FMO DATABASE

FMODB ID: JQ659

Calculation Name: 2Q8R-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q8R

Chain ID: E

ChEMBL ID:

UniProt ID: Q16627

Base Structure: X-ray

Registration Date: 2023-09-20

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	64
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-393949.113675
FMO2-HF: Nuclear repulsion	365440.058606
FMO2-HF: Total energy	-28509.055069
FMO2-MP2: Total energy	-28588.119323

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(E:1:GLY)

Summations of interaction energy for fragment #1(E:1:GLY)

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.
4.178	7.247	0.016	-1.54	-1.546	0.004

Interaction energy analysis for fragmet #1(E:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.036

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	E	3	TYR	0	0.014	0.006	3.599	-0.568	1.809	-0.010	-1.229	-1.139	0.002
4	E	4	HIS	1	0.853	0.938	3.126	5.094	5.786	0.026	-0.311	-0.407	0.002
5	E	5	PRO	0	0.077	0.040	5.454	0.151	0.151	0.000	0.000	0.000	0.000
6	E	6	SER	0	-0.016	-0.007	8.431	-0.290	-0.290	0.000	0.000	0.000	0.000
7	E	7	GLU	-1	-0.885	-0.927	10.971	-0.531	-0.531	0.000	0.000	0.000	0.000
8	E	8	CYS	0	-0.077	-0.032	13.978	-0.015	-0.015	0.000	0.000	0.000	0.000
9	E	9	CYS	0	0.021	0.025	17.236	0.027	0.027	0.000	0.000	0.000	0.000
10	E	10	PHE	0	0.056	0.024	19.013	0.009	0.009	0.000	0.000	0.000	0.000
11	E	11	THR	0	0.005	0.007	23.650	0.020	0.020	0.000	0.000	0.000	0.000
12	E	12	TYR	0	-0.057	-0.046	23.948	0.003	0.003	0.000	0.000	0.000	0.000
13	E	13	THR	0	-0.012	-0.001	27.135	0.017	0.017	0.000	0.000	0.000	0.000
14	E	14	THR	0	0.048	0.019	29.365	-0.005	-0.005	0.000	0.000	0.000	0.000
15	E	15	TYR	0	-0.077	-0.031	32.150	0.009	0.009	0.000	0.000	0.000	0.000
16	E	16	LYS	1	0.993	0.995	31.383	0.094	0.094	0.000	0.000	0.000	0.000
17	E	17	ILE	0	-0.001	0.010	26.397	0.009	0.009	0.000	0.000	0.000	0.000
18	E	18	PRO	0	-0.004	0.001	30.667	0.002	0.002	0.000	0.000	0.000	0.000
19	E	19	ARG	1	1.007	1.003	30.378	0.083	0.083	0.000	0.000	0.000	0.000
20	E	20	GLN	0	0.051	0.029	29.970	-0.006	-0.006	0.000	0.000	0.000	0.000
21	E	21	ARG	1	0.883	0.928	28.415	0.095	0.095	0.000	0.000	0.000	0.000
22	E	22	ILE	0	-0.018	-0.006	24.736	-0.003	-0.003	0.000	0.000	0.000	0.000
23	E	23	MET	0	-0.056	-0.018	22.194	0.021	0.021	0.000	0.000	0.000	0.000
24	E	24	ASP	-1	-0.800	-0.892	18.008	-0.185	-0.185	0.000	0.000	0.000	0.000
25	E	25	TYR	0	-0.061	-0.049	20.067	0.006	0.006	0.000	0.000	0.000	0.000
26	E	26	TYR	0	0.048	0.030	15.024	-0.032	-0.032	0.000	0.000	0.000	0.000
27	E	27	GLU	-1	-0.944	-0.966	16.987	-0.348	-0.348	0.000	0.000	0.000	0.000
