FMO DATABASE

FMODB ID: 63JYZ

Calculation Name: 3K6G-A-Xray312

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-637105.804133
FMO2-HF: Nuclear repulsion	600605.361408
FMO2-HF: Total energy	-36500.442725
FMO2-MP2: Total energy	-36608.784436

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:305:ACE )

Summations of interaction energy for fragment #1(A:305:ACE )

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.
0.716	1.315	-0.004	-0.244	-0.351	0

Interaction energy analysis for fragmet #1(A:305:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.013

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].
3	A	307	SER	0	-0.039	-0.010	3.869	1.547	2.146	-0.004	-0.244	-0.351
4	A	308	GLN	0	0.064	0.009	6.778	-0.050	-0.050	0.000	0.000	0.000
5	A	309	PRO	0	-0.003	-0.013	9.736	0.023	0.023	0.000	0.000	0.000
6	A	310	GLU	-1	-0.826	-0.894	7.423	-1.624	-1.624	0.000	0.000	0.000
7	A	311	VAL	0	0.020	0.012	7.717	0.093	0.093	0.000	0.000	0.000
8	A	312	GLY	0	0.008	0.004	10.490	0.116	0.116	0.000	0.000	0.000
9	A	313	ALA	0	0.018	0.002	13.838	0.059	0.059	0.000	0.000	0.000
10	A	314	ALA	0	0.034	0.015	12.567	0.053	0.053	0.000	0.000	0.000
11	A	315	ILE	0	-0.007	-0.005	13.100	0.066	0.066	0.000	0.000	0.000
12	A	316	LYN	0	-0.031	-0.013	15.877	0.052	0.052	0.000	0.000	0.000
13	A	317	ILE	0	0.054	0.030	17.147	0.028	0.028	0.000	0.000	0.000
14	A	318	ILE	0	0.005	-0.005	15.148	0.028	0.028	0.000	0.000	0.000
15	A	319	ARG	1	0.894	0.934	19.263	0.160	0.160	0.000	0.000	0.000
16	A	320	GLN	0	0.011	0.010	21.583	0.005	0.005	0.000	0.000	0.000
17	A	321	LEU	0	-0.007	-0.004	21.224	0.015	0.015	0.000	0.000	0.000
18	A	322	MET	0	-0.049	-0.004	20.870	0.013	0.013	0.000	0.000	0.000
19	A	323	GLU	-1	-0.957	-0.964	24.848	-0.083	-0.083	0.000	0.000	0.000
20	A	324	LYS	1	0.920	0.972	27.358	0.110	0.110	0.000	0.000	0.000
21	A	325	PHE	0	-0.037	-0.034	26.742	0.005	0.005	0.000	0.000	0.000
22	A	326	ASN	0	-0.023	0.008	29.269	0.005	0.005	0.000	0.000	0.000
23	A	327	LEU	0	-0.023	-0.009	25.998	0.003	0.003	0.000	0.000	0.000
24	A	328	ASP	-1	-0.816	-0.889	24.479	-0.091	-0.091	0.000	0.000	0.000
25	A	329	LEU	0	0.090	0.001	17.258	-0.008	-0.008	0.000	0.000	0.000
26	A	330	SER	0	-0.009	-0.008	20.098	-0.022	-0.022	0.000	0.000	0.000
27	A	331	THR	0	-0.017	-0.009	21.154	-0.009	-0.009	0.000	0.000	0.000
28	A	332	VAL	0	0.014	0.011	20.150	-0.008	-0.008	0.000	0.000	0.000
29	A	333	THR	0	-0.025	-0.023	15.790	-0.028	-0.028	0.000	0.000	0.000
30	A	334	GLN	0	-0.041	-0.030	18.140	-0.014	-0.014	0.000	0.000	0.000
31	A	335	ALA	0	0.039	0.022	20.228	-0.002	-0.002	0.000	0.000	0.000
32	A	336	PHE	0	0.048	0.029	17.026	-0.006	-0.006	0.000	0.000	0.000
33	A	337	LEU	0	-0.034	-0.003	14.536	-0.010	-0.010	0.000	0.000	0.000
34	A	338	LYS	1	0.894	0.958	17.968	0.127	0.127	0.000	0.000	0.000
35	A	339	ASN	0	0.035	0.005	20.605	0.022	0.022	0.000	0.000	0.000
36	A	340	SER	0	0.012	0.011	17.420	-0.004	-0.004	0.000	0.000	0.000
37	A	341	GLY	0	-0.009	-0.002	15.975	-0.030	-0.030	0.000	0.000	0.000
38	A	342	GLU	-1	-0.890	-0.942	16.963	-0.219	-0.219	0.000	0.000	0.000
39	A	343	LEU	0	0.025	0.018	19.995	0.019	0.019	0.000	0.000	0.000
40	A	344	GLU	-1	-0.911	-0.943	21.475	-0.122	-0.122	0.000	0.000	0.000
41	A	345	ALA	0	0.035	0.019	23.647	0.013	0.013	0.000	0.000	0.000
42	A	346	THR	0	0.017	-0.016	21.340	0.013	0.013	0.000	0.000	0.000
43	A	347	SER	0	-0.051	-0.038	23.890	0.015	0.015	0.000	0.000	0.000
44	A	348	ALA	0	0.028	0.010	26.176	0.012	0.012	0.000	0.000	0.000
