FMO DATABASE

FMODB ID: 6648Z

Calculation Name: 3K6G-A-Xray372

Preferred Name: Telomeric repeat-binding factor 2-interacting protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3K6G

Chain ID: A

ChEMBL ID: CHEMBL3751647

UniProt ID: Q9NYB0

Base Structure: X-ray

Registration Date: 2023-03-14

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-632491.611188
FMO2-HF: Nuclear repulsion	596161.775134
FMO2-HF: Total energy	-36329.836054
FMO2-MP2: Total energy	-36437.644768

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:306:VAL)

Summations of interaction energy for fragment #1(A:306:VAL)

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.
-2.637	1.339	0.562	-1.737	-2.799	-0.003

Interaction energy analysis for fragmet #1(A:306:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.009

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	308	GLN	0	0.063	0.009	3.771	-2.240	-0.676	-0.008	-0.774	-0.782	0.003
4	A	309	PRO	0	-0.001	-0.012	5.693	0.189	0.189	0.000	0.000	0.000	0.000
5	A	310	GLU	-1	-0.824	-0.893	3.220	-2.195	-0.505	0.105	-0.765	-1.030	-0.006
6	A	311	VAL	0	0.026	0.016	2.749	-0.290	0.388	0.466	-0.198	-0.945	0.000
7	A	312	GLY	0	0.002	0.000	5.351	0.333	0.377	-0.001	0.000	-0.042	0.000
8	A	313	ALA	0	0.013	-0.002	8.404	0.175	0.175	0.000	0.000	0.000	0.000
9	A	314	ALA	0	0.049	0.024	7.325	0.133	0.133	0.000	0.000	0.000	0.000
10	A	315	ILE	0	-0.008	-0.005	8.399	0.149	0.149	0.000	0.000	0.000	0.000
11	A	316	LYS	1	0.848	0.925	10.878	0.537	0.537	0.000	0.000	0.000	0.000
12	A	317	ILE	0	0.089	0.049	11.648	0.054	0.054	0.000	0.000	0.000	0.000
13	A	318	ILE	0	0.022	0.005	10.285	0.047	0.047	0.000	0.000	0.000	0.000
14	A	319	ARG	1	0.905	0.937	14.261	0.382	0.382	0.000	0.000	0.000	0.000
15	A	320	GLN	0	0.017	0.014	16.550	0.020	0.020	0.000	0.000	0.000	0.000
16	A	321	LEU	0	0.003	0.002	16.051	0.027	0.027	0.000	0.000	0.000	0.000
17	A	322	MET	0	-0.053	-0.006	15.937	0.014	0.014	0.000	0.000	0.000	0.000
18	A	323	GLU	-1	-0.958	-0.966	19.891	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	324	LYS	1	0.926	0.975	22.332	0.142	0.142	0.000	0.000	0.000	0.000
20	A	325	PHE	0	-0.029	-0.030	21.651	0.013	0.013	0.000	0.000	0.000	0.000
21	A	326	ASN	0	-0.022	0.008	24.311	0.002	0.002	0.000	0.000	0.000	0.000
22	A	327	LEU	0	-0.019	-0.006	21.245	0.007	0.007	0.000	0.000	0.000	0.000
23	A	328	ASP	-1	-0.815	-0.888	20.173	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	329	LEU	0	0.080	-0.002	12.665	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	330	SER	0	-0.008	-0.009	15.741	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	331	THR	0	-0.010	-0.005	17.052	0.008	0.008	0.000	0.000	0.000	0.000
27	A	332	VAL	0	0.010	0.008	15.233	0.007	0.007	0.000	0.000	0.000	0.000
28	A	333	THR	0	-0.030	-0.026	11.398	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	334	GLN	0	-0.035	-0.027	13.545	0.016	0.016	0.000	0.000	0.000	0.000
30	A	335	ALA	0	0.038	0.023	15.907	0.021	0.021	0.000	0.000	0.000	0.000
31	A	336	PHE	0	0.042	0.025	11.945	0.010	0.010	0.000	0.000	0.000	0.000
32	A	337	LEU	0	-0.035	-0.004	10.626	0.028	0.028	0.000	0.000	0.000	0.000
33	A	338	LYS	1	0.897	0.960	13.475	0.131	0.131	0.000	0.000	0.000	0.000
34	A	339	ASN	0	0.043	0.009	15.909	0.036	0.036	0.000	0.000	0.000	0.000
35	A	340	SER	0	0.012	0.012	13.292	0.005	0.005	0.000	0.000	0.000	0.000
36	A	341	GLY	0	-0.015	-0.005	11.070	0.006	0.006	0.000	0.000	0.000	0.000
37	A	342	GLU	-1	-0.887	-0.941	11.980	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	343	LEU	0	0.017	0.014	15.043	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	344	GLU	-1	-0.909	-0.943	16.298	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	345	ALA	0	0.040	0.022	18.698	0.002	0.002	0.000	0.000	0.000	0.000
41	A	346	THR	0	0.021	-0.015	16.131	0.003	0.003	0.000	0.000	0.000	0.000
42	A	347	SER	0	-0.062	-0.043	18.630	0.003	0.003	0.000	0.000	0.000	0.000
