FMO DATABASE

FMODB ID: Q1G1Y

Calculation Name: 3OFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OFE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8T9B6

Base Structure: X-ray

Registration Date: 2023-06-19

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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-585308.984122
FMO2-HF: Nuclear repulsion	551766.329578
FMO2-HF: Total energy	-33542.654544
FMO2-MP2: Total energy	-33640.073055

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:92:ARG)

Summations of interaction energy for fragment #1(A:92: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.
-164.95	-166.353	30.628	-15.662	-13.563	-0.151

Interaction energy analysis for fragmet #1(A:92:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.899

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

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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	94	LEU	0	-0.014	0.004	3.812	0.341	1.928	-0.025	-0.733	-0.828	0.003
4	A	95	MET	0	-0.032	-0.002	6.700	1.247	1.247	0.000	0.000	0.000	0.000
5	A	96	THR	0	-0.016	-0.011	9.969	0.379	0.379	0.000	0.000	0.000	0.000
6	A	97	PHE	0	0.019	-0.006	13.139	0.567	0.567	0.000	0.000	0.000	0.000
7	A	98	VAL	0	0.038	0.022	16.410	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	99	SER	0	0.017	0.005	19.077	0.617	0.617	0.000	0.000	0.000	0.000
9	A	100	VAL	0	-0.020	-0.001	22.814	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	101	THR	0	-0.005	-0.001	25.844	0.357	0.357	0.000	0.000	0.000	0.000
11	A	102	GLY	0	0.006	0.005	29.136	0.085	0.085	0.000	0.000	0.000	0.000
12	A	103	ASN	0	-0.047	-0.042	31.920	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	104	PRO	0	-0.015	0.014	28.599	0.282	0.282	0.000	0.000	0.000	0.000
14	A	105	THR	0	0.012	-0.017	31.348	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	106	ARG	1	0.879	0.918	24.716	10.897	10.897	0.000	0.000	0.000	0.000
16	A	107	GLU	-1	-0.906	-0.949	27.294	-10.895	-10.895	0.000	0.000	0.000	0.000
17	A	108	GLU	-1	-0.842	-0.892	28.506	-9.836	-9.836	0.000	0.000	0.000	0.000
18	A	109	SER	0	0.018	-0.028	25.094	-0.331	-0.331	0.000	0.000	0.000	0.000
19	A	110	ASP	-1	-0.793	-0.842	23.271	-13.647	-13.647	0.000	0.000	0.000	0.000
20	A	111	THR	0	-0.017	-0.015	23.646	-0.541	-0.541	0.000	0.000	0.000	0.000
21	A	112	ILE	0	-0.020	-0.010	24.491	-0.305	-0.305	0.000	0.000	0.000	0.000
22	A	113	THR	0	-0.001	-0.020	20.086	-0.622	-0.622	0.000	0.000	0.000	0.000
23	A	114	LYS	1	0.906	0.956	19.891	11.638	11.638	0.000	0.000	0.000	0.000
24	A	115	LEU	0	0.010	0.026	20.620	-0.541	-0.541	0.000	0.000	0.000	0.000
25	A	116	TRP	0	0.023	-0.001	19.154	-0.704	-0.704	0.000	0.000	0.000	0.000
26	A	117	GLN	0	-0.001	-0.006	14.780	0.203	0.203	0.000	0.000	0.000	0.000
27	A	118	THR	0	-0.042	-0.029	16.433	-0.987	-0.987	0.000	0.000	0.000	0.000
28	A	119	SER	0	-0.036	-0.008	17.963	-0.362	-0.362	0.000	0.000	0.000	0.000
29	A	120	LEU	0	0.021	0.020	13.248	-0.407	-0.407	0.000	0.000	0.000	0.000
30	A	121	TRP	0	0.001	0.008	12.770	-1.950	-1.950	0.000	0.000	0.000	0.000
31	A	122	ASN	0	-0.061	-0.039	14.331	-0.826	-0.826	0.000	0.000	0.000	0.000
32	A	123	ASN	0	-0.077	-0.040	14.374	0.871	0.871	0.000	0.000	0.000	0.000
33	A	124	HIS	0	-0.030	-0.011	10.345	-1.893	-1.893	0.000	0.000	0.000	0.000
34	A	125	ILE	0	0.003	0.013	9.035	-3.586	-3.586	0.000	0.000	0.000	0.000
35	A	126	GLN	0	-0.013	0.000	9.138	1.442	1.442	0.000	0.000	0.000	0.000
