FMO DATABASE

FMODB ID: 22Z1R

Calculation Name: 3B09-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B09

Chain ID: A

ChEMBL ID:

UniProt ID: Q765B0

Base Structure: X-ray

Registration Date: 2023-06-21

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-284981.616927
FMO2-HF: Nuclear repulsion	260038.265179
FMO2-HF: Total energy	-24943.351748
FMO2-MP2: Total energy	-25014.345104

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:ASP)

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

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.
21.62	26.858	3.145	-2.919	-5.464	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.957 / q_NPA : -1.001

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	PHE	0	-0.046	-0.004	2.172	-18.748	-15.553	2.600	-1.815	-3.980	0.017
4	A	6	SER	0	0.039	0.019	2.798	-1.496	-0.134	0.530	-0.885	-1.007	-0.015
5	A	7	THR	0	0.024	0.003	3.291	-3.430	-2.834	0.016	-0.215	-0.397	-0.001
6	A	8	MET	0	0.007	0.003	5.068	-4.158	-4.073	-0.001	-0.004	-0.080	0.000
7	A	9	GLU	-1	-0.825	-0.922	5.643	33.893	33.893	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.036	-0.008	7.660	-3.648	-3.648	0.000	0.000	0.000	0.000
9	A	11	HIS	0	0.012	-0.002	9.140	-2.152	-2.152	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.015	0.015	11.079	-1.653	-1.653	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.014	-0.022	12.291	-1.524	-1.524	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.015	-0.011	13.571	-1.395	-1.395	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.003	-0.003	15.239	-0.962	-0.962	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.016	0.007	16.964	-0.826	-0.826	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.016	0.009	18.327	-0.762	-0.762	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.809	0.888	19.127	-13.010	-13.010	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.027	0.034	21.451	-0.173	-0.173	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.027	-0.020	22.391	-0.526	-0.526	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.009	0.005	24.134	-0.443	-0.443	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.850	-0.927	24.177	11.189	11.189	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.035	-0.022	27.455	-0.234	-0.234	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.013	0.006	27.822	-0.367	-0.367	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.025	-0.008	29.941	-0.312	-0.312	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.048	-0.011	31.696	-0.284	-0.284	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.093	-0.052	33.506	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.014	0.034	33.456	0.028	0.028	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.046	-0.040	35.341	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.914	-0.966	37.320	7.119	7.119	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.013	-0.002	38.281	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.069	-0.010	32.435	0.094	0.094	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.811	-0.916	32.363	9.037	9.037	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.019	-0.020	26.721	0.201	0.201	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.029	0.009	27.463	0.325	0.325	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.028	0.026	28.225	0.245	0.245	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.016	-0.010	27.120	0.118	0.118	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.050	-0.038	22.593	0.071	0.071	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.004	0.005	24.868	0.392	0.392	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.037	0.024	27.129	0.083	0.083	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.041	-0.015	21.684	0.128	0.128	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.005	-0.010	22.690	0.337	0.337	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.841	-0.915	23.613	10.798	10.798	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.006	-0.005	26.733	0.031	0.031	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.067	-0.025	17.902	0.191	0.191	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.042	-0.023	22.964	0.277	0.277	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.025	0.001	23.833	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.781	0.892	27.275	-10.718	-10.718	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.969	-0.984	29.041	8.500	8.500	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.026	-0.032	32.256	0.189	0.189	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.005	-0.005	32.770	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.013	0.007	34.563	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.024	-0.004	37.240	0.101	0.101	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.014	-0.023	35.724	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.958	-0.971	40.173	6.554	6.554	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.814	-0.880	41.040	7.344	7.344	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.036	-0.013	35.839	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.020	0.009	39.883	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.019	0.015	42.619	-0.109	-0.109	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.053	0.030	40.316	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.005	-0.005	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.042	-0.009	41.442	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.997	-1.003	44.895	6.388	6.388	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.008	0.004	39.759	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.075	-0.057	43.028	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.833	0.927	44.017	-6.282	-6.282	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.982	1.011	39.994	-7.320	-7.320	0.000	0.000	0.000	0.000

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