FMO DATABASE

FMODB ID: 63Q9Z

Calculation Name: 2JEE-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-372570.275698
FMO2-HF: Nuclear repulsion	339362.052925
FMO2-HF: Total energy	-33208.222773
FMO2-MP2: Total energy	-33303.938756

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
0.91	1.729	-0.005	-0.361	-0.453	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	4	SER	0	0.045	0.039	3.841	0.975	1.794	-0.005	-0.361	-0.453	-0.001
4	A	5	LEU	0	0.000	-0.008	6.674	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.909	-0.961	9.479	-0.395	-0.395	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.039	-0.022	7.112	0.034	0.034	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.010	-0.010	8.560	0.079	0.079	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.850	-0.916	10.112	-0.224	-0.224	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.934	0.976	13.135	0.444	0.444	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.071	-0.047	10.264	0.054	0.054	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.909	-0.952	13.907	-0.264	-0.264	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.026	0.015	15.669	0.050	0.050	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.915	0.942	16.847	0.351	0.351	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.008	0.001	16.339	0.027	0.027	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.022	0.024	19.183	0.034	0.034	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.056	0.037	21.867	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.028	0.009	21.947	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.059	0.000	22.364	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.967	-0.977	25.028	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.068	-0.048	27.089	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.018	-0.005	25.812	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.035	-0.021	28.938	0.011	0.011	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.027	0.041	31.264	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.014	-0.001	31.242	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.024	0.013	33.410	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.067	-0.037	35.174	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.880	-0.948	36.798	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.075	-0.034	36.580	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.936	-0.980	39.273	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.901	-0.944	41.093	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.045	-0.027	42.318	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.905	0.953	41.670	0.049	0.049	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.940	-0.964	45.149	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.951	0.972	47.175	0.039	0.039	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.076	-0.033	48.338	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.047	0.014	49.097	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.013	0.006	51.397	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.005	-0.015	52.374	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.042	-0.008	53.865	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.011	0.006	55.563	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.948	-0.975	57.468	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.019	-0.025	58.385	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.013	0.009	59.662	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.002	-0.017	61.809	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.003	0.012	63.341	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.001	-0.007	63.328	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.019	0.007	65.789	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.025	0.028	67.682	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.931	0.945	66.595	0.021	0.021	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.956	-0.968	69.235	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.999	-0.999	71.880	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.039	-0.014	73.176	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.962	-0.987	74.327	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.957	0.987	74.830	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.873	-0.938	78.289	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.083	-0.050	79.156	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.027	0.002	79.974	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.009	0.019	82.596	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.018	-0.001	83.225	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.940	0.966	85.008	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.922	-0.951	86.923	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.060	0.029	88.588	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.089	-0.055	88.832	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.033	-0.008	90.572	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.034	0.043	92.683	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.056	-0.049	93.286	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.024	0.001	94.656	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.889	-0.941	96.625	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.895	0.971	98.950	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.027	-0.028	99.033	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.021	0.001	101.232	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.000	0.002	103.033	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.114	-0.078	102.719	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.014	0.006	103.614	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.119	0.074	107.215	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.902	0.939	109.224	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.084	-0.037	109.676	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.950	-0.974	109.309	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.984	-0.978	112.799	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	NME	0	-0.068	-0.027	115.822	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )