FMO DATABASE

FMODB ID: ZV6YN

Calculation Name: 2O8A-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8A

Chain ID: I

ChEMBL ID:

UniProt ID: Q9DCL8

Base Structure: X-ray

Registration Date: 2023-09-21

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-249327.486754
FMO2-HF: Nuclear repulsion	224311.821198
FMO2-HF: Total energy	-25015.665556
FMO2-MP2: Total energy	-25088.397296

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(I:12:LYS)

Summations of interaction energy for fragment #1(I:12:LYS)

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.
60.74	62.817	0.001	-1.091	-0.987	0.001

Interaction energy analysis for fragmet #1(I:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 0.980

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	I	14	ILE	0	0.001	-0.012	3.507	-10.694	-8.617	0.001	-1.091	-0.987	0.001
4	I	15	LEU	0	-0.012	0.007	5.660	2.914	2.914	0.000	0.000	0.000	0.000
5	I	16	LYS	1	0.941	0.966	9.100	26.370	26.370	0.000	0.000	0.000	0.000
6	I	17	ASN	0	0.059	0.042	10.455	-0.040	-0.040	0.000	0.000	0.000	0.000
7	I	44	LYS	1	1.006	1.004	8.812	31.447	31.447	0.000	0.000	0.000	0.000
8	I	45	SER	0	0.005	-0.011	15.259	0.476	0.476	0.000	0.000	0.000	0.000
9	I	46	GLN	0	-0.016	-0.009	16.043	-0.562	-0.562	0.000	0.000	0.000	0.000
10	I	47	LYS	1	0.911	0.946	15.964	19.418	19.418	0.000	0.000	0.000	0.000
11	I	48	TRP	0	0.031	0.021	17.902	-1.091	-1.091	0.000	0.000	0.000	0.000
12	I	49	ASP	-1	-0.860	-0.926	18.046	-15.646	-15.646	0.000	0.000	0.000	0.000
13	I	50	GLU	-1	-0.865	-0.960	20.010	-12.463	-12.463	0.000	0.000	0.000	0.000
14	I	51	MET	0	-0.009	0.005	22.765	0.710	0.710	0.000	0.000	0.000	0.000
15	I	52	ASN	0	-0.044	-0.021	20.144	0.547	0.547	0.000	0.000	0.000	0.000
16	I	53	ILE	0	-0.004	-0.007	22.276	0.296	0.296	0.000	0.000	0.000	0.000
17	I	54	LEU	0	-0.026	-0.010	24.810	0.438	0.438	0.000	0.000	0.000	0.000
18	I	55	ALA	0	-0.032	-0.003	24.896	0.359	0.359	0.000	0.000	0.000	0.000
19	I	56	THR	0	-0.098	-0.030	24.260	0.625	0.625	0.000	0.000	0.000	0.000
20	I	130	LEU	0	0.003	-0.018	40.144	-0.038	-0.038	0.000	0.000	0.000	0.000
21	I	131	SER	0	0.043	0.037	43.401	0.223	0.223	0.000	0.000	0.000	0.000
22	I	132	PRO	0	0.038	0.013	45.501	-0.065	-0.065	0.000	0.000	0.000	0.000
23	I	133	GLU	-1	-0.892	-0.936	46.313	-6.700	-6.700	0.000	0.000	0.000	0.000
24	I	134	GLU	-1	-0.850	-0.943	40.623	-8.078	-8.078	0.000	0.000	0.000	0.000
25	I	135	ARG	1	0.934	0.971	41.770	7.355	7.355	0.000	0.000	0.000	0.000
