FMO DATABASE

FMODB ID: N9V8Q

Calculation Name: 3TNU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TNU

Chain ID: B

ChEMBL ID:

UniProt ID: P02533

Base Structure: X-ray

Registration Date: 2023-06-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-454853.115614
FMO2-HF: Nuclear repulsion	415660.672598
FMO2-HF: Total energy	-39192.443016
FMO2-MP2: Total energy	-39304.244088

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(B:382:THR)

Summations of interaction energy for fragment #1(B:382:THR)

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.
-24.168	-21.754	15.79	-9.376	-8.828	-0.085

Interaction energy analysis for fragmet #1(B:382:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.003

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	B	384	HIS	0	-0.026	-0.006	3.107	-1.699	0.269	-0.001	-0.919	-1.048	0.004
4	B	385	GLU	-1	-0.727	-0.873	1.916	-25.754	-26.337	15.613	-8.103	-6.927	-0.089
5	B	386	ILE	0	-0.004	-0.003	2.855	1.066	2.095	0.178	-0.354	-0.853	0.000
6	B	387	SER	0	-0.055	-0.028	5.593	1.009	1.009	0.000	0.000	0.000	0.000
7	B	388	GLU	-1	-0.920	-0.959	7.341	-1.912	-1.912	0.000	0.000	0.000	0.000
8	B	389	MET	0	0.007	-0.002	4.993	0.548	0.548	0.000	0.000	0.000	0.000
9	B	390	ASN	0	0.019	0.009	9.302	0.268	0.268	0.000	0.000	0.000	0.000
10	B	391	ARG	1	0.961	0.988	10.520	0.989	0.989	0.000	0.000	0.000	0.000
11	B	392	MET	0	0.022	0.025	12.240	0.133	0.133	0.000	0.000	0.000	0.000
12	B	393	ILE	0	0.021	0.011	11.798	0.109	0.109	0.000	0.000	0.000	0.000
13	B	394	GLN	0	-0.022	-0.011	15.187	0.030	0.030	0.000	0.000	0.000	0.000
14	B	395	ARG	1	0.908	0.939	14.795	0.775	0.775	0.000	0.000	0.000	0.000
15	B	396	LEU	0	0.054	0.027	15.821	0.048	0.048	0.000	0.000	0.000	0.000
16	B	397	ARG	1	0.847	0.924	19.171	0.260	0.260	0.000	0.000	0.000	0.000
17	B	398	ALA	0	0.015	0.004	21.143	0.032	0.032	0.000	0.000	0.000	0.000
18	B	399	GLU	-1	-0.930	-0.961	22.464	-0.348	-0.348	0.000	0.000	0.000	0.000
19	B	400	ILE	0	0.001	0.001	21.568	0.030	0.030	0.000	0.000	0.000	0.000
20	B	401	ASP	-1	-0.784	-0.892	25.056	-0.146	-0.146	0.000	0.000	0.000	0.000
21	B	402	ASN	0	-0.011	-0.001	26.860	0.033	0.033	0.000	0.000	0.000	0.000
22	B	403	VAL	0	0.062	0.025	27.434	0.016	0.016	0.000	0.000	0.000	0.000
23	B	404	LYS	1	0.873	0.935	27.094	0.161	0.161	0.000	0.000	0.000	0.000
24	B	405	LYS	1	0.894	0.945	29.165	0.167	0.167	0.000	0.000	0.000	0.000
25	B	406	GLN	0	0.010	0.016	30.512	0.003	0.003	0.000	0.000	0.000	0.000
26	B	407	CYS	0	-0.005	-0.007	32.477	0.005	0.005	0.000	0.000	0.000	0.000
