0.002	17.368	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	271	TYR	0	-0.026	-0.046	17.274	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	272	TYR	0	-0.026	-0.019	19.358	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	273	LYS	1	0.927	0.959	19.562	0.239	0.239	0.000	0.000	0.000	0.000
30	A	274	LEU	0	0.047	0.019	22.787	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	275	GLY	0	0.000	-0.001	24.901	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	276	GLU	-1	-0.834	-0.879	17.207	-0.312	-0.312	0.000	0.000	0.000	0.000
33	A	277	THR	0	0.007	0.002	19.511	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	278	PRO	0	-0.014	0.006	22.153	0.016	0.016	0.000	0.000	0.000	0.000
35	A	279	LEU	0	0.011	0.002	24.043	0.015	0.015	0.000	0.000	0.000	0.000
36	A	280	PRO	0	0.023	0.001	22.734	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	281	LEU	0	-0.003	0.004	15.586	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	282	VAL	0	0.036	0.022	16.097	0.020	0.020	0.000	0.000	0.000	0.000
39	A	283	ILE	0	-0.007	0.009	12.532	0.006	0.006	0.000	0.000	0.000	0.000
40	A	284	GLU	-1	-0.738	-0.880	8.912	1.082	1.082	0.000	0.000	0.000	0.000
41	A	285	THR	0	0.026	0.027	12.756	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	286	GLY	0	0.008	-0.005	13.063	0.212	0.212	0.000	0.000	0.000	0.000
43	A	287	LYS	1	0.891	0.949	15.159	-0.589	-0.589	0.000	0.000	0.000	0.000
44	A	288	ASP	-1	-0.825	-0.905	16.780	0.630	0.630	0.000	0.000	0.000	0.000
45	A	289	ALA	0	0.011	0.018	16.090	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	290	LYS	1	0.843	0.915	9.793	-1.363	-1.363	0.000	0.000	0.000	0.000
47	A	291	ALA	0	-0.021	-0.001	14.381	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	292	LEU	0	0.041	0.010	17.376	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	293	GLN	0	-0.039	-0.019	10.680	0.051	0.051	0.000	0.000	0.000	0.000
50	A	294	ILE	0	0.008	-0.002	13.256	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	295	ILE	0	0.001	0.004	15.543	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	296	LYS	1	0.964	0.983	17.563	-0.526	-0.526	0.000	0.000	0.000	0.000
53	A	297	LEU	0	-0.057	-0.028	11.925	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	298	ALA	0	0.012	0.006	16.377	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	299	GLU	-1	-0.925	-0.971	19.139	0.286	0.286	0.000	0.000	0.000	0.000
56	A	300	LEU	0	-0.088	-0.036	16.106	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	301	TYR	0	-0.074	-0.057	14.041	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	302	ASP	-1	-0.878	-0.921	19.833	0.098	0.098	0.000	0.000	0.000	0.000
59	A	303	ILE	0	-0.044	-0.003	18.264	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	304	PRO	0	0.024	0.015	21.764	0.029	0.029	0.000	0.000	0.000	0.000
61	A	305	VAL	0	-0.015	-0.013	21.735	0.014	0.014	0.000	0.000	0.000	0.000
62	A	306	ILE	0	0.010	0.005	24.228	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	307	GLU	-1	-0.827	-0.908	25.771	0.267	0.267	0.000	0.000	0.000	0.000
64	A	308	ASP	-1	-0.803	-0.911	27.178	0.123	0.123	0.000	0.000	0.000	0.000
65	A	309	ILE	0	0.002	-0.006	27.452	0.012	0.012	0.000	0.000	0.000	0.000
66	A	310	PRO	0	-0.026	-0.025	27.958	0.014	0.014	0.000	0.000	0.000	0.000
67	A	311	LEU	0	0.050	0.041	26.188	0.007	0.007	0.000	0.000	0.000	0.000
68	A	312	ALA	0	0.027	0.021	23.384	0.007	0.007	0.000	0.000	0.000	0.000
69	A	313	ARG	1	0.848	0.911	23.249	-0.202	-0.202	0.000	0.000	0.000	0.000
70	A	314	SER	0	-0.017	-0.004	24.753	0.009	0.009	0.000	0.000	0.000	0.000
71	A	315	LEU	0	0.056	0.022	21.851	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	316	TYR	0	-0.007	-0.010	16.821	0.000	0.000	0.000	0.000	0.000	0.000
73	A	317	LYS	1	0.883	0.946	20.167	-0.163	-0.163	0.000	0.000	0.000	0.000
74	A	318	ASN	0	-0.029	-0.019	22.339	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	319	ILE	0	-0.015	0.017	19.935	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	320	HIS	0	-0.011	-0.006	16.131	0.033	0.033	0.000	0.000	0.000	0.000
77	A	321	LYS	1	0.823	0.902	7.806	-1.013	-1.013	0.000	0.000	0.000	0.000
78	A	322	GLY	0	-0.023	-0.010	13.973	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	323	GLN	0	-0.024	0.004	14.772	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	324	TYR	0	-0.002	-0.011	18.574	0.018	0.018	0.000	0.000	0.000	0.000
81	A	325	ILE	0	-0.027	-0.010	21.512	0.013	0.013	0.000	0.000	0.000	0.000
82	A	326	THR	0	0.029	-0.019	24.037	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	327	GLU	-1	-0.907	-0.971	27.306	0.000	0.000	0.000	0.000	0.000	0.000
84	A	328	ASP	-1	-0.884	-0.918	29.653	0.046	0.046	0.000	0.000	0.000	0.000
85	A	329	PHE	0	-0.039	-0.034	26.544	0.016	0.016	0.000	0.000	0.000	0.000
86	A	330	PHE	0	-0.030	0.002	27.797	0.001	0.001	0.000	0.000	0.000	0.000
87	A	331	GLU	-1	-0.775	-0.867	29.920	0.020	0.020	0.000	0.000	0.000	0.000
88	A	332	PRO	0	-0.028	-0.017	29.554	0.004	0.004	0.000	0.000	0.000	0.000
89	A	333	VAL	0	0.037	0.008	24.451	0.010	0.010	0.000	0.000	0.000	0.000
90	A	334	ALA	0	0.016	0.017	27.530	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	335	GLN	0	-0.041	-0.029	29.695	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	336	LEU	0	-0.013	-0.004	25.223	0.003	0.003	0.000	0.000	0.000	0.000
93	A	337	ILE	0	0.001	-0.005	24.689	0.000	0.000	0.000	0.000	0.000	0.000
94	A	338	ARG	1	0.807	0.874	27.550	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	339	ILE	0	-0.052	-0.017	29.933	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	340	ALA	0	-0.040	-0.011	25.612	0.006	0.006	0.000	0.000	0.000	0.000
97	A	341	ILE	0	-0.041	-0.017	26.342	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	342	ASP	-1	-0.779	-0.875	26.766	0.024	0.024	0.000	0.000	0.000	0.000
99	A	343	LEU	0	-0.103	-0.076	28.520	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	344	ASP	-1	-0.953	-0.967	27.773	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	345	TYR	0	-0.108	-0.044	30.661	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:245:GLN)