26	I	136	GLU	-1	-0.735	-0.816	44.320	-6.750	-6.750	0.000	0.000	0.000	0.000
27	I	137	LYS	1	0.883	0.925	39.461	8.024	8.024	0.000	0.000	0.000	0.000
28	I	138	LYS	1	0.839	0.903	37.097	8.411	8.411	0.000	0.000	0.000	0.000
29	I	139	ARG	1	0.820	0.869	40.841	6.678	6.678	0.000	0.000	0.000	0.000
30	I	140	GLN	0	0.009	-0.011	43.546	-0.077	-0.077	0.000	0.000	0.000	0.000
31	I	141	PHE	0	-0.003	-0.001	34.012	-0.023	-0.023	0.000	0.000	0.000	0.000
32	I	142	GLU	-1	-0.768	-0.875	37.701	-8.665	-8.665	0.000	0.000	0.000	0.000
33	I	143	MET	0	-0.018	0.009	40.139	0.009	0.009	0.000	0.000	0.000	0.000
34	I	144	LYS	1	0.968	0.984	40.535	7.888	7.888	0.000	0.000	0.000	0.000
35	I	145	ARG	1	0.867	0.934	34.260	8.935	8.935	0.000	0.000	0.000	0.000
36	I	146	LYS	1	0.950	0.972	38.573	7.146	7.146	0.000	0.000	0.000	0.000
37	I	147	LEU	0	-0.022	-0.004	40.689	0.027	0.027	0.000	0.000	0.000	0.000
38	I	148	HIS	0	-0.018	-0.002	35.328	0.072	0.072	0.000	0.000	0.000	0.000
39	I	149	TYR	0	-0.064	-0.021	32.176	-0.086	-0.086	0.000	0.000	0.000	0.000
40	I	150	ASN	0	-0.022	-0.014	38.267	0.061	0.061	0.000	0.000	0.000	0.000
41	I	151	GLU	-1	-0.783	-0.901	35.297	-8.747	-8.747	0.000	0.000	0.000	0.000
42	I	152	GLY	0	-0.043	-0.027	39.133	0.056	0.056	0.000	0.000	0.000	0.000
43	I	153	LEU	0	-0.048	-0.014	40.446	0.138	0.138	0.000	0.000	0.000	0.000
44	I	154	ASN	0	0.026	-0.003	42.241	0.172	0.172	0.000	0.000	0.000	0.000
45	I	155	ILE	0	0.013	0.022	38.667	0.002	0.002	0.000	0.000	0.000	0.000
46	I	156	LYS	1	0.950	0.962	41.785	6.896	6.896	0.000	0.000	0.000	0.000
47	I	157	LEU	0	0.063	0.043	45.067	0.035	0.035	0.000	0.000	0.000	0.000
48	I	158	ALA	0	0.035	0.015	40.223	0.039	0.039	0.000	0.000	0.000	0.000
49	I	159	ARG	1	0.962	0.971	38.198	7.991	7.991	0.000	0.000	0.000	0.000
50	I	160	GLN	0	-0.008	0.001	42.911	-0.001	-0.001	0.000	0.000	0.000	0.000
51	I	161	LEU	0	0.003	-0.010	43.617	0.116	0.116	0.000	0.000	0.000	0.000
52	I	162	ILE	0	0.022	0.027	38.609	-0.020	-0.020	0.000	0.000	0.000	0.000
53	I	163	SER	0	-0.082	-0.057	42.500	0.034	0.034	0.000	0.000	0.000	0.000
54	I	164	LYS	1	0.921	0.951	45.248	6.285	6.285	0.000	0.000	0.000	0.000
55	I	165	ASP	-1	-0.873	-0.927	43.634	-6.831	-6.831	0.000	0.000	0.000	0.000
56	I	166	LEU	0	-0.041	-0.006	41.289	-0.048	-0.048	0.000	0.000	0.000	0.000
57	I	167	HIS	0	-0.080	-0.062	44.403	-0.016	-0.016	0.000	0.000	0.000	0.000
58	I	168	ASP	-1	-0.964	-0.970	47.362	-6.138	-6.138	0.000	0.000	0.000	0.000
59	I	169	ASP	-1	-1.038	-0.990	43.742	-6.674	-6.674	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:12:LYS)