FMO DATABASE

FMODB ID: QVY1Y

Calculation Name: 2O6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O6K

Chain ID: A

ChEMBL ID:

UniProt ID: Q7A0W3

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	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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-503076.178509
FMO2-HF: Nuclear repulsion	472461.116024
FMO2-HF: Total energy	-30615.062485
FMO2-MP2: Total energy	-30704.868947

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:4:TYR)

Summations of interaction energy for fragment #1(A:4:TYR)

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.
-15.52	-5.956	7.971	-5.586	-11.946	-0.029

Interaction energy analysis for fragmet #1(A:4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.034

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	6	PHE	0	0.088	0.037	3.366	-2.264	-0.354	0.023	-0.915	-1.017	0.000
4	A	7	TYR	0	0.051	0.026	5.998	0.500	0.500	0.000	0.000	0.000	0.000
5	A	8	GLN	0	-0.014	-0.018	2.375	-4.487	-1.182	4.036	-2.672	-4.668	-0.025
6	A	9	PHE	0	0.029	0.021	3.572	0.511	1.084	0.009	-0.155	-0.426	-0.001
7	A	10	VAL	0	0.058	0.050	4.568	0.591	0.658	-0.001	-0.011	-0.056	0.000
8	A	11	MET	0	-0.064	-0.028	7.179	0.354	0.354	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.159	-0.089	5.932	0.258	0.258	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.009	0.006	8.758	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.823	0.901	11.114	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.024	-0.006	13.454	0.062	0.062	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.793	0.887	12.368	0.485	0.485	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.018	-0.022	16.972	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.904	-0.976	17.985	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.796	-0.917	19.305	-0.225	-0.225	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.910	0.966	14.176	0.635	0.635	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.001	0.009	14.963	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.838	0.922	16.124	0.208	0.208	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.049	0.025	14.894	0.017	0.017	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.014	-0.013	12.300	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.840	-0.904	13.645	0.025	0.025	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.768	-0.857	16.151	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.017	-0.014	11.363	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.127	-0.069	12.706	0.055	0.055	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.920	-0.964	14.265	0.016	0.016	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.792	-0.848	16.148	-0.171	-0.171	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.120	-0.076	16.155	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.063	-0.027	17.360	0.035	0.035	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.008	0.025	10.491	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.012	0.018	12.169	0.066	0.066	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.927	0.947	9.105	-0.239	-0.239	0.000	0.000	0.000	0.000
33	A	36	HIS	0	-0.062	-0.040	6.673	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.862	-0.916	7.484	-0.290	-0.290	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.913	-0.973	5.756	-1.729	-1.729	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.813	-0.900	7.803	-0.701	-0.701	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.002	0.003	11.112	0.049	0.049	0.000	0.000	0.000	0.000
38	A	41	ASN	0	0.009	-0.001	13.503	0.090	0.090	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.029	0.003	13.452	0.063	0.063	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.007	-0.007	9.776	0.035	0.035	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.055	-0.024	14.338	0.073	0.073	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.947	-0.970	17.380	-0.208	-0.208	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.026	-0.065	16.193	0.041	0.041	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.014	-0.020	14.711	0.040	0.040	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.948	-0.963	18.737	-0.258	-0.258	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.101	-0.044	21.849	0.038	0.038	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.101	-0.063	20.096	0.056	0.056	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.022	0.000	19.940	0.011	0.011	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.990	-0.986	20.747	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.031	-0.013	16.602	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.099	-0.081	21.580	0.006	0.006	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.079	-0.024	19.175	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.003	-0.008	22.099	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	57	MET	0	0.056	0.037	18.680	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.031	0.007	19.319	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.000	0.010	16.852	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.025	0.010	12.590	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.875	-0.938	14.480	-0.634	-0.634	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.918	-0.961	15.310	-0.583	-0.583	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.087	-0.048	10.897	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.040	-0.051	9.868	-0.208	-0.208	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.929	-0.962	10.795	-0.916	-0.916	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.769	-0.857	10.596	-0.809	-0.809	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.029	-0.026	3.486	0.497	1.203	0.008	-0.287	-0.427	0.000
65	A	68	THR	0	-0.066	-0.044	7.013	-0.432	-0.432	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.965	-0.984	9.171	-0.961	-0.961	0.000	0.000	0.000	0.000
67	A	70	TRP	0	-0.009	-0.010	2.155	-2.578	-1.280	3.194	-1.046	-3.446	0.002
68	A	71	LEU	0	-0.034	-0.026	2.964	-1.157	-0.359	0.102	-0.241	-0.658	-0.002
69	A	72	LYS	1	0.912	0.954	6.117	1.563	1.563	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.080	-0.010	8.575	0.309	0.309	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.075	-0.033	2.639	-1.252	-0.345	0.600	-0.259	-1.248	-0.003
72	A	75	GLU	-1	-0.986	-0.984	6.700	-0.889	-0.889	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:TYR)