28	E	28	THR	0	-0.039	-0.027	15.543	-0.054	-0.054	0.000	0.000	0.000	0.000
29	E	29	ASN	0	0.004	-0.022	11.852	0.144	0.144	0.000	0.000	0.000	0.000
30	E	30	SER	0	0.065	0.029	14.759	0.041	0.041	0.000	0.000	0.000	0.000
31	E	31	GLN	0	-0.044	-0.019	13.061	-0.079	-0.079	0.000	0.000	0.000	0.000
32	E	33	SER	0	0.021	0.008	18.261	0.026	0.026	0.000	0.000	0.000	0.000
33	E	34	LYS	1	0.835	0.916	21.464	0.301	0.301	0.000	0.000	0.000	0.000
34	E	35	PRO	0	0.066	0.039	21.202	-0.034	-0.034	0.000	0.000	0.000	0.000
35	E	36	GLY	0	0.042	0.023	20.885	0.028	0.028	0.000	0.000	0.000	0.000
36	E	37	ILE	0	0.016	0.033	20.144	-0.028	-0.028	0.000	0.000	0.000	0.000
37	E	38	VAL	0	0.003	0.006	17.823	0.033	0.033	0.000	0.000	0.000	0.000
38	E	39	PHE	0	0.005	-0.007	20.069	0.004	0.004	0.000	0.000	0.000	0.000
39	E	40	ILE	0	0.050	0.026	16.446	-0.001	-0.001	0.000	0.000	0.000	0.000
40	E	41	THR	0	-0.029	-0.028	20.988	0.030	0.030	0.000	0.000	0.000	0.000
41	E	42	LYS	1	0.927	0.945	23.093	0.052	0.052	0.000	0.000	0.000	0.000
42	E	43	ARG	1	0.871	0.934	24.959	0.061	0.061	0.000	0.000	0.000	0.000
43	E	44	GLY	0	0.056	0.037	20.932	0.007	0.007	0.000	0.000	0.000	0.000
44	E	45	HIS	0	-0.018	0.007	19.950	-0.027	-0.027	0.000	0.000	0.000	0.000
45	E	46	SER	0	0.047	0.022	18.205	-0.012	-0.012	0.000	0.000	0.000	0.000
46	E	47	VAL	0	-0.042	-0.021	20.545	0.004	0.004	0.000	0.000	0.000	0.000
47	E	49	THR	0	-0.039	-0.035	23.122	0.033	0.033	0.000	0.000	0.000	0.000
48	E	50	ASN	0	0.078	0.042	24.437	-0.041	-0.041	0.000	0.000	0.000	0.000
49	E	51	PRO	0	0.049	0.023	23.335	0.020	0.020	0.000	0.000	0.000	0.000
50	E	52	SER	0	-0.030	-0.025	26.128	0.017	0.017	0.000	0.000	0.000	0.000
51	E	53	ASP	-1	-0.827	-0.893	29.524	-0.149	-0.149	0.000	0.000	0.000	0.000
52	E	54	LYS	1	0.854	0.904	30.677	0.105	0.105	0.000	0.000	0.000	0.000
53	E	55	TRP	0	-0.019	-0.032	28.680	0.004	0.004	0.000	0.000	0.000	0.000
54	E	56	VAL	0	0.024	0.028	25.956	0.004	0.004	0.000	0.000	0.000	0.000
55	E	57	GLN	0	0.000	-0.009	27.776	0.008	0.008	0.000	0.000	0.000	0.000
56	E	58	ASP	-1	-0.855	-0.921	29.165	-0.109	-0.109	0.000	0.000	0.000	0.000
57	E	59	TYR	0	-0.084	-0.074	27.866	0.011	0.011	0.000	0.000	0.000	0.000
58	E	60	ILE	0	0.056	0.033	23.957	0.007	0.007	0.000	0.000	0.000	0.000
59	E	61	LYS	1	0.910	0.957	26.391	0.103	0.103	0.000	0.000	0.000	0.000
60	E	62	ASP	-1	-0.919	-0.964	29.041	-0.084	-0.084	0.000	0.000	0.000	0.000
61	E	63	MET	0	-0.090	-0.027	23.541	0.004	0.004	0.000	0.000	0.000	0.000
62	E	64	LYS	1	0.886	0.960	23.483	0.148	0.148	0.000	0.000	0.000	0.000
63	E	65	GLU	-1	-0.877	-0.920	25.096	-0.045	-0.045	0.000	0.000	0.000	0.000
64	E	66	ASN	0	-0.034	-0.025	25.946	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:GLY)