27	B	408	ALA	0	0.007	0.006	35.361	0.008	0.008	0.000	0.000	0.000	0.000
28	B	409	ASN	0	-0.030	-0.030	36.828	0.013	0.013	0.000	0.000	0.000	0.000
29	B	410	LEU	0	-0.012	0.000	36.406	0.004	0.004	0.000	0.000	0.000	0.000
30	B	411	GLN	0	-0.010	-0.006	39.027	0.007	0.007	0.000	0.000	0.000	0.000
31	B	412	ASN	0	-0.012	-0.002	41.365	0.007	0.007	0.000	0.000	0.000	0.000
32	B	413	ALA	0	0.035	0.020	42.980	0.004	0.004	0.000	0.000	0.000	0.000
33	B	414	ILE	0	-0.034	-0.010	42.054	0.002	0.002	0.000	0.000	0.000	0.000
34	B	415	ALA	0	0.070	0.040	45.729	0.004	0.004	0.000	0.000	0.000	0.000
35	B	416	ASP	-1	-0.918	-0.971	46.633	-0.072	-0.072	0.000	0.000	0.000	0.000
36	B	417	ALA	0	-0.092	-0.060	48.575	0.003	0.003	0.000	0.000	0.000	0.000
37	B	418	GLU	-1	-0.914	-0.955	49.006	-0.070	-0.070	0.000	0.000	0.000	0.000
38	B	419	GLN	0	-0.038	-0.016	51.849	0.003	0.003	0.000	0.000	0.000	0.000
39	B	420	ARG	1	0.937	0.976	49.023	0.077	0.077	0.000	0.000	0.000	0.000
40	B	421	GLY	0	0.014	0.010	54.250	0.002	0.002	0.000	0.000	0.000	0.000
41	B	422	GLU	-1	-0.764	-0.869	55.886	-0.050	-0.050	0.000	0.000	0.000	0.000
42	B	423	LEU	0	-0.027	0.016	57.715	0.003	0.003	0.000	0.000	0.000	0.000
43	B	424	ALA	0	0.058	0.027	59.079	0.002	0.002	0.000	0.000	0.000	0.000
44	B	425	LEU	0	-0.013	-0.011	58.197	0.001	0.001	0.000	0.000	0.000	0.000
45	B	426	LYS	1	0.810	0.888	59.789	0.050	0.050	0.000	0.000	0.000	0.000
46	B	427	ASP	-1	-0.859	-0.922	63.476	-0.044	-0.044	0.000	0.000	0.000	0.000
47	B	428	ALA	0	-0.051	-0.027	64.558	0.001	0.001	0.000	0.000	0.000	0.000
48	B	429	ARG	1	0.814	0.876	60.736	0.051	0.051	0.000	0.000	0.000	0.000
49	B	430	ASN	0	0.013	0.009	67.667	0.002	0.002	0.000	0.000	0.000	0.000
50	B	431	LYS	1	1.006	1.009	69.526	0.043	0.043	0.000	0.000	0.000	0.000
51	B	432	LEU	0	-0.033	-0.014	69.749	0.001	0.001	0.000	0.000	0.000	0.000
52	B	433	ALA	0	0.011	0.004	71.973	0.001	0.001	0.000	0.000	0.000	0.000
53	B	434	GLU	-1	-0.902	-0.952	73.366	-0.035	-0.035	0.000	0.000	0.000	0.000
54	B	435	LEU	0	-0.052	-0.028	73.071	0.001	0.001	0.000	0.000	0.000	0.000
55	B	436	GLU	-1	-0.816	-0.917	76.104	-0.035	-0.035	0.000	0.000	0.000	0.000
56	B	437	GLU	-1	-0.946	-0.951	77.852	-0.028	-0.028	0.000	0.000	0.000	0.000
57	B	438	ALA	0	0.008	0.000	79.742	0.001	0.001	0.000	0.000	0.000	0.000
58	B	439	LEU	0	-0.042	-0.020	79.283	0.001	0.001	0.000	0.000	0.000	0.000
59	B	440	GLN	0	-0.053	-0.042	80.014	0.001	0.001	0.000	0.000	0.000	0.000
60	B	441	LYS	1	0.889	0.943	83.716	0.027	0.027	0.000	0.000	0.000	0.000
61	B	442	ALA	0	-0.001	-0.005	84.820	0.001	0.001	0.000	0.000	0.000	0.000
