FMO DATABASE

FMODB ID: 4JQKN

Calculation Name: 3HTU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HTU

Chain ID: A

ChEMBL ID:

UniProt ID: Q96FZ7

Base Structure: X-ray

Registration Date: 2023-09-22

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-497928.756398
FMO2-HF: Nuclear repulsion	467935.585521
FMO2-HF: Total energy	-29993.170876
FMO2-MP2: Total energy	-30082.923255

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:102:ARG)

Summations of interaction energy for fragment #1(A:102:ARG)

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.
-321.062	-314.843	44.943	-22.302	-28.859	-0.235

Interaction energy analysis for fragmet #1(A:102:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.895

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	104	PRO	0	0.047	0.019	3.246	-6.674	-3.556	0.084	-1.672	-1.529	0.003
4	A	105	GLU	-1	-0.756	-0.887	5.967	-29.908	-29.908	0.000	0.000	0.000	0.000
5	A	106	GLU	-1	-0.884	-0.927	2.215	-51.515	-49.451	5.206	-2.946	-4.324	-0.033
6	A	107	TRP	0	0.089	0.026	2.118	-19.353	-15.412	10.985	-4.168	-10.758	-0.053
7	A	108	GLY	0	0.044	0.030	4.208	2.523	2.629	0.001	-0.020	-0.088	0.000
8	A	109	LYS	1	0.931	0.956	6.109	32.160	32.160	0.000	0.000	0.000	0.000
9	A	110	LEU	0	-0.059	-0.010	2.684	2.078	2.923	1.684	-0.552	-1.976	0.001
10	A	111	ILE	0	0.061	0.040	6.763	3.314	3.314	0.000	0.000	0.000	0.000
11	A	112	TYR	0	0.038	0.019	9.715	2.603	2.603	0.000	0.000	0.000	0.000
12	A	113	GLN	0	-0.092	-0.058	7.429	3.955	3.955	0.000	0.000	0.000	0.000
13	A	114	TRP	0	0.022	0.025	10.360	1.730	1.730	0.000	0.000	0.000	0.000
14	A	115	VAL	0	-0.004	0.001	12.002	1.744	1.744	0.000	0.000	0.000	0.000
15	A	116	SER	0	-0.054	-0.029	14.820	1.724	1.724	0.000	0.000	0.000	0.000
16	A	117	ARG	1	0.819	0.902	9.821	26.917	26.917	0.000	0.000	0.000	0.000
17	A	118	SER	0	0.014	0.009	14.984	-0.409	-0.409	0.000	0.000	0.000	0.000
18	A	119	GLY	0	0.052	0.033	16.356	0.918	0.918	0.000	0.000	0.000	0.000
19	A	120	GLN	0	-0.029	-0.020	17.725	0.105	0.105	0.000	0.000	0.000	0.000
20	A	121	ASN	0	-0.037	-0.017	20.211	0.938	0.938	0.000	0.000	0.000	0.000
21	A	122	ASN	0	0.002	0.023	20.310	1.132	1.132	0.000	0.000	0.000	0.000
22	A	123	SER	0	0.003	-0.003	20.538	-0.454	-0.454	0.000	0.000	0.000	0.000
23	A	124	VAL	0	-0.061	-0.049	20.885	-0.177	-0.177	0.000	0.000	0.000	0.000
24	A	125	PHE	0	0.039	0.030	17.772	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	126	THR	0	-0.022	-0.050	19.692	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	127	LEU	0	-0.052	-0.039	15.256	-0.871	-0.871	0.000	0.000	0.000	0.000
27	A	128	TYR	0	0.011	0.014	15.362	-1.012	-1.012	0.000	0.000	0.000	0.000
28	A	129	GLU	-1	-0.784	-0.869	15.626	-16.556	-16.556	0.000	0.000	0.000	0.000
29	A	130	LEU	0	-0.019	-0.011	12.678	-0.667	-0.667	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.003	-0.006	10.138	-1.961	-1.961	0.000	0.000	0.000	0.000
31	A	132	ASN	0	-0.067	-0.017	11.880	-0.904	-0.904	0.000	0.000	0.000	0.000
32	A	133	GLY	0	0.029	0.021	14.744	1.419	1.419	0.000	0.000	0.000	0.000
33	A	134	GLU	-1	-0.888	-0.950	15.340	-15.397	-15.397	0.000	0.000	0.000	0.000
34	A	135	ASP	-1	-0.954	-0.974	16.228	-17.075	-17.075	0.000	0.000	0.000	0.000
