FMO DATABASE

FMODB ID: 4J93N

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	OptAll
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	-503672.643049
FMO2-HF: Nuclear repulsion	473057.002167
FMO2-HF: Total energy	-30615.640882
FMO2-MP2: Total energy	-30705.538475

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.
-14.274	-5.937	7.729	-5.122	-10.946	-0.026

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 : -0.049 / q_NPA : -0.033

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	0.066	0.024	3.405	-2.736	-0.945	0.027	-0.915	-0.903	0.000
4	A	7	TYR	0	0.026	0.005	6.111	0.350	0.350	0.000	0.000	0.000	0.000
5	A	8	GLN	0	-0.022	-0.020	2.396	-4.275	-1.595	3.696	-2.334	-4.041	-0.022
6	A	9	PHE	0	0.019	0.021	3.602	0.600	1.179	0.011	-0.153	-0.438	-0.001
7	A	10	VAL	0	0.053	0.048	4.691	0.623	0.684	-0.001	-0.006	-0.054	0.000
8	A	11	MET	0	-0.041	-0.020	7.263	0.375	0.375	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.146	-0.082	6.280	0.277	0.277	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.024	-0.007	9.007	0.008	0.008	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.815	0.884	11.483	0.123	0.123	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.029	-0.009	13.701	0.041	0.041	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.789	0.893	12.566	0.561	0.561	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.004	-0.014	17.324	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.861	-0.934	17.794	-0.357	-0.357	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.794	-0.905	19.553	-0.237	-0.237	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.857	0.925	14.646	0.628	0.628	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.014	0.012	15.025	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.746	0.853	16.156	0.238	0.238	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.043	0.027	15.393	0.015	0.015	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.005	-0.010	12.228	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.837	-0.884	13.605	-0.099	-0.099	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.779	-0.865	16.246	-0.210	-0.210	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.011	0.012	11.416	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.077	-0.029	12.896	0.020	0.020	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.909	-0.959	14.305	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.751	-0.855	16.016	-0.204	-0.204	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.063	-0.045	15.715	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.067	-0.034	16.858	0.026	0.026	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.000	0.021	11.182	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.007	0.012	11.949	0.032	0.032	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.805	0.887	9.437	0.045	0.045	0.000	0.000	0.000	0.000
33	A	36	HIS	0	-0.059	-0.034	6.519	-0.305	-0.305	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.866	-0.931	6.707	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.857	-0.936	6.113	-1.071	-1.071	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.784	-0.884	7.971	-0.544	-0.544	0.000	0.000	0.000	0.000
37	A	40	PHE	0	-0.002	0.013	11.385	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.069	-0.042	13.758	0.064	0.064	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.003	0.003	13.740	0.035	0.035	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.026	-0.008	9.754	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.046	-0.029	14.226	0.052	0.052	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.918	-0.961	17.460	-0.170	-0.170	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.006	-0.024	16.351	0.035	0.035	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.003	-0.011	14.866	0.025	0.025	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.940	-0.973	18.973	-0.226	-0.226	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.107	-0.057	21.707	0.034	0.034	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.130	-0.079	20.281	0.051	0.051	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.018	0.001	20.136	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.988	-0.987	20.913	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.034	-0.003	17.253	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.097	-0.085	21.900	0.011	0.011	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.067	-0.029	19.868	0.009	0.009	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.029	-0.024	22.197	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	57	MET	0	0.047	0.040	18.670	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.038	0.018	19.399	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.027	0.000	17.451	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.024	0.001	12.634	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.838	-0.928	14.701	-0.563	-0.563	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.904	-0.962	15.444	-0.520	-0.520	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.050	-0.024	11.158	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.022	-0.030	10.029	-0.184	-0.184	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.940	-0.969	11.113	-0.766	-0.766	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.751	-0.839	11.073	-0.821	-0.821	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.029	-0.020	3.625	0.547	1.162	0.003	-0.259	-0.359	0.000
65	A	68	THR	0	0.006	-0.004	7.310	-0.379	-0.379	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-1.009	-0.988	9.595	-0.779	-0.779	0.000	0.000	0.000	0.000
67	A	70	TRP	0	0.012	-0.009	2.217	-2.656	-1.492	3.659	-1.091	-3.732	0.000
68	A	71	LEU	0	-0.015	-0.015	3.359	-0.899	-0.368	0.021	-0.146	-0.407	-0.001
69	A	72	LYS	1	0.822	0.894	6.434	1.238	1.238	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.062	-0.010	8.634	0.336	0.336	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.090	-0.028	2.908	-1.347	-0.431	0.313	-0.218	-1.012	-0.002
72	A	75	GLU	-1	-0.987	-0.991	6.925	-0.588	-0.588	0.000	0.000	0.000	0.000

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