43	A	348	ALA	0	0.029	0.011	20.846	0.005	0.005	0.000	0.000	0.000	0.000
44	A	349	PHE	0	-0.012	0.002	21.101	0.004	0.004	0.000	0.000	0.000	0.000
45	A	350	LEU	0	-0.047	-0.031	18.747	0.002	0.002	0.000	0.000	0.000	0.000
46	A	351	ALA	0	-0.039	-0.008	23.128	0.003	0.003	0.000	0.000	0.000	0.000
47	A	352	SER	0	-0.042	-0.026	26.233	0.008	0.008	0.000	0.000	0.000	0.000
48	A	353	GLY	0	-0.005	0.008	26.099	0.005	0.005	0.000	0.000	0.000	0.000
49	A	354	GLN	0	-0.069	-0.050	26.385	0.007	0.007	0.000	0.000	0.000	0.000
50	A	355	ARG	1	0.854	0.956	20.331	0.038	0.038	0.000	0.000	0.000	0.000
51	A	356	ALA	0	0.028	-0.004	23.957	0.004	0.004	0.000	0.000	0.000	0.000
52	A	357	ASP	-1	-0.864	-0.941	23.493	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	358	GLY	0	-0.007	0.011	26.211	0.006	0.006	0.000	0.000	0.000	0.000
54	A	359	TYR	0	-0.027	0.001	24.780	0.008	0.008	0.000	0.000	0.000	0.000
55	A	360	PRO	0	-0.004	0.004	25.335	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	361	ILE	0	-0.009	-0.007	20.442	0.001	0.001	0.000	0.000	0.000	0.000
57	A	362	TRP	0	0.014	0.000	18.421	0.009	0.009	0.000	0.000	0.000	0.000
58	A	363	SER	0	-0.063	-0.073	20.388	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	364	ARG	1	0.967	0.965	17.558	0.032	0.032	0.000	0.000	0.000	0.000
60	A	365	GLN	0	-0.004	-0.015	21.655	0.003	0.003	0.000	0.000	0.000	0.000
61	A	366	ASP	-1	-0.681	-0.781	22.104	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	367	ASP	-1	-0.822	-0.909	17.604	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	368	ILE	0	-0.086	-0.040	20.074	0.011	0.011	0.000	0.000	0.000	0.000
64	A	369	ASP	-1	-0.812	-0.914	22.455	0.022	0.022	0.000	0.000	0.000	0.000
65	A	370	LEU	0	-0.042	-0.020	18.181	0.006	0.006	0.000	0.000	0.000	0.000
66	A	371	GLN	0	-0.078	-0.044	18.518	0.007	0.007	0.000	0.000	0.000	0.000
67	A	372	LYS	1	0.865	0.945	22.051	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	373	ASP	-1	-0.963	-0.965	25.855	0.082	0.082	0.000	0.000	0.000	0.000
69	A	374	ASP	-1	-0.813	-0.893	27.334	0.035	0.035	0.000	0.000	0.000	0.000
70	A	375	GLU	-1	-0.918	-0.966	29.402	0.051	0.051	0.000	0.000	0.000	0.000
71	A	376	ASP	-1	-0.877	-0.933	31.154	0.028	0.028	0.000	0.000	0.000	0.000
72	A	377	THR	0	-0.109	-0.085	27.227	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	378	ARG	1	0.892	0.941	22.639	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	379	GLU	-1	-0.888	-0.945	27.726	0.037	0.037	0.000	0.000	0.000	0.000
75	A	380	ALA	0	-0.033	-0.014	30.105	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	381	LEU	0	-0.041	-0.018	23.534	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	382	VAL	0	0.012	0.004	26.501	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	383	LYS	1	0.933	0.984	27.525	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	384	LYS	1	0.818	0.908	26.061	0.010	0.010	0.000	0.000	0.000	0.000
80	A	385	PHE	0	-0.050	-0.039	22.914	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	386	GLY	0	0.082	0.048	25.074	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	387	ALA	0	0.015	-0.015	24.474	0.002	0.002	0.000	0.000	0.000	0.000
83	A	388	GLN	0	0.016	0.006	22.119	0.012	0.012	0.000	0.000	0.000	0.000
84	A	389	ASN	0	-0.035	-0.030	20.085	0.004	0.004	0.000	0.000	0.000	0.000
85	A	390	VAL	0	0.006	0.013	19.401	0.000	0.000	0.000	0.000	0.000	0.000
86	A	391	ALA	0	0.015	0.009	19.299	0.009	0.009	0.000	0.000	0.000	0.000
87	A	392	ARG	1	0.936	0.965	15.927	0.016	0.016	0.000	0.000	0.000	0.000
88	A	393	ARG	1	0.740	0.866	14.679	0.039	0.039	0.000	0.000	0.000	0.000
89	A	394	ILE	0	0.020	0.004	14.921	0.003	0.003	0.000	0.000	0.000	0.000
90	A	395	GLU	-1	-0.911	-0.955	11.154	0.321	0.321	0.000	0.000	0.000	0.000
91	A	396	PHE	0	-0.052	-0.032	9.407	0.028	0.028	0.000	0.000	0.000	0.000
92	A	397	ARG	1	0.841	0.917	10.159	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	398	LYS	1	0.905	0.994	6.762	-0.524	-0.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:306:VAL)