FMO DATABASE

FMODB ID: MN18Z

Calculation Name: 2FQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQ3

Chain ID: A

ChEMBL ID:

UniProt ID: P32591

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-643206.757522
FMO2-HF: Nuclear repulsion	608000.240365
FMO2-HF: Total energy	-35206.517156
FMO2-MP2: Total energy	-35310.919096

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:311:SER)

Summations of interaction energy for fragment #1(A:311:SER)

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.
-4.285	1.507	3.859	-3.531	-6.121	-0.005

Interaction energy analysis for fragmet #1(A:311:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	313	TRP	0	0.005	0.008	2.874	-5.566	-1.877	0.796	-1.515	-2.970	-0.003
4	A	314	PHE	0	-0.007	0.005	2.760	-0.058	0.992	0.475	-0.498	-1.027	0.000
5	A	315	ASN	0	0.025	-0.001	4.240	0.318	0.282	0.000	-0.007	0.043	0.000
6	A	316	LEU	0	0.030	0.015	7.441	0.083	0.083	0.000	0.000	0.000	0.000
7	A	317	GLU	-1	-0.885	-0.941	9.544	-0.677	-0.677	0.000	0.000	0.000	0.000
8	A	318	LYS	1	0.899	0.951	10.356	0.895	0.895	0.000	0.000	0.000	0.000
9	A	319	ILE	0	0.019	0.015	10.564	-0.205	-0.205	0.000	0.000	0.000	0.000
10	A	320	HIS	0	0.024	0.025	7.830	0.104	0.104	0.000	0.000	0.000	0.000
11	A	321	SER	0	0.069	0.018	9.850	0.029	0.029	0.000	0.000	0.000	0.000
12	A	322	ILE	0	0.030	0.013	6.788	0.086	0.086	0.000	0.000	0.000	0.000
13	A	323	GLU	-1	-0.766	-0.852	8.442	-1.972	-1.972	0.000	0.000	0.000	0.000
14	A	324	VAL	0	-0.009	0.005	10.879	0.102	0.102	0.000	0.000	0.000	0.000
15	A	325	GLN	0	-0.042	-0.028	13.695	0.047	0.047	0.000	0.000	0.000	0.000
16	A	326	SER	0	-0.047	-0.028	11.796	0.092	0.092	0.000	0.000	0.000	0.000
17	A	327	LEU	0	-0.051	-0.014	12.575	0.042	0.042	0.000	0.000	0.000	0.000
18	A	328	PRO	0	0.082	0.029	15.772	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	329	GLU	-1	-0.834	-0.888	18.677	-0.446	-0.446	0.000	0.000	0.000	0.000
20	A	330	PHE	0	-0.011	-0.019	16.802	0.022	0.022	0.000	0.000	0.000	0.000
21	A	331	PHE	0	-0.026	-0.007	14.348	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	332	THR	0	0.040	0.027	19.895	0.039	0.039	0.000	0.000	0.000	0.000
23	A	333	ASN	0	-0.014	-0.008	23.286	0.007	0.007	0.000	0.000	0.000	0.000
24	A	334	ARG	1	0.984	0.987	25.257	0.228	0.228	0.000	0.000	0.000	0.000
25	A	335	ILE	0	-0.031	-0.012	24.765	0.017	0.017	0.000	0.000	0.000	0.000
26	A	336	PRO	0	0.045	0.020	25.616	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	337	SER	0	0.009	0.006	26.134	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	338	LYS	1	0.892	0.955	21.811	0.348	0.348	0.000	0.000	0.000	0.000
29	A	339	THR	0	0.077	0.048	21.302	0.003	0.003	0.000	0.000	0.000	0.000
30	A	340	PRO	0	0.071	0.020	17.098	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	341	GLU	-1	-0.861	-0.944	16.951	-0.561	-0.561	0.000	0.000	0.000	0.000
32	A	342	VAL	0	-0.028	-0.005	18.622	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	343	TYR	0	-0.053	-0.055	10.171	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	344	MET	0	-0.005	-0.007	12.892	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	345	ARG	1	0.893	0.970	14.321	0.584	0.584	0.000	0.000	0.000	0.000
36	A	346	TYR	0	0.004	-0.001	16.150	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	347	ARG	1	0.778	0.872	9.011	1.707	1.707	0.000	0.000	0.000	0.000
38	A	348	ASN	0	0.037	0.005	11.150	-0.385	-0.385	0.000	0.000	0.000	0.000
39	A	349	PHE	0	0.010	0.027	12.216	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	350	MET	0	-0.049	-0.015	11.832	0.028	0.028	0.000	0.000	0.000	0.000