35	A	136	THR	0	-0.051	-0.050	10.747	-1.149	-1.149	0.000	0.000	0.000	0.000
36	A	137	GLU	-1	-0.921	-0.951	11.092	-20.948	-20.948	0.000	0.000	0.000	0.000
37	A	138	ASP	-1	-0.970	-0.979	10.825	-22.930	-22.930	0.000	0.000	0.000	0.000
38	A	139	GLU	-1	-0.957	-0.967	7.626	-36.061	-36.061	0.000	0.000	0.000	0.000
39	A	140	GLU	-1	-0.858	-0.931	1.713	-139.858	-144.394	26.974	-12.597	-9.841	-0.151
40	A	141	PHE	0	-0.054	-0.031	3.563	-10.366	-9.685	0.009	-0.347	-0.343	-0.002
41	A	142	HIS	0	0.035	0.039	5.877	3.135	3.135	0.000	0.000	0.000	0.000
42	A	143	GLY	0	-0.039	-0.025	7.895	-2.235	-2.235	0.000	0.000	0.000	0.000
43	A	144	LEU	0	-0.087	-0.028	5.863	0.530	0.530	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.769	-0.859	8.621	-23.856	-23.856	0.000	0.000	0.000	0.000
45	A	146	GLU	-1	-0.768	-0.893	10.949	-17.568	-17.568	0.000	0.000	0.000	0.000
46	A	147	ALA	0	-0.010	0.001	12.384	0.324	0.324	0.000	0.000	0.000	0.000
47	A	148	THR	0	-0.063	-0.075	5.800	0.114	0.114	0.000	0.000	0.000	0.000
48	A	149	LEU	0	0.038	0.031	8.473	-1.523	-1.523	0.000	0.000	0.000	0.000
49	A	150	LEU	0	-0.012	-0.010	9.990	0.524	0.524	0.000	0.000	0.000	0.000
50	A	151	ARG	1	0.835	0.917	9.440	19.983	19.983	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.017	0.008	7.004	0.395	0.395	0.000	0.000	0.000	0.000
52	A	153	LEU	0	0.012	0.000	8.803	0.816	0.816	0.000	0.000	0.000	0.000
53	A	154	GLN	0	0.010	0.008	12.326	1.015	1.015	0.000	0.000	0.000	0.000
54	A	155	ALA	0	-0.005	0.007	10.273	1.041	1.041	0.000	0.000	0.000	0.000
55	A	156	LEU	0	0.005	0.000	10.448	0.938	0.938	0.000	0.000	0.000	0.000
56	A	157	GLN	0	0.013	0.023	13.546	0.652	0.652	0.000	0.000	0.000	0.000
57	A	158	GLN	0	-0.067	-0.036	15.403	0.364	0.364	0.000	0.000	0.000	0.000
58	A	159	GLU	-1	-0.879	-0.921	12.633	-20.762	-20.762	0.000	0.000	0.000	0.000
59	A	160	HIS	0	-0.038	-0.021	16.733	0.437	0.437	0.000	0.000	0.000	0.000
60	A	161	LYS	1	0.809	0.903	12.945	21.329	21.329	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.000	-0.005	15.411	-0.320	-0.320	0.000	0.000	0.000	0.000
62	A	163	GLU	-1	-0.852	-0.918	17.472	-12.092	-12.092	0.000	0.000	0.000	0.000
63	A	164	ILE	0	-0.003	-0.007	15.338	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	165	ILE	0	-0.018	0.009	19.140	0.744	0.744	0.000	0.000	0.000	0.000
65	A	166	THR	0	0.005	-0.015	20.296	-0.186	-0.186	0.000	0.000	0.000	0.000
66	A	167	VAL	0	-0.014	0.006	22.354	0.004	0.004	0.000	0.000	0.000	0.000
67	A	168	SER	0	0.003	-0.024	25.073	-0.393	-0.393	0.000	0.000	0.000	0.000
68	A	169	ASP	-1	-0.940	-0.967	26.394	-10.872	-10.872	0.000	0.000	0.000	0.000
69	A	170	GLY	0	0.013	0.003	25.720	0.118	0.118	0.000	0.000	0.000	0.000
70	A	171	ARG	1	0.773	0.891	18.784	14.544	14.544	0.000	0.000	0.000	0.000
71	A	172	GLY	0	0.066	0.009	19.313	-0.277	-0.277	0.000	0.000	0.000	0.000
72	A	173	VAL	0	-0.069	-0.022	15.306	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	174	LYS	1	0.860	0.945	18.593	12.828	12.828	0.000	0.000	0.000	0.000
74	A	175	PHE	0	0.001	-0.009	13.772	-0.713	-0.713	0.000	0.000	0.000	0.000
75	A	176	PHE	0	-0.052	-0.032	18.551	1.174	1.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ARG)