FMO DATABASE

FMODB ID: 3QLNL

Calculation Name: 2JEE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JEE

Chain ID: A

ChEMBL ID:

UniProt ID: P0AF36

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:

Apendix: None

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	78
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-369864.822823
FMO2-HF: Nuclear repulsion	336827.546948
FMO2-HF: Total energy	-33037.275874
FMO2-MP2: Total energy	-33132.455814

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-5.856	-1.393	6.833	-3.038	-8.257	-0.007

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.022

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	5	LEU	0	-0.002	-0.009	3.211	-2.869	-0.733	0.051	-1.102	-1.084	-0.002
4	A	6	GLU	-1	-0.908	-0.961	5.227	0.417	0.417	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.043	-0.024	2.214	-1.125	-0.347	2.430	-0.718	-2.490	0.001
6	A	8	PHE	0	0.008	-0.011	2.709	-0.825	0.513	3.962	-1.719	-3.581	-0.005
7	A	9	GLU	-1	-0.849	-0.915	3.719	0.237	-0.210	0.050	0.660	-0.263	-0.001
8	A	10	LYS	1	0.934	0.976	6.830	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.070	-0.046	3.158	-1.217	-0.559	0.340	-0.159	-0.839	0.000
10	A	12	GLU	-1	-0.904	-0.950	6.998	0.093	0.093	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.021	0.013	8.724	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.914	0.942	9.739	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.007	0.002	8.676	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.023	0.025	11.445	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.054	0.036	14.547	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.028	0.009	13.991	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.059	0.000	14.772	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.968	-0.977	17.258	0.028	0.028	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.066	-0.047	19.379	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.019	-0.005	17.788	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.035	-0.021	21.323	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.026	0.041	23.502	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.014	-0.001	23.266	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.025	0.013	25.464	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.067	-0.037	27.259	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.881	-0.949	29.024	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.075	-0.034	28.561	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.937	-0.980	31.367	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.902	-0.945	33.310	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.044	-0.026	34.325	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.905	0.952	33.951	0.020	0.020	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.940	-0.963	37.196	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.950	0.972	39.224	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.075	-0.033	40.324	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.047	0.013	41.262	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.011	0.007	43.479	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.006	-0.015	44.369	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.041	-0.007	45.894	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.010	0.006	47.578	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.949	-0.976	49.498	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.018	-0.025	50.365	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.013	0.009	51.833	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.002	-0.017	53.859	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.001	0.011	55.341	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	GLN	0	0.002	-0.006	55.371	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	HIS	0	0.018	0.007	57.832	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.024	0.028	59.702	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.931	0.945	58.669	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.956	-0.969	61.314	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.997	-0.998	63.889	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.041	-0.014	65.156	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.962	-0.987	66.409	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.957	0.987	66.964	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.873	-0.938	70.296	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.084	-0.051	71.135	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.028	0.003	72.039	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.007	0.018	74.600	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.017	0.000	75.206	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.940	0.966	77.008	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.921	-0.951	78.908	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.061	0.029	80.573	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.091	-0.056	80.832	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.033	-0.008	82.635	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.034	0.043	84.666	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	TRP	0	-0.055	-0.049	85.266	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.023	0.001	86.647	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.888	-0.939	88.612	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.895	0.971	90.929	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.029	-0.030	91.033	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	GLN	0	0.022	0.001	93.273	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.002	0.003	95.028	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.113	-0.078	94.699	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.017	0.005	95.623	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.120	0.075	99.206	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.907	0.942	101.207	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.090	-0.040	101.697	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.948	-0.973	101.321	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-1.051	-1.004	104.824	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)