FMO DATABASE

FMODB ID: KG933

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

Total energy (hartree)

FMO2-HF: Electronic energy	-503693.735002
FMO2-HF: Nuclear repulsion	473078.250149
FMO2-HF: Total energy	-30615.484853
FMO2-MP2: Total energy	-30705.374739

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.
-14.746	-5.762	8.198	-5.388	-11.795	-0.024

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 : -0.057 / 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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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	0.085	0.034	3.382	-2.449	-0.484	0.019	-0.946	-1.040	0.001
4	A	7	TYR	0	0.076	0.040	6.018	0.436	0.436	0.000	0.000	0.000	0.000
5	A	8	GLN	0	-0.017	-0.013	2.361	-3.957	-1.352	3.732	-2.319	-4.018	-0.021
6	A	9	PHE	0	0.021	0.017	3.572	0.487	1.063	0.008	-0.153	-0.432	-0.001
7	A	10	VAL	0	0.060	0.046	4.584	0.537	0.603	-0.001	-0.010	-0.054	0.000
8	A	11	MET	0	-0.058	-0.024	7.163	0.321	0.321	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.152	-0.083	6.015	0.242	0.242	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.021	-0.002	8.761	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.805	0.877	11.125	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.023	-0.006	13.460	0.055	0.055	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.782	0.877	12.304	0.458	0.458	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.016	-0.020	16.984	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.892	-0.964	17.788	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.770	-0.888	19.321	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.859	0.937	14.213	0.608	0.608	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.003	0.008	14.980	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.795	0.882	16.139	0.195	0.195	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.037	0.025	15.165	0.014	0.014	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.002	-0.009	12.233	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.817	-0.873	13.656	0.024	0.024	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.769	-0.858	16.157	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.017	-0.011	11.341	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.100	-0.061	12.677	0.051	0.051	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.929	-0.966	14.264	0.022	0.022	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.771	-0.855	16.220	-0.139	-0.139	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.126	-0.081	16.152	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.063	-0.031	17.379	0.033	0.033	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.004	0.019	10.851	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	34	PRO	0	-0.008	0.008	12.196	0.053	0.053	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.898	0.939	9.223	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	36	HIS	0	-0.053	-0.033	6.682	-0.192	-0.192	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.865	-0.922	7.478	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.885	-0.961	5.874	-1.281	-1.281	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.801	-0.893	7.907	-0.605	-0.605	0.000	0.000	0.000	0.000
37	A	40	PHE	0	-0.015	0.002	11.213	0.028	0.028	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.018	-0.018	13.580	0.071	0.071	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.041	-0.007	13.583	0.050	0.050	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.001	-0.005	9.772	0.023	0.023	0.000	0.000	0.000	0.000
41	A	44	SER	0	0.007	-0.006	14.338	0.044	0.044	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.976	-0.980	17.401	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.026	-0.039	16.196	0.037	0.037	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.013	-0.019	14.590	0.032	0.032	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.948	-0.961	18.753	-0.216	-0.216	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.089	-0.042	21.776	0.031	0.031	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.106	-0.072	20.059	0.050	0.050	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.022	-0.007	19.958	0.008	0.008	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.989	-0.984	20.760	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.038	-0.009	16.919	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.083	-0.076	21.594	0.006	0.006	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.084	-0.035	19.475	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.003	-0.008	22.119	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	57	MET	0	0.042	0.033	18.681	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.032	0.009	19.321	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.009	0.007	16.983	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.037	0.012	12.560	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.854	-0.933	14.508	-0.557	-0.557	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.905	-0.955	15.341	-0.519	-0.519	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.072	-0.043	10.934	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.030	-0.042	9.866	-0.190	-0.190	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.942	-0.973	10.829	-0.825	-0.825	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.778	-0.858	10.954	-0.735	-0.735	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.023	-0.024	3.462	0.366	1.166	0.009	-0.338	-0.470	0.001
65	A	68	THR	0	-0.010	-0.011	7.042	-0.419	-0.419	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.978	-0.985	9.206	-0.903	-0.903	0.000	0.000	0.000	0.000
67	A	70	TRP	0	0.003	-0.009	2.186	-2.785	-1.537	3.672	-1.121	-3.799	0.001
68	A	71	LEU	0	-0.037	-0.023	2.939	-1.218	-0.421	0.116	-0.240	-0.673	-0.002
69	A	72	LYS	1	0.869	0.934	6.161	1.434	1.434	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.079	-0.008	8.585	0.293	0.293	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.076	-0.032	2.619	-1.392	-0.465	0.643	-0.261	-1.309	-0.003
72	A	75	GLU	-1	-0.974	-0.980	6.738	-0.851	-0.851	0.000	0.000	0.000	0.000

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