62	B	443	LYS	1	0.846	0.916	80.672	0.034	0.034	0.000	0.000	0.000	0.000
63	B	444	GLN	0	-0.002	-0.005	86.516	0.001	0.001	0.000	0.000	0.000	0.000
64	B	445	ASP	-1	-0.759	-0.863	89.648	-0.025	-0.025	0.000	0.000	0.000	0.000
65	B	446	MET	0	-0.020	0.000	90.120	0.001	0.001	0.000	0.000	0.000	0.000
66	B	447	ALA	0	0.008	0.001	91.751	0.000	0.000	0.000	0.000	0.000	0.000
67	B	448	ARG	1	0.752	0.860	93.610	0.024	0.024	0.000	0.000	0.000	0.000
68	B	449	LEU	0	0.015	0.001	93.273	0.000	0.000	0.000	0.000	0.000	0.000
69	B	450	LEU	0	-0.023	-0.016	93.747	0.000	0.000	0.000	0.000	0.000	0.000
70	B	451	ARG	1	0.879	0.962	96.580	0.023	0.023	0.000	0.000	0.000	0.000
71	B	452	GLU	-1	-0.751	-0.872	99.132	-0.022	-0.022	0.000	0.000	0.000	0.000
72	B	453	TYR	0	-0.010	-0.003	100.516	0.000	0.000	0.000	0.000	0.000	0.000
73	B	454	GLN	0	0.035	0.008	101.456	0.001	0.001	0.000	0.000	0.000	0.000
74	B	455	GLU	-1	-0.932	-0.954	103.208	-0.020	-0.020	0.000	0.000	0.000	0.000
75	B	456	LEU	0	0.007	0.011	105.206	0.000	0.000	0.000	0.000	0.000	0.000
76	B	457	MET	0	-0.019	-0.004	105.690	0.000	0.000	0.000	0.000	0.000	0.000
77	B	458	ASN	0	-0.051	-0.044	107.451	0.001	0.001	0.000	0.000	0.000	0.000
78	B	459	THR	0	-0.011	-0.017	109.863	0.000	0.000	0.000	0.000	0.000	0.000
79	B	460	LYS	1	0.801	0.889	110.617	0.019	0.019	0.000	0.000	0.000	0.000
80	B	461	LEU	0	-0.006	-0.015	110.355	0.000	0.000	0.000	0.000	0.000	0.000
81	B	462	ALA	0	-0.003	0.003	113.940	0.000	0.000	0.000	0.000	0.000	0.000
82	B	463	LEU	0	0.046	0.021	114.994	0.000	0.000	0.000	0.000	0.000	0.000
83	B	464	ASP	-1	-0.810	-0.883	114.736	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	465	VAL	0	-0.023	-0.008	118.130	0.000	0.000	0.000	0.000	0.000	0.000
85	B	466	GLU	-1	-0.830	-0.880	120.728	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	467	ILE	0	0.002	0.008	118.739	0.000	0.000	0.000	0.000	0.000	0.000
87	B	468	ALA	0	-0.059	-0.027	121.869	0.000	0.000	0.000	0.000	0.000	0.000
88	B	469	THR	0	-0.084	-0.059	123.732	0.000	0.000	0.000	0.000	0.000	0.000
89	B	470	TYR	0	-0.006	-0.045	124.013	0.000	0.000	0.000	0.000	0.000	0.000
90	B	471	ARG	1	0.925	0.980	121.032	0.017	0.017	0.000	0.000	0.000	0.000
91	B	472	LYS	1	0.952	0.967	125.922	0.016	0.016	0.000	0.000	0.000	0.000
92	B	473	LEU	0	-0.059	-0.017	130.521	0.000	0.000	0.000	0.000	0.000	0.000
93	B	474	LEU	0	-0.035	-0.014	129.802	0.000	0.000	0.000	0.000	0.000	0.000
94	B	475	GLU	-1	-0.971	-0.981	128.743	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	476	GLY	0	-0.035	-0.009	133.524	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:382:THR)