45	A	349	PHE	0	-0.014	0.001	26.120	0.009	0.009	0.000	0.000	0.000
46	A	350	LEU	0	-0.043	-0.028	23.851	0.009	0.009	0.000	0.000	0.000
47	A	351	ALA	0	-0.040	-0.006	28.272	0.008	0.008	0.000	0.000	0.000
48	A	352	SER	0	-0.048	-0.029	31.470	0.008	0.008	0.000	0.000	0.000
49	A	353	GLY	0	-0.005	0.007	31.106	0.006	0.006	0.000	0.000	0.000
50	A	354	GLN	0	-0.071	-0.051	31.294	-0.001	-0.001	0.000	0.000	0.000
51	A	355	ARG	1	0.857	0.958	24.777	0.134	0.134	0.000	0.000	0.000
52	A	356	ALA	0	0.027	-0.004	28.918	0.007	0.007	0.000	0.000	0.000
53	A	357	ASP	-1	-0.864	-0.940	27.704	-0.115	-0.115	0.000	0.000	0.000
54	A	358	GLY	0	-0.009	0.010	30.712	0.004	0.004	0.000	0.000	0.000
55	A	359	TYR	0	-0.028	0.000	28.885	0.006	0.006	0.000	0.000	0.000
56	A	360	PRO	0	-0.005	0.002	29.126	-0.003	-0.003	0.000	0.000	0.000
57	A	361	ILE	0	-0.009	-0.006	24.840	-0.008	-0.008	0.000	0.000	0.000
58	A	362	TRP	0	0.012	-0.001	22.105	0.008	0.008	0.000	0.000	0.000
59	A	363	SER	0	-0.059	-0.072	24.144	0.002	0.002	0.000	0.000	0.000
60	A	364	ARG	1	0.970	0.966	19.224	0.053	0.053	0.000	0.000	0.000
61	A	365	GLN	0	-0.006	-0.016	24.217	0.004	0.004	0.000	0.000	0.000
62	A	366	ASP	-1	-0.685	-0.783	24.985	-0.077	-0.077	0.000	0.000	0.000
63	A	367	ASP	-1	-0.824	-0.909	20.355	-0.138	-0.138	0.000	0.000	0.000
64	A	368	ILE	0	-0.087	-0.041	21.871	0.003	0.003	0.000	0.000	0.000
65	A	369	ASP	-1	-0.811	-0.914	23.840	-0.045	-0.045	0.000	0.000	0.000
66	A	370	LEU	0	-0.039	-0.018	19.908	0.002	0.002	0.000	0.000	0.000
67	A	371	GLN	0	-0.079	-0.043	19.014	-0.018	-0.018	0.000	0.000	0.000
68	A	372	LYS	1	0.863	0.943	22.552	0.046	0.046	0.000	0.000	0.000
69	A	373	ASP	-1	-0.963	-0.964	26.205	-0.035	-0.035	0.000	0.000	0.000
70	A	374	ASP	-1	-0.816	-0.895	27.434	-0.027	-0.027	0.000	0.000	0.000
71	A	375	GLU	-1	-0.919	-0.967	30.290	-0.039	-0.039	0.000	0.000	0.000
72	A	376	ASP	-1	-0.877	-0.933	32.242	-0.036	-0.036	0.000	0.000	0.000
73	A	377	THR	0	-0.109	-0.085	28.630	-0.003	-0.003	0.000	0.000	0.000
74	A	378	ARG	1	0.894	0.943	23.555	0.070	0.070	0.000	0.000	0.000
75	A	379	GLU	-1	-0.890	-0.945	29.242	-0.061	-0.061	0.000	0.000	0.000
76	A	380	ALA	0	-0.035	-0.014	32.095	-0.003	-0.003	0.000	0.000	0.000
77	A	381	LEU	0	-0.037	-0.017	25.503	-0.005	-0.005	0.000	0.000	0.000
78	A	382	VAL	0	0.008	0.003	28.793	-0.008	-0.008	0.000	0.000	0.000
79	A	383	LYS	1	0.933	0.984	30.032	0.046	0.046	0.000	0.000	0.000
80	A	384	LYS	1	0.818	0.908	29.401	0.072	0.072	0.000	0.000	0.000
81	A	385	PHE	0	-0.050	-0.040	26.625	-0.003	-0.003	0.000	0.000	0.000
82	A	386	GLY	0	0.085	0.048	28.500	-0.006	-0.006	0.000	0.000	0.000
83	A	387	ALA	0	0.013	-0.017	27.466	-0.007	-0.007	0.000	0.000	0.000
84	A	388	GLN	0	0.017	0.006	25.353	-0.010	-0.010	0.000	0.000	0.000
85	A	389	ASN	0	-0.034	-0.029	23.536	-0.027	-0.027	0.000	0.000	0.000
86	A	390	VAL	0	0.007	0.013	22.478	-0.013	-0.013	0.000	0.000	0.000
87	A	391	ALA	0	0.010	0.007	21.709	-0.008	-0.008	0.000	0.000	0.000
88	A	392	ARG	1	0.940	0.966	19.007	0.153	0.153	0.000	0.000	0.000
89	A	393	ARG	1	0.739	0.867	17.708	0.146	0.146	0.000	0.000	0.000
90	A	394	ILE	0	0.016	0.002	17.224	-0.017	-0.017	0.000	0.000	0.000
91	A	395	GLU	-1	-0.910	-0.955	13.303	-0.375	-0.375	0.000	0.000	0.000
92	A	396	PHE	0	-0.046	-0.030	13.335	-0.051	-0.051	0.000	0.000	0.000
93	A	397	ARG	1	0.846	0.913	12.602	0.125	0.125	0.000	0.000	0.000
94	A	398	LYS	1	0.908	0.997	8.604	0.718	0.718	0.000	0.000	0.000
95	A	399	NME	0	-0.011	0.000	9.901	-0.056	-0.056	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:305:ACE )