41	A	351	VAL	0	0.001	0.003	6.970	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	352	ASN	0	-0.005	-0.016	9.818	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	353	SER	0	-0.021	-0.015	12.099	0.146	0.146	0.000	0.000	0.000	0.000
44	A	354	TYR	0	-0.033	-0.016	8.825	0.036	0.036	0.000	0.000	0.000	0.000
45	A	355	ARG	1	0.942	0.953	4.361	2.954	3.021	-0.001	-0.002	-0.064	0.000
46	A	356	LEU	0	-0.023	0.007	11.182	0.128	0.128	0.000	0.000	0.000	0.000
47	A	357	ASN	0	-0.015	0.002	14.603	0.122	0.122	0.000	0.000	0.000	0.000
48	A	358	PRO	0	0.024	0.014	11.272	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	359	ASN	0	0.023	0.025	13.037	0.024	0.024	0.000	0.000	0.000	0.000
50	A	360	GLU	-1	-0.904	-0.941	15.849	-0.216	-0.216	0.000	0.000	0.000	0.000
51	A	361	TYR	0	-0.010	-0.014	14.044	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	362	PHE	0	0.043	0.017	12.979	0.013	0.013	0.000	0.000	0.000	0.000
53	A	363	SER	0	0.053	0.022	14.579	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	364	VAL	0	0.068	0.026	16.881	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	365	THR	0	-0.028	-0.054	18.237	0.002	0.002	0.000	0.000	0.000	0.000
56	A	366	THR	0	0.031	0.019	18.606	0.026	0.026	0.000	0.000	0.000	0.000
57	A	367	ALA	0	0.014	0.008	16.691	0.001	0.001	0.000	0.000	0.000	0.000
58	A	368	ARG	1	0.891	0.960	18.641	0.337	0.337	0.000	0.000	0.000	0.000
59	A	369	ARG	1	0.927	0.982	21.897	0.272	0.272	0.000	0.000	0.000	0.000
60	A	370	ASN	0	0.023	0.011	20.139	0.053	0.053	0.000	0.000	0.000	0.000
61	A	371	VAL	0	-0.027	0.006	18.335	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	372	SER	0	-0.001	0.013	21.686	0.017	0.017	0.000	0.000	0.000	0.000
63	A	373	GLY	0	0.050	-0.004	22.451	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	374	ASP	-1	-0.889	-0.939	22.945	-0.323	-0.323	0.000	0.000	0.000	0.000
65	A	375	ALA	0	0.061	0.017	21.828	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	376	ALA	0	0.007	0.011	21.194	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	377	ALA	0	0.006	0.001	19.687	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	378	LEU	0	0.008	0.006	17.358	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	379	PHE	0	-0.020	-0.006	16.305	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	380	ARG	1	0.834	0.881	16.066	0.376	0.376	0.000	0.000	0.000	0.000
71	A	381	LEU	0	0.017	0.011	11.854	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	382	HIS	0	-0.011	-0.024	11.709	-0.203	-0.203	0.000	0.000	0.000	0.000
73	A	383	LYS	1	0.962	0.993	11.596	0.300	0.300	0.000	0.000	0.000	0.000
74	A	384	PHE	0	-0.012	-0.008	8.105	0.008	0.008	0.000	0.000	0.000	0.000
75	A	385	LEU	0	0.012	-0.007	7.252	-0.181	-0.181	0.000	0.000	0.000	0.000
76	A	386	THR	0	-0.005	0.002	6.747	-0.383	-0.383	0.000	0.000	0.000	0.000
77	A	387	LYS	1	0.907	0.959	8.273	0.473	0.473	0.000	0.000	0.000	0.000
78	A	388	TRP	0	-0.052	-0.038	5.155	0.443	0.443	0.000	0.000	0.000	0.000
79	A	389	GLY	0	0.035	0.028	3.649	-1.153	-0.844	0.002	-0.142	-0.169	-0.001
80	A	390	LEU	0	-0.086	-0.037	1.869	-2.675	-2.023	2.588	-1.349	-1.892	-0.001
81	A	391	ILE	0	-0.025	-0.017	4.185	0.753	0.814	-0.001	-0.018	-0.042	0.000
82	A	392	ASN	0	-0.026	-0.019	7.675	0.189	0.189	0.000	0.000	0.000	0.000
83	A	393	TYR	0	-0.014	-0.001	5.655	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	394	GLN	0	-0.042	-0.026	8.060	0.130	0.130	0.000	0.000	0.000	0.000
85	A	395	VAL	0	-0.011	0.031	11.285	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:311:SER)