36	A	127	ALA	0	0.004	-0.005	8.855	-3.048	-3.048	0.000	0.000	0.000	0.000
37	A	128	GLU	-1	-0.860	-0.901	9.826	-22.107	-22.107	0.000	0.000	0.000	0.000
38	A	129	ARG	1	0.797	0.874	12.796	14.474	14.474	0.000	0.000	0.000	0.000
39	A	130	TYR	0	-0.039	-0.034	12.410	1.284	1.284	0.000	0.000	0.000	0.000
40	A	131	MET	0	-0.003	0.023	17.759	-0.351	-0.351	0.000	0.000	0.000	0.000
41	A	132	VAL	0	-0.034	-0.021	18.387	0.313	0.313	0.000	0.000	0.000	0.000
42	A	133	ASP	-1	-0.827	-0.889	21.514	-11.766	-11.766	0.000	0.000	0.000	0.000
43	A	134	ASP	-1	-0.798	-0.901	24.829	-10.470	-10.470	0.000	0.000	0.000	0.000
44	A	135	ASN	0	-0.018	0.016	26.397	-0.235	-0.235	0.000	0.000	0.000	0.000
45	A	136	ARG	1	0.849	0.917	20.172	13.144	13.144	0.000	0.000	0.000	0.000
46	A	137	ALA	0	0.031	0.006	19.042	0.228	0.228	0.000	0.000	0.000	0.000
47	A	138	ILE	0	-0.019	-0.011	13.350	-0.323	-0.323	0.000	0.000	0.000	0.000
48	A	139	PHE	0	0.012	0.003	13.060	0.393	0.393	0.000	0.000	0.000	0.000
49	A	140	LEU	0	-0.013	-0.004	7.366	-0.938	-0.938	0.000	0.000	0.000	0.000
50	A	141	PHE	0	0.038	0.016	7.240	0.040	0.040	0.000	0.000	0.000	0.000
51	A	142	LYS	1	0.913	0.939	5.424	23.608	23.608	0.000	0.000	0.000	0.000
52	A	143	ASP	-1	-0.746	-0.821	1.730	-147.012	-153.701	30.344	-13.455	-10.201	-0.153
53	A	144	GLY	0	0.037	-0.003	3.346	5.543	7.012	0.011	-0.660	-0.821	0.001
54	A	145	THR	0	-0.101	-0.070	2.796	11.179	13.284	0.299	-0.810	-1.593	-0.002
55	A	146	GLN	0	0.044	0.008	4.917	5.532	5.657	-0.001	-0.004	-0.120	0.000
56	A	147	ALA	0	-0.025	0.003	7.295	4.464	4.464	0.000	0.000	0.000	0.000
57	A	148	TRP	0	-0.004	-0.023	7.535	2.384	2.384	0.000	0.000	0.000	0.000
58	A	149	ASP	-1	-0.828	-0.904	10.529	-25.065	-25.065	0.000	0.000	0.000	0.000
59	A	150	ALA	0	-0.024	-0.017	11.370	1.944	1.944	0.000	0.000	0.000	0.000
60	A	151	LYS	1	0.752	0.862	13.146	20.754	20.754	0.000	0.000	0.000	0.000
61	A	152	ASP	-1	-0.800	-0.888	15.268	-17.367	-17.367	0.000	0.000	0.000	0.000
62	A	153	PHE	0	0.026	0.024	16.319	1.041	1.041	0.000	0.000	0.000	0.000
63	A	154	LEU	0	-0.007	-0.018	15.492	1.038	1.038	0.000	0.000	0.000	0.000
64	A	155	ILE	0	-0.031	-0.022	19.032	0.753	0.753	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.929	-0.955	21.360	-12.325	-12.325	0.000	0.000	0.000	0.000
66	A	157	GLN	0	-0.115	-0.043	21.348	0.892	0.892	0.000	0.000	0.000	0.000
67	A	158	GLU	-1	-0.881	-0.947	24.223	-10.391	-10.391	0.000	0.000	0.000	0.000
68	A	159	ARG	1	0.864	0.911	26.806	10.216	10.216	0.000	0.000	0.000	0.000
69	A	160	CYS	0	-0.034	0.000	21.065	-0.140	-0.140	0.000	0.000	0.000	0.000
70	A	161	LYS	1	0.924	0.947	24.450	11.317	11.317	0.000	0.000	0.000	0.000
71	A	162	GLY	0	0.060	0.031	22.257	0.317	0.317	0.000	0.000	0.000	0.000
72	A	163	VAL	0	-0.036	-0.015	15.656	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	164	THR	0	-0.048	-0.038	17.035	0.149	0.149	0.000	0.000	0.000	0.000
74	A	165	ILE	0	0.014	-0.010	11.277	-1.021	-1.021	0.000	0.000	0.000	0.000
75	A	166	GLU	-1	-0.894	-0.939	11.207	-20.472	-20.472	0.000	0.000	0.000	0.000
76	A	167	ASN	0	-0.044	-0.045	13.440	1.338	1.338	0.000	0.000	0.000	0.000
77	A	168	LYS	1	0.882	0.966	14.786	19.677	19.677	0.000	0.000	0.000	0.000
78	A	169	GLU	-1	-0.878	-0.923	17.633	-14.721	-14.721	0.000	0.000	0.000	0.000
79	A	170	TYR	0	-0.032	-0.022	15.665	-0.200	-0.200	0.000	0.000	0.000	0.000
80	A	171	PRO	0	-0.011	-0.014	20.691	-0.186	-0.186	0.000	0.000	0.000	0.000
81	A	172	GLY	0	0.021	0.029	23.788	0.276	0.